diff --git a/Common/CommonMethods.py b/Common/CommonMethods.py index 7081186..235768d 100644 --- a/Common/CommonMethods.py +++ b/Common/CommonMethods.py @@ -31,68 +31,84 @@ def ComputeLewisNumber(flame:ct.Solution): Le_species = flame.thermal_conductivity/flame.cp_mass/flame.density_mass/(flame.mix_diff_coeffs+1e-15) return Le_species -def avg_Le_start_end(Le_sp:np.ndarray): - Le_av = 0.5*(Le_sp[0] + Le_sp[-1]) - return Le_av - -def avg_Le_arythmic(Le_sp:np.ndarray): - Le_av = np.average(Le_sp) - return Le_av - -def avg_Le_min_max(Le_sp:np.ndarray): - Le_av = 0.5*(np.min(Le_sp)+np.max(Le_sp)) - return Le_av - -def avg_Le_unity(Le_sp:np.ndarray): - Le_av = np.ones(np.shape(Le_sp)) - return Le_av - -def avg_Le_const(Le_sp:np.ndarray, Le_const:float): - Le_av = Le_const * np.ones(np.shape(Le_sp)) - return Le_av - -def avg_Le_local(Le_sp:np.ndarray): - return Le_sp - - -def GetReferenceData(dataset_file:str, x_vars:list[str], train_variables:list[str],dtype=np.float32): - """Read csv file and collect input-output pairs into a numpy array of a set data type. - - :param dataset_file: file path name to csv file - :type dataset_file: str - :param x_vars: controlling variables - :type x_vars: list[str] - :param train_variables: output variables - :type train_variables: list[str] - :param dtype: data type by which to output data arrays, defaults to np.float32 - :type dtype: dtype, optional - :return: data arrays for controlling variable and dependent variable data. - :rtype: np.ndarray[float],np.ndarray[float] +def avg_Le_const(from_flamelet_solution:np.ndarray, replacment_value:float): + """Replace local solution of the species Lewis number with a constant value + + :param from_flamelet_solution: species Lewis number from flamelet solution + :type from_flamelet_solution: np.ndarray + :param replacment_value: constant species Lewis number + :type replacment_value: float + :return: array with constant species Lewis numbers + :rtype: np.ndarray[float] """ - - # Open data file and get variable names from the first line - fid = open(dataset_file, 'r') - line = fid.readline() - fid.close() - line = line.strip() - line_split = line.split(',') - if(line_split[0][0] == '"'): - varnames = [s[1:-1] for s in line_split] - else: - varnames = line_split - - # Get indices of controlling and train variables - iVar_x = [varnames.index(v) for v in x_vars] - iVar_y = [varnames.index(v) for v in train_variables] - - # Retrieve respective data from data set - D = np.loadtxt(dataset_file, delimiter=',', skiprows=1, dtype=dtype) - X_data = D[:, iVar_x] - Y_data = D[:, iVar_y] - - return X_data, Y_data - -def write_SU2_MLP(file_out:str, weights:list[np.ndarray], biases:list[np.ndarray],activation_function_name:str,train_vars:list[str], controlling_vars:list[str], scaler_function:str,scaler_function_vals_in:list[list[float]],scaler_function_vals_out:list[float],additional_header_info_function=None): + const_species_lewis_number = replacment_value * np.ones(np.shape(from_flamelet_solution)) + return const_species_lewis_number + +class readStateDataFromFile: + __dataset_filepath:str="" + __controlling_variable_names:list[str]=[] + __state_variable_names:list[str]=[] + __dtype:type=np.float32 + __varnames_from_file:list[str]=None + + def __new__(self, dataset_filepath:str, controlling_variables:list[str], state_variables:list[str],dtype=np.float32): + """Load data for a set of controlling variables and for a set of state variables from a csv file. + + :param dataset_filepath: _description_ + :type dataset_filepath: str + :param controlling_variables: _description_ + :type controlling_variables: list[str] + :param state_variables: _description_ + :type state_variables: list[str] + :param dtype: _description_, defaults to np.float32 + :type dtype: _type_, optional + :return: _description_ + :rtype: _type_ + """ + self.__dataset_filepath=dataset_filepath + self.__controlling_variable_names = controlling_variables.copy() + self.__state_variable_names = state_variables.copy() + self.__dtype=dtype + + self.__varnames_from_file = self.__getLabelsFromCSVFile(self) + self.__checkIfVarInFile(self, self.__controlling_variable_names) + self.__checkIfVarInFile(self, self.__state_variable_names) + + return self.__loadDataFromFile(self) + + def __getLabelsFromCSVFile(self): + fid = open(self.__dataset_filepath, 'r') + first_line = fid.readline() + fid.close() + line_split = first_line.strip().split(',') + varnames = [varname.strip("\"").strip("\'") for varname in line_split] + return varnames + + def __checkIfVarInFile(self, varnames_to_check:list[str]): + unsupported_vars = [] + for var in varnames_to_check: + if var not in self.__varnames_from_file: + unsupported_vars.append(var) + if any(unsupported_vars): + raise Exception("The variables %s were not found in the file" % (",".join(var for var in unsupported_vars))) + return + + def __loadDataFromFile(self): + index_controlling_variables = [self.__varnames_from_file.index(v) for v in self.__controlling_variable_names] + index_state_variables = [self.__varnames_from_file.index(v) for v in self.__state_variable_names] + + # Retrieve respective data from data set + data_from_csv_file = np.loadtxt(self.__dataset_filepath, delimiter=',', skiprows=1, dtype=self.__dtype) + if data_from_csv_file.shape[1] != len(self.__varnames_from_file): + raise Exception("Number of labels is not equal to the number of data entries in %s" % self.__dataset_filepath) + + data_controlling_variables = data_from_csv_file[:, index_controlling_variables] + data_state_variables = data_from_csv_file[:, index_state_variables] + return data_controlling_variables, data_state_variables + + + +def writeMLPForSU2(file_out:str, weights:list[np.ndarray], biases:list[np.ndarray],activation_function_name:str,train_vars:list[str], controlling_vars:list[str], scaler_function:str,scaler_function_vals_in:list[list[float]],scaler_function_vals_out:list[float],additional_header_info_function=None): """Write ASCII file that can be loaded into SU2 through the MLPCpp submodule containing the network weights and biases. :param file_out: MLP output file name @@ -117,7 +133,6 @@ def write_SU2_MLP(file_out:str, weights:list[np.ndarray], biases:list[np.ndarray :type additional_header_info_function: function, optional """ n_layers = len(weights)+1 - weights_for_output = weights biases_for_output = biases diff --git a/Common/Config_base.py b/Common/Config_base.py index 21140c6..8f94ca8 100644 --- a/Common/Config_base.py +++ b/Common/Config_base.py @@ -29,7 +29,7 @@ import numpy as np from Common.Properties import DefaultProperties, ActivationFunctionOptions -from Common.CommonMethods import write_SU2_MLP +from Common.CommonMethods import writeMLPForSU2 class Config: """Base class for the SU2 DataMiner configuration. @@ -434,7 +434,7 @@ def WriteSU2MLP(self, file_name_out:str): :param file_name_out: MLP file name :type file_name_out: str """ - return write_SU2_MLP(file_name_out,\ + return writeMLPForSU2(file_name_out,\ weights=self._MLP_weights,\ biases=self._MLP_biases,\ activation_function_name=self._activation_function,\ diff --git a/Common/DataDrivenConfig.py b/Common/DataDrivenConfig.py index 539da49..ad1c69f 100644 --- a/Common/DataDrivenConfig.py +++ b/Common/DataDrivenConfig.py @@ -38,7 +38,7 @@ #---------------------------------------------------------------------------------------------# # Importing DataMiner classes and functions #---------------------------------------------------------------------------------------------# -from Common.Properties import DefaultSettings_NICFD, DefaultSettings_FGM +from Common.Properties import DefaultSettings_NICFD, DefaultSettings_FGM, FlameletSolverOptions from Common.Config_base import Config from Common.CommonMethods import * @@ -787,6 +787,8 @@ class Config_FGM(Config): __generate_equilibrium:bool = DefaultSettings_FGM.include_equilibrium # Generate chemical equilibrium data __generate_counterflames:bool = DefaultSettings_FGM.include_counterflames # Generate counter-flow diffusion flamelets. + __flamelet_types:list[str] = [FlameletSolverOptions[0]] + __write_MATLAB_files:bool = False # Write TableGenerator compatible flamelet files. gas:ct.Solution = None # Cantera solution object. @@ -801,7 +803,7 @@ class Config_FGM(Config): __lookup_variables:list[str] = ["Heat_Release"] # Extra look-up variables to read from flamelet data - __Np_per_flamelet:int = 2**DefaultSettings_FGM.batch_size_exponent # Number of data points to interpolate from flamelet data. + __Np_per_flamelet:int = None # Number of data points to interpolate from flamelet data. # MLP output groups and architecture information. __MLP_output_groups:list[list[str]] = None # Output variables for each MLP. @@ -1489,6 +1491,45 @@ def GetMixtureStatus(self): """ return self.__run_mixture_fraction + def includeFlameletType(self, flamelet_type:str="FREEFLAME"): + + if flamelet_type not in FlameletSolverOptions: + raise Exception("%s is not recognized as a viable flamelet type" % flamelet_type) + + if flamelet_type not in self.__flamelet_types: + self.__flamelet_types.append(flamelet_type) + + return + + def setFlameletTypes(self, flamelet_types:list[str]): + self.__flamelet_types = flamelet_types.copy() + self.__checkFlameletTypes() + return + + def __checkFlameletTypes(self): + self.__generate_burnerflames = "BURNERFLAME" in self.__flamelet_types + self.__generate_freeflames = "FREEFLAME" in self.__flamelet_types + self.__generate_counterflames = "COUNTERFLAME" in self.__flamelet_types + self.__generate_equilibrium = "EQUILIBRIUM" in self.__flamelet_types + self.__generate_extra_interpolated_burnerflames = "BURNERFLAME_INT" in self.__flamelet_types + return + + def excludeFlameletType(self, flamelet_type:str): + if flamelet_type not in FlameletSolverOptions: + raise Exception("%s is not recognized as a viable flamelet type" % flamelet_type) + + if flamelet_type in self.__flamelet_types: + self.__flamelet_types.remove(flamelet_type) + + self.__checkFlameletTypes() + if len(self.__flamelet_types) == 0: + raise Exception("At least one flamelet type should be included in the manifold") + + return + + def getFlameletTypes(self): + return self.__flamelet_types + def RunFreeFlames(self, input:bool=DefaultSettings_FGM.include_freeflames): """ Include adiabatic free flame data in the manifold. @@ -1498,8 +1539,8 @@ def RunFreeFlames(self, input:bool=DefaultSettings_FGM.include_freeflames): """ self.__generate_freeflames = input + self.includeFlameletType("FREEFLAME") return - def RunBurnerFlames(self, input:bool=DefaultSettings_FGM.include_burnerflames): """ Include burner-stabilized flame data in the manifold. @@ -1509,6 +1550,7 @@ def RunBurnerFlames(self, input:bool=DefaultSettings_FGM.include_burnerflames): """ self.__generate_burnerflames = input + self.includeFlameletType("BURNERFLAME") return def RunEquilibrium(self, input:bool=DefaultSettings_FGM.include_equilibrium): @@ -1520,6 +1562,7 @@ def RunEquilibrium(self, input:bool=DefaultSettings_FGM.include_equilibrium): """ self.__generate_equilibrium = input + self.includeFlameletType("EQUILIBRIUM") return def RunCounterFlames(self, input:bool=DefaultSettings_FGM.include_counterflames): @@ -1531,6 +1574,7 @@ def RunCounterFlames(self, input:bool=DefaultSettings_FGM.include_counterflames) """ self.__generate_counterflames = input + self.includeFlameletType("COUNTERFLAME") return def RunExtraInterpolatedBurnerFlames(self, input:bool=True): @@ -1542,6 +1586,7 @@ def RunExtraInterpolatedBurnerFlames(self, input:bool=True): """ self.__generate_extra_interpolated_burnerflames = input + self.includeFlameletType("INT_BURNERFLAME") return def GenerateFreeFlames(self): @@ -1877,7 +1922,7 @@ def AverageLewisNumber(self, Le_sp:np.ndarray, iSp:int): Le_av = self.__Le_avg_method(Le_sp) return Le_av - def SetAverageLewisNumbers(self, mixture_status:float=None, reactant_temperature:float=None): + def SetAverageLewisNumbers(self, equivalence_ratio:float=None, reactant_temperature:float=None): """Define the constant specie Lewis numbers for a given mixture status and reactant temperature. :param mixture_status: equivalence ratio or mixture fraction, defaults to the average of the manifold bounds. @@ -1886,12 +1931,10 @@ def SetAverageLewisNumbers(self, mixture_status:float=None, reactant_temperature :type reactant_temperature: float, optional :raises Exception: if negative mixture status value or temperature is provided. """ - if mixture_status != None: - if mixture_status < 0: + if equivalence_ratio: + if equivalence_ratio < 0: raise Exception("Mixture status value should be positive.") - if self.__run_mixture_fraction and mixture_status > 1: - raise Exception("Mixture fraction should be between zero and one.") - if reactant_temperature != None: + if reactant_temperature: if reactant_temperature < 0: raise Exception("Reactant temperature should be positive.") @@ -1905,19 +1948,20 @@ def SetAverageLewisNumbers(self, mixture_status:float=None, reactant_temperature T_reactants = reactant_temperature self.__Le_avg_T_unb = T_reactants - if (mixture_status == None): - if (self.__Le_avg_eq_ratio == None): - mixture_status_gas = 0.5*(self.__mix_status_lower + self.__mix_status_upper) + if not equivalence_ratio: + if not self.__Le_avg_eq_ratio: + if self.__run_mixture_fraction: + mixture_status_gas = 0.5 + else: + mixture_status_gas = 0.5*(self.__mix_status_lower + self.__mix_status_upper) else: mixture_status_gas = self.__Le_avg_eq_ratio else: - mixture_status_gas = mixture_status + mixture_status_gas = equivalence_ratio self.__Le_avg_eq_ratio = mixture_status_gas self.gas.TP =T_reactants, DefaultSettings_FGM.pressure - if self.__run_mixture_fraction: - self.gas.set_mixture_fraction(self.__Le_avg_eq_ratio, self.__fuel_string, self.__oxidizer_string) - else: - self.gas.set_equivalence_ratio(self.__Le_avg_eq_ratio, self.__fuel_string, self.__oxidizer_string) + + self.gas.set_equivalence_ratio(self.__Le_avg_eq_ratio, self.__fuel_string, self.__oxidizer_string) Le_reactants = ComputeLewisNumber(self.gas) self.gas.equilibrate("HP") @@ -2370,7 +2414,7 @@ def UpdateMLPHyperParams(self, trainer): def WriteSU2MLP(self, file_name_out:str, group_idx:int=-1): if group_idx == -1: for iGroup in range(self.GetNMLPOutputGroups()): - write_SU2_MLP(file_name_out+"_"+str(iGroup+1),\ + writeMLPForSU2(file_name_out+"_"+str(iGroup+1),\ weights=self._MLP_weights[iGroup],\ biases=self._MLP_biases[iGroup],\ activation_function_name=self.__activation_function[iGroup],\ @@ -2382,7 +2426,7 @@ def WriteSU2MLP(self, file_name_out:str, group_idx:int=-1): additional_header_info_function=self.__write_progress_variable_definition) else: iGroup = group_idx - write_SU2_MLP(file_name_out+"_"+str(iGroup+1),\ + writeMLPForSU2(file_name_out+"_"+str(iGroup+1),\ weights=self._MLP_weights[iGroup],\ biases=self._MLP_biases[iGroup],\ activation_function_name=self.__activation_function[iGroup],\ @@ -2404,7 +2448,7 @@ def __writeNULLMLP(self, header): scaler_function="robust" scaler_function_vals_in = self._scaler_function_vals_in[0] scaler_function_vals_out = np.zeros([1,2]) - write_SU2_MLP(header+"_NULL",weights=weights,biases=biases,activation_function_name=activation_function,controlling_vars=control_vars,train_vars=train_vars,scaler_function=scaler_function,scaler_function_vals_in=scaler_function_vals_in,scaler_function_vals_out=scaler_function_vals_out,additional_header_info_function=self.__write_progress_variable_definition) + writeMLPForSU2(header+"_NULL",weights=weights,biases=biases,activation_function_name=activation_function,controlling_vars=control_vars,train_vars=train_vars,scaler_function=scaler_function,scaler_function_vals_in=scaler_function_vals_in,scaler_function_vals_out=scaler_function_vals_out,additional_header_info_function=self.__write_progress_variable_definition) return def __write_progress_variable_definition(self, fid): fid.write("Progress variable definition: " + "+".join(("%+.6e*%s" % (w, s)) for w, s in zip(self.__pv_weights, self.__pv_definition))) @@ -2419,7 +2463,6 @@ def SaveConfig(self): :type file_name: str """ self.__SynchronizeSettings() - file = open(self._config_name+'.cfg','wb') pickle.dump(self, file) file.close() diff --git a/Common/Properties.py b/Common/Properties.py index 2debc1f..284599b 100644 --- a/Common/Properties.py +++ b/Common/Properties.py @@ -232,3 +232,4 @@ class DefaultSettings_FGM(DefaultProperties): "sigmoid" : tf.keras.activations.sigmoid,\ "swish" : tf.keras.activations.swish} +FlameletSolverOptions:list[str] = ["FREEFLAME", "BURNERFLAME", "EQUILIBRIUM", "INT_BURNERFLAME","COUNTERFLAME"] \ No newline at end of file diff --git a/Data_Generation/DataGenerator_FGM.py b/Data_Generation/DataGenerator_FGM.py index 02bd292..57f40f8 100644 --- a/Data_Generation/DataGenerator_FGM.py +++ b/Data_Generation/DataGenerator_FGM.py @@ -28,9 +28,9 @@ #---------------------------------------------------------------------------------------------# import cantera as ct import numpy as np -import csv -from os import path, mkdir -from os import listdir as _listdir +from typing import Dict +import copy +from os import getcwd from joblib import Parallel, delayed from threadpoolctl import threadpool_limits @@ -40,8 +40,9 @@ #---------------------------------------------------------------------------------------------# from Common.DataDrivenConfig import Config_FGM from Data_Generation.DataGenerator_Base import DataGenerator_Base -from Common.CommonMethods import ComputeLewisNumber -from Common.Properties import DefaultSettings_FGM,FGMVars +from Common.Properties import DefaultSettings_FGM + +from Data_Generation.FlameletSolvers import FlameletSolverDict, FlameletSolver_Cantera, FreeFlameSolver, BurnerFlameSolver, EquilibriumSolver class DataGenerator_Cantera(DataGenerator_Base): """Generate flamelet data using Cantera. @@ -53,11 +54,13 @@ class DataGenerator_Cantera(DataGenerator_Base): _Config:Config_FGM # Save directory for computed flamelet data - __matlab__output_dir:str = "./" + __matlab__output_dir:str = getcwd() __fuel_string:str = '' __oxidizer_string:str = '' + __tag_for_mixture_status:str = "phi" + __n_flamelets:int = DefaultSettings_FGM.Np_temp # Number of adiabatic and burner flame computations per mixture fraction __n_mdot_extra_flamelets:int = 20 # Number of interpolation steps for extra interpolated burner-stabilized flamelets __T_unburnt_upper:float = DefaultSettings_FGM.T_max # Highest unburnt reactant temperature @@ -72,15 +75,24 @@ class DataGenerator_Cantera(DataGenerator_Base): __define_equivalence_ratio:bool = not DefaultSettings_FGM.run_mixture_fraction # Define unburnt mixture via the equivalence ratio __unb_mixture_status:list[float] = [] - - __translate_to_matlab:bool = False # Save a copy of the flamelet data file in Matlab table generator format - + __flameletSolverDict:Dict[str, FlameletSolver_Cantera] + __run_freeflames:bool = DefaultSettings_FGM.include_freeflames # Run adiabatic flame computations __run_extra_interpolated_burnerflames:bool = True # Run extra interpolated burner-stabilized flame computations __run_burnerflames:bool = DefaultSettings_FGM.include_burnerflames # Run burner stabilized flame computations __run_equilibrium:bool = DefaultSettings_FGM.include_equilibrium # Run chemical equilibrium computations __run_counterflames:bool = DefaultSettings_FGM.include_counterflames # Run counter-flow diffusion flamelet simulations. + __freeFlameSolver:FreeFlameSolver = None + __burnerFlameSolver:BurnerFlameSolver = None + __equilibriumSolver:EquilibriumSolver = None + + + __freeflame_storage_folder:str = None + __burnerflame_storage_folder:str = None + __equilibrium_storage_folder:str = None + __counterflame_storage_folder:str = None + __u_fuel:float = 1.0 # Fuel stream velocity in counter-flow diffusion flame. __u_oxidizer:float = None # Oxidizer stream velocity in counter-flow diffusion flame. @@ -104,7 +116,7 @@ def __init__(self, Config:Config_FGM=None): self._Config = Config_FGM() else: print("Initializing flamelet generator from Config_FGM with name " + self._Config.GetConfigName()) - self.__SynchronizeSettings() + self.__SynchronizeSettings() return @@ -113,35 +125,14 @@ def __SynchronizeSettings(self): """ self.__fuel_string = self._Config.GetFuelString() self.__oxidizer_string = self._Config.GetOxidizerString() - - self.__reaction_mechanism = self._Config.GetReactionMechanism() - self.__transport_model = self._Config.GetTransportModel() - self.gas = ct.Solution(self._Config.GetReactionMechanism()) - self.__n_flamelets = self._Config.GetNpTemp() - self.__n_mdot_flamelets = self._Config.GetNpMdot() - self.__n_mdot_extra_flamelets = self._Config.GetNpMdotExtra() - self.__mdot_dH_target = self._Config.GetMdotDHTarget() - self.__src_interp_exponent = self._Config.GetSrcInterpExponent() - self.__initial_grid_length = self._Config.GetInitialGridLength() - [self.__T_unburnt_lower, self.__T_unburnt_upper] = self._Config.GetUnbTempBounds() - - self.__define_equivalence_ratio = (not self._Config.GetMixtureStatus()) - self.__unb_mixture_status = np.linspace(self._Config.GetMixtureBounds()[0], self._Config.GetMixtureBounds()[1], self._Config.GetNpMix()) - self.__run_freeflames = self._Config.GenerateFreeFlames() - self.__run_extra_interpolated_burnerflames = self._Config.GenerateExtraInterpolatedBurnerFlames() - self.__run_burnerflames = self._Config.GenerateBurnerFlames() - self.__run_equilibrium = self._Config.GenerateEquilibrium() - self.__run_counterflames = self._Config.GenerateCounterFlames() - - self.__PrepareOutputDirectories() - self.__translate_to_matlab = self._Config.WriteMatlabFiles() - if self.__translate_to_matlab: - self.__PrepareOutputDirectories_Matlab() self._Config.ComputeMixFracConstants() - self.z_i = self._Config.GetMixtureFractionCoefficients() - self.c = self._Config.GetMixtureFractionConstant() + + self.__flameletSolverDict = {} + for flamelet_type in self._Config.getFlameletTypes(): + self.__flameletSolverDict[flamelet_type] = FlameletSolverDict[flamelet_type](self._Config) + return def SetLoglevel(self, loglevel:int=0): @@ -152,47 +143,12 @@ def SetInitialGridLength(self, length:float): """Set the initial domain length (in metres) for new flamelet grids.""" self.__initial_grid_length = length - def SetFreeFlameRefineCriteria(self, ratio:float=3, slope:float=0.03, curve:float=0.03, prune:float=0.01): - """Set the grid refinement criteria for the free-flame (adiabatic) solver. - - :param ratio: Maximum ratio of adjacent grid spacings, defaults to 3. - :param slope: Maximum relative slope of the solution, defaults to 0.03. - :param curve: Maximum relative curvature of the solution, defaults to 0.03. - :param prune: Threshold for grid point removal, defaults to 0.01. - :raises Exception: if any value is not strictly positive. - """ - if (any(v <= 0 for v in (ratio, slope, curve)) or (prune < 0)): - raise Exception("All refine criteria values must be strictly positive.") - self.__free_flame_refine = {"ratio": ratio, "slope": slope, "curve": curve, "prune": prune} - return - - def SetBurnerFlameRefineCriteria(self, ratio:float=3, slope:float=0.15, curve:float=0.15, prune:float=0.01): - """Set the grid refinement criteria for the burner-stabilized flame solver. - - :param ratio: Maximum ratio of adjacent grid spacings, defaults to 3. - :param slope: Maximum relative slope of the solution, defaults to 0.15. - :param curve: Maximum relative curvature of the solution, defaults to 0.15. - :param prune: Threshold for grid point removal, defaults to 0.01. - :raises Exception: if any value is not strictly positive. - """ - if (any(v <= 0 for v in (ratio, slope, curve)) or (prune < 0)): - raise Exception("All refine criteria values must be strictly positive.") - self.__burner_flame_refine = {"ratio": ratio, "slope": slope, "curve": curve, "prune": prune} - return - - def SetCounterFlameRefineCriteria(self, ratio:float=3, slope:float=0.04, curve:float=0.06, prune:float=0.01): - """Set the grid refinement criteria for the counter-flow diffusion flame solver. - - :param ratio: Maximum ratio of adjacent grid spacings, defaults to 3. - :param slope: Maximum relative slope of the solution, defaults to 0.04. - :param curve: Maximum relative curvature of the solution, defaults to 0.06. - :param prune: Threshold for grid point removal, defaults to 0.01. - :raises Exception: if any value is not strictly positive. - """ - if (any(v <= 0 for v in (ratio, slope, curve)) or (prune < 0)): - raise Exception("All refine criteria values must be strictly positive.") - self.__counter_flame_refine = {"ratio": ratio, "slope": slope, "curve": curve, "prune": prune} + def setRefinementCriteria(self, flamelet_type:str, ratio:float=3, slope:float=0.03, curve:float=0.03, prune:float=0.01): + if flamelet_type not in self.__flameletSolverDict.keys(): + raise Exception("%s is included in the available flamelet types" % flamelet_type) + self.__flameletSolverDict[flamelet_type].setGridRefinementCriteria(ratio, slope, curve, prune) return + def SetMdotDHTarget(self, dH_target:float): """Set the target enthalpy step between successive burner-stabilized flamelets. @@ -259,9 +215,8 @@ def SetNpTemp(self, n_flamelets_new:int): :type n_flamelets_new: int :raises Exception: if the provided number is lower than one. """ - if n_flamelets_new < 1: - raise Exception("Number of flamelets should be higher than one.") - self.__n_flamelets = n_flamelets_new + self._Config.SetNpTemp(n_flamelets_new) + self.__SynchronizeSettings() return def SetUnbTempBounds(self, T_unb_lower:float, T_unb_upper:float): @@ -275,33 +230,50 @@ def SetUnbTempBounds(self, T_unb_lower:float, T_unb_upper:float): :raise: Exception: if lower temperature value exceeds upper temperature value. """ - - if (T_unb_lower >= T_unb_upper): - raise Exception("Lower unburnt temperature bound should be below upper bound.") - else: - self.__T_unburnt_upper = T_unb_upper - self.__T_unburnt_lower = T_unb_lower + self._Config.SetUnbTempBounds(T_unb_lower, T_unb_upper) + self.__SynchronizeSettings() return def RunMixtureFraction(self): """Define the mixture status as mixture fraction instead of equivalence ratio. """ - self.__define_equivalence_ratio = False + self._Config.DefineMixtureStatus(True) + self.__SynchronizeSettings() return def RunEquivalenceRatio(self): """Define the mixture status as equivalence ratio instead of mixture fraction. """ - self.__define_equivalence_ratio = True + self._Config.DefineMixtureStatus(False) + self.__SynchronizeSettings() return + def includeFlameletType(self, flamelet_type:str="FREEFLAME"): + self._Config.includeFlameletType(flamelet_type) + self.__SynchronizeSettings() + + return + + def excludeFlameletType(self, flamelet_type:str): + self._Config.excludeFlameletType(flamelet_type) + self.__SynchronizeSettings() + + return + + def getFlameletTypes(self): + return self._Config.getFlameletTypes() + def RunFreeFlames(self, input:bool=True): """Include adiabatic free-flame data in the manifold. :param input: Generate adiabatic free-flame data. :type input: bool """ - self.__run_freeflames = input + if input: + self._Config.includeFlameletType("FREEFLAME") + else: + self._Config.excludeFlameletType("FREEFLAME") + self.__SynchronizeSettings() return def RunBurnerFlames(self, input:bool=True): @@ -310,7 +282,11 @@ def RunBurnerFlames(self, input:bool=True): :param input: Generate burner-stabilized flamelet data. :type input: bool """ - self.__run_burnerflames = input + if input: + self._Config.includeFlameletType("BURNERFLAME") + else: + self._Config.excludeFlameletType("BURNERFLAME") + self.__SynchronizeSettings() return def RunEquilibrium(self, input:bool=True): @@ -319,17 +295,13 @@ def RunEquilibrium(self, input:bool=True): :param input: Generate chemical equilibrium data. :type input: bool """ - self.__run_equilibrium = input + if input: + self._Config.includeFlameletType("EQUILIBRIUM") + else: + self._Config.excludeFlameletType("EQUILIBRIUM") + self.__SynchronizeSettings() return - def RunCounterFlowFlames(self, input:bool=True): - """Include counter-flow diffusion flame data in the manifold. - - :param input: Generate counter-flow diffusion flamelet data. - :type input: bool - """ - self.__run_counterflames = input - return def RunExtraInterpolatedBurnerFlames(self, input:bool=True): """Include extra interpolated burner-stabilized flame data in the manifold. @@ -337,7 +309,11 @@ def RunExtraInterpolatedBurnerFlames(self, input:bool=True): :param input: Generate extra interpolated burner-stabilized flamelet data. :type input: bool """ - self.__run_extra_interpolated_burnerflames = input + if input: + self._Config.includeFlameletType("INT_BURNERFLAME") + else: + self._Config.excludeFlameletType("INT_BURNERFLAME") + self.__SynchronizeSettings() return def SetNpMdotExtra(self, n_extra:int): @@ -349,7 +325,7 @@ def SetNpMdotExtra(self, n_extra:int): """ if n_extra < 1: raise Exception("Number of extra interpolated mdot flamelets should be higher than one.") - self.__n_mdot_extra_flamelets = n_extra + self._Config.SetNpMdotExtra(n_extra) return def SetMixtureValues(self, mixture_values:list[float]): @@ -361,9 +337,10 @@ def SetMixtureValues(self, mixture_values:list[float]): """ if len(mixture_values) == 0: raise Exception("At least one mixture status value should be provided.") - self.__unb_mixture_status = [] - for phi in mixture_values: - self.__unb_mixture_status.append(phi) + if any([phi < 0 for phi in mixture_values]): + raise Exception("Mixture values should be strictly positive") + + self.__unb_mixture_status = [phi for phi in mixture_values] return def SetReactionMechanism(self, reaction_mechanism:str): @@ -387,12 +364,6 @@ def SetTransportModel(self, transport_model:str): self.__SynchronizeSettings() return - def TranslateToMatlab(self): - """Save a copy of the flamelet data in Matlab TableMaster format. - """ - self.__translate_to_matlab = True - return - def SetOutputDir(self, output_dir_new:str): """Define the flamelet data output directory manually. @@ -404,461 +375,12 @@ def SetOutputDir(self, output_dir_new:str): self.__SynchronizeSettings() return - def SetMatlabOutputDir(self, output_dir_new): - self.__matlab__output_dir = output_dir_new - self.__PrepareOutputDirectories_Matlab() - - def __PrepareOutputDirectories(self): - """Create sub-directories for the different types of flamelet data. - """ - if (not path.isdir(self.GetOutputDir()+'/freeflame_data')) and self.__run_freeflames: - mkdir(self.GetOutputDir()+'/freeflame_data') - if (not path.isdir(self.GetOutputDir()+'/burnerflame_data')) and self.__run_burnerflames: - mkdir(self.GetOutputDir()+'/burnerflame_data') - if (not path.isdir(self.GetOutputDir()+'/equilibrium_data')) and self.__run_equilibrium: - mkdir(self.GetOutputDir()+'/equilibrium_data') - if (not path.isdir(self.GetOutputDir()+'/counterflame_data')) and self.__run_counterflames: - mkdir(self.GetOutputDir()+'/counterflame_data') - return - - def __PrepareOutputDirectories_Matlab(self): - if (not path.isdir(self.__matlab__output_dir+'freeflame_data_MATLAB')) and self.__run_freeflames: - mkdir(self.__matlab__output_dir+'freeflame_data_MATLAB') - if (not path.isdir(self.__matlab__output_dir+'burnerflame_data_MATLAB')) and self.__run_burnerflames: - mkdir(self.__matlab__output_dir+'burnerflame_data_MATLAB') - if (not path.isdir(self.__matlab__output_dir+'equilibrium_data_MATLAB')) and self.__run_equilibrium: - mkdir(self.__matlab__output_dir+'equilibrium_data_MATLAB') - if (not path.isdir(self.__matlab__output_dir+'counterflame_data_MATLAB')) and self.__run_counterflames: - mkdir(self.__matlab__output_dir+'counterflame_data_MATLAB') + def computeSingleFlamelet(self, flamelet_type:str, **solver_settings): + flameletSolver:FlameletSolver_Cantera = self.__flameletSolverDict[flamelet_type] + flameletSolver.solveAndSaveFor(**solver_settings) return - - def ComputeFreeFlames(self, mix_status:float, T_ub:float, i_freeflame:int=0, prev_flame:ct.FreeFlame=None): - """Generate adiabatic free-flamelet data for a specific mixture fraction or equivalence ratio and reactant temperature. - - :param mix_status: Equivalence ratio or mixture fraction value. - :type mix_status: float - :param T_ub: Reactant temperature in Kelvin. - :type T_ub: float - :param i_freeflame: Solution index, defaults to 0 - :type i_freeflame: int, optional - :param prev_flame: Converged FreeFlame from the previous temperature step to restart from, defaults to None. - :type prev_flame: ct.FreeFlame, optional - :return: Converged FreeFlame object on success, None on failure. - :rtype: ct.FreeFlame or None - """ - if self.__define_equivalence_ratio: - folder_header = "phi" - else: - folder_header = "mixfrac" - # Setting unburnt temperature and pressure - self.gas.TP = T_ub, ct.one_atm - # Defining mixture ratio based on equivalence ratio or mixture fraction. - if self.__define_equivalence_ratio: - self.gas.set_equivalence_ratio(mix_status, self.__fuel_string, self.__oxidizer_string) - else: - self.gas.set_mixture_fraction(mix_status, self.__fuel_string, self.__oxidizer_string) - - if prev_flame is None: - # First flame: create a new object from scratch. - initialgrid = np.linspace(0, self.__initial_grid_length, self.__initial_grid_Np) - freeflame = ct.FreeFlame(self.gas, grid=initialgrid) - freeflame.set_refine_criteria(**self.__free_flame_refine) - freeflame.max_grid_points = 2000 - freeflame.transport_model = self.__transport_model - freeflame.set_initial_guess(locs=[0.0, 0.3, 0.5, 1.0]) - else: - # Subsequent flames: reuse the previous flame object directly. - freeflame = prev_flame - freeflame.inlet.T = T_ub - freeflame.inlet.Y = self.gas.Y - - # Try to solve the flamelet solution. If solution diverges, move on to next flamelet. - try: - freeflame.solve(loglevel=self.__loglevel, refine_grid=True, auto=(prev_flame is None)) - - # Computing mass flow rate for later burner flame evaluation - self.m_dot_free_flame = freeflame.velocity[0]*freeflame.density[0] - - # Check if mixture is burning - if np.max(freeflame.T) <= DefaultSettings_FGM.T_threshold: - print("Flamelet at %s %.3e, Tu %.3f is not burning" % (folder_header, mix_status, T_ub)) - return None - - variables, data_calc = self.__SaveFlameletData(freeflame, self.gas) - - # Generate sub-directory if it's not there. - if not path.isdir(self.GetOutputDir()+'/freeflame_data/'): - mkdir(self.GetOutputDir()+'/freeflame_data/') - if not path.isdir(self.GetOutputDir()+'/freeflame_data/'+folder_header+'_'+str(round(mix_status, 6))): - mkdir(self.GetOutputDir()+'/freeflame_data/'+folder_header+'_'+str(round(mix_status, 6))) - - freeflame_filename = "freeflamelet_"+folder_header+str(round(mix_status,6))+"_Tu"+str(round(T_ub, 4))+".csv" - filename_plus_folder = self.GetOutputDir()+"/freeflame_data/"+folder_header+'_'+str(round(mix_status, 6)) + "/"+freeflame_filename - fid = open(filename_plus_folder, 'w+') - fid.write(variables + "\n") - csvWriter = csv.writer(fid) - csvWriter.writerows(data_calc) - fid.close() - - if self.__translate_to_matlab: - if not path.isdir(self.__matlab__output_dir+'/freeflame_data_MATLAB/'+folder_header+'_'+str(round(mix_status, 6))): - mkdir(self.__matlab__output_dir+'/freeflame_data_MATLAB/'+folder_header+'_'+str(round(mix_status, 6))) - self.__TranslateToMatlabFile(filename_plus_folder,freeflame_filename, self.__matlab__output_dir + "/freeflame_data_MATLAB/"+folder_header+'_'+str(round(mix_status, 6)) + "/") - self.last_Y_flamelet = freeflame.Y - self.last_h_flamelet = freeflame.enthalpy_mass - self.last_T_flamelet = freeflame.T - - print("Successfull Freeflame simulation at "+folder_header+": "+str(mix_status)+ " T_u: " +str(T_ub) + " Np=%d" % len(freeflame.grid) + " ("+str(i_freeflame+1)+"/"+str(self.__n_flamelets)+")") - return freeflame - - except: - print("Unsuccessfull Freeflame simulation at "+folder_header+": "+str(mix_status)+ " T_u: " +str(T_ub) + " ("+str(i_freeflame+1)+"/"+str(self.__n_flamelets)+")") - return None - - def compute_SingleBurnerFlame(self, mix_status:float, T_burner:float, m_dot:float, prev_flame:ct.BurnerFlame=None): - """Compute the solution of a single burner-stabilized flamelet. - - :param mix_status: mixture fraction or equivalence ratio. - :type mix_status: float - :param T_burner: burner plate temperature - :type T_burner: float - :param m_dot: mass flux [kg m/s] - :type m_dot: float - :param prev_flame: Converged BurnerFlame object from the previous mass-flux step, - reused directly to avoid file I/O and object reconstruction. When None the flame - is solved from scratch using Cantera's auto multi-stage strategy, defaults to None. - :type prev_flame: ct.BurnerFlame, optional - :return: converged burner flame object - :rtype: cantera.BurnerFlame - """ - if prev_flame is None: - # First flame: set gas state for the fresh BurnerFlame object. - # ChemEquil (called internally by auto=True) requires T >= 300 K, - # so clamp to 300 K here; burner.T is restored to T_burner afterwards. - T_init = max(T_burner, 300.0) - self.gas.TP = T_init, DefaultSettings_FGM.pressure - if self.__define_equivalence_ratio: - self.gas.set_equivalence_ratio(mix_status, self.__fuel_string, self.__oxidizer_string) - else: - self.gas.set_mixture_fraction(mix_status, self.__fuel_string, self.__oxidizer_string) - initialgrid = np.linspace(0, self.__initial_grid_length, self.__initial_grid_Np) - burner_flame = ct.BurnerFlame(self.gas, grid=initialgrid) - burner_flame.burner.T = T_burner - burner_flame.set_refine_criteria(**self.__burner_flame_refine) - burner_flame.transport_model = self.__transport_model - else: - # Subsequent burner flames: reuse the previous flame object directly. - # Just update the mass flux — no file I/O, no object reconstruction, - # and the solver's internal state (Jacobian estimate) carries over. - burner_flame = prev_flame - burner_flame.burner.mdot = m_dot - - if self.__define_equivalence_ratio: - mix_label = "phi" - else: - mix_label = "mixfrac" - print(" Burner flame: %s=%.4f T_burner=%.1f K mdot=%.4e kg/m2/s" % (mix_label, mix_status, T_burner, m_dot)) - - # For the first flame use auto=True so Cantera's built-in multi-stage strategy - # (frozen chemistry → reacting → refine) reliably finds the ignited solution. - # For subsequent flames the previous converged solution is already a great - # initial guess, so auto=False is sufficient and avoids redundant work. - use_auto = (prev_flame is None) - burner_flame.solve(loglevel=self.__loglevel, refine_grid=True, auto=use_auto) - - return burner_flame - - def ComputeBurnerFlames(self, mix_status:float, m_dot:np.ndarray=None, T_burner:float=None, free_flame:ct.FreeFlame=None): - """Generate burner-stabilized flamelet data for a specific mixture fraction or equivalence ratio and mass flux. - - :param mix_status: Equivalence ratio or mixture fraction value. - :type mix_status: float - :param m_dot: Pre-built mass flux array (kg s^{-1} m^{-1}). When None and - ``__mdot_dH_target > 0`` adaptive ΔH stepping is used; when None and - ``__mdot_dH_target == 0`` a uniform linspace array is generated automatically. - :type m_dot: np.ndarray, optional - :param free_flame: Converged FreeFlame used to seed the first burner flame and set - its domain length. When None the first burner flame is solved from scratch. - :type free_flame: ct.FreeFlame, optional - """ - if self.__define_equivalence_ratio: - folder_header = "phi" - else: - folder_header = "mixfrac" - - if T_burner == None: - T_burner = self.__T_unburnt_lower - print("Computing burner flamelets at "+folder_header+": "+str(mix_status)+ " T_burner: " +str(T_burner)) - self.gas.TP = T_burner, ct.one_atm - - if self.__define_equivalence_ratio: - self.gas.set_equivalence_ratio(mix_status, self.__fuel_string, self.__oxidizer_string) - else: - self.gas.set_mixture_fraction(mix_status, self.__fuel_string, self.__oxidizer_string) - - m_dot_start = 0.98 * self.m_dot_free_flame - m_dot_stop = 0.001 * self.m_dot_free_flame - - if m_dot is None: - if self.__mdot_dH_target > 0: - # Adaptive ΔH stepping: step mdot so that successive flames are - # separated by approximately __mdot_dH_target J/kg in enthalpy. - m_dot_iter = None # sentinel: adaptive path - else: - m_dot_iter = np.linspace(m_dot_start, m_dot_stop, self.__n_mdot_flamelets + 1)[:-1] - else: - m_dot_iter = m_dot - - prev_burner_flame = None - H_prev = None - delta_mdot = (m_dot_start - m_dot_stop) / self.__n_mdot_flamelets # initial seed step - m_dot_current = m_dot_start - i_burnerflame = 0 - - def _iterate_mdot(): - """Yield (index, m_dot_value) for either the pre-built or adaptive path.""" - nonlocal m_dot_current, delta_mdot, H_prev, prev_burner_flame - if m_dot_iter is not None: - for idx, val in enumerate(m_dot_iter): - yield idx, val - else: - idx = 0 - while m_dot_current >= m_dot_stop: - yield idx, m_dot_current - idx += 1 - - for i_burnerflame, m_dot_next in _iterate_mdot(): - try: - burner_flame = self.compute_SingleBurnerFlame(mix_status, T_burner, m_dot_next, prev_burner_flame) - if np.max(burner_flame.T) <= DefaultSettings_FGM.T_threshold: - print("Burnerflame at %s %.3e, mdot %.2e is not burning" % (folder_header, mix_status, m_dot_next)) - if m_dot_iter is None: - m_dot_current -= delta_mdot - continue - - # Extracting flamelet data - variables, data_calc = self.__SaveFlameletData(burner_flame, self.gas) - - # Generate sub-directory if it's not there. - if not path.isdir(self.GetOutputDir()+'/burnerflame_data/'): - mkdir(self.GetOutputDir()+'/burnerflame_data/') - if not path.isdir(self.GetOutputDir()+'/burnerflame_data/'+folder_header+'_'+str(round(mix_status, 6))): - mkdir(self.GetOutputDir()+'/burnerflame_data/'+folder_header+'_'+str(round(mix_status, 6))) - # burnerflame_filename = "burnerflamelet_"+folder_header+str(round(mix_status,6))+"_mdot"+str(round(m_dot_next, 4))+".csv" - burnerflame_filename = "burnerflamelet_%s%.6f_mdot%.5f.csv" % (folder_header, mix_status, m_dot_next) - filename_plus_folder = self.GetOutputDir()+"/burnerflame_data/"+folder_header+'_'+str(round(mix_status, 6)) + "/"+burnerflame_filename - fid = open(filename_plus_folder, 'w+') - fid.write(variables + "\n") - csvWriter = csv.writer(fid) - csvWriter.writerows(data_calc) - fid.close() - - if self.__translate_to_matlab: - if not path.isdir(self.__matlab__output_dir+'/burnerflame_data_MATLAB/'+folder_header+'_'+str(round(mix_status, 6))): - mkdir(self.__matlab__output_dir+'/burnerflame_data_MATLAB/'+folder_header+'_'+str(round(mix_status, 6))) - self.__TranslateToMatlabFile(filename_plus_folder,burnerflame_filename, self.__matlab__output_dir + "/burnerflame_data_MATLAB/"+folder_header+'_'+str(round(mix_status, 6)) + "/") - - Y_max, Y_min = np.max(burner_flame.Y,axis=1), np.min(burner_flame.Y,axis=1) - delta_Y_flamelet = Y_max - Y_min - if max(delta_Y_flamelet) > 1e-5: - self.last_Y_flamelet = burner_flame.Y - self.last_h_flamelet = burner_flame.enthalpy_mass - self.last_T_flamelet = burner_flame.T - - # Adaptive ΔH step control: rescale delta_mdot to target __mdot_dH_target. - if m_dot_iter is None: - H_current = float(burner_flame.enthalpy_mass[0]) - if H_prev is not None: - dH_actual = abs(H_prev - H_current) - if dH_actual > 0: - scale = float(np.clip(self.__mdot_dH_target / dH_actual, 0.2, 5.0)) - delta_mdot *= scale - H_prev = H_current - m_dot_current -= delta_mdot - - prev_burner_flame = burner_flame - print("Successfull burnerflame simulation at "+folder_header+": "+ str(mix_status)+" mdot: " + str(m_dot_next)+ " ("+str(i_burnerflame+1)+"/"+str(self.__n_mdot_flamelets)+")") - - except: - print("Unsuccessfull burnerflame simulation at "+folder_header+": "+ str(mix_status)+" mdot: " + str(m_dot_next)+ " ("+str(i_burnerflame+1)+"/"+str(self.__n_mdot_flamelets)+")") - if m_dot_iter is None: - m_dot_current -= delta_mdot - - def ComputeCounterFlowFlames(self, v_fuel:float, v_ox:float, T_ub:float): - """Generate counter-flow diffusion flamelet data for a given temperature, and reactant velocities. - Strain rate is gradually increased until extinction in order to distribute data over the progress variable spectrum. - - :param v_fuel: Fuel reactant velocity in meters per second. - :type v_fuel: float - :param v_ox: Oxidizer reactant velocity in meters per second. - :type v_ox: float - :param T_ub: Reactant temperature in Kelvin. - :type T_ub: float - :raises Exception: If either of the velocity values is lower than zero. - :raises Exception: If the reactant temperature is lower than 200 K. - """ - if (v_fuel <= 0) or (v_ox <= 0): - raise Exception("Reactant velocities should be higher than zero.") - if T_ub < 200: - raise Exception("Reactant temperature should be higher than 200K.") - counterflame = ct.CounterflowDiffusionFlame(self.gas, width=18e-3) - - self.gas.set_mixture_fraction(1.0, self.__fuel_string, self.__oxidizer_string) - self.gas.TP = T_ub, ct.one_atm - rho_fuel = self.gas.density - - self.gas.set_mixture_fraction(0.0, self.__fuel_string, self.__oxidizer_string) - self.gas.TP = T_ub, ct.one_atm - rho_oxidizer = self.gas.density - - counterflame.P = ct.one_atm - counterflame.fuel_inlet.Y = self.__fuel_string - counterflame.fuel_inlet.T = T_ub - counterflame.fuel_inlet.mdot = rho_fuel*v_fuel - counterflame.oxidizer_inlet.Y = self.__oxidizer_string - counterflame.oxidizer_inlet.T = T_ub - counterflame.oxidizer_inlet.mdot = rho_oxidizer*v_ox - counterflame.set_refine_criteria(**self.__counter_flame_refine) - - counterflame.solve(loglevel=self.__loglevel, auto=True) - variables, data_calc = self.__SaveFlameletData(counterflame, self.gas) - - counterflame_filename = "counterflamelet_strain_0_Tu"+str(round(T_ub, 4))+".csv" - if not path.isdir(self.GetOutputDir()+"/counterflame_data"): - mkdir(self.GetOutputDir()+"/counterflame_data") - fid = open(self.GetOutputDir()+"/counterflame_data/"+counterflame_filename, 'w+') - fid.write(variables + "\n") - csvWriter = csv.writer(fid) - csvWriter.writerows(data_calc) - fid.close() - # Compute counterflow diffusion flames at increasing strain rates at 1 bar - # The strain rate is assumed to increase by 25% in each step until the flame is - # extinguished - strain_factor = 1.25 - # Exponents for the initial solution variation with changes in strain rate - # Taken from Fiala and Sattelmayer (2014) - exp_d_a = -0.05 - exp_u_a = 1. / 2. - exp_V_a = 1. - exp_lam_a = 2. - exp_mdot_a = 1. / 2. - - n_iter = 1 - strain_overload = False - while not strain_overload: - # Create an initial guess based on the previous solution - # Update grid - counterflame.flame.grid *= strain_factor ** exp_d_a - normalized_grid = counterflame.grid / (counterflame.grid[-1] - counterflame.grid[0]) - # Update mass fluxes - counterflame.fuel_inlet.mdot *= strain_factor ** exp_mdot_a - counterflame.oxidizer_inlet.mdot *= strain_factor ** exp_mdot_a - # Update velocities - counterflame.set_profile('velocity', normalized_grid, - counterflame.velocity * strain_factor ** exp_u_a) - counterflame.set_profile('spread_rate', normalized_grid, - counterflame.spread_rate * strain_factor ** exp_V_a) - # Update pressure curvature - counterflame.set_profile('lambda', normalized_grid, counterflame.L * strain_factor ** exp_lam_a) - - try: - # Try solving the flame - counterflame.solve(loglevel=self.__loglevel) - self.last_counterflame_massfraction = counterflame.Y - variables, data_calc = self.__SaveFlameletData(counterflame, self.gas) - - counterflame_filename = "counterflamelet_strain_"+str(n_iter)+"_Tu"+str(round(T_ub, 4))+".csv" - fid = open(self.GetOutputDir()+"/counterflame_data/"+counterflame_filename, 'w+') - fid.write(variables + "\n") - csvWriter = csv.writer(fid) - csvWriter.writerows(data_calc) - fid.close() - print("Successful Counter-Flow Diffusion Flame at Strain Iteration " + str(n_iter)) - except: - print("Unsuccessful Counter-Flow Diffusion Flame at Strain Iteration " + str(n_iter)) - strain_overload = True - n_iter += 1 - - def ComputeEquilibrium(self, mix_status:float, T_range:np.ndarray[float], burnt:bool=False): - """Generate chemical equilibrium data for a given mixture status and temperature range. - - :param mix_status: Mixture fraction or equivalence ratio. - :type mix_status: float - :param T_range: Reactant or product temperature range. - :type T_range: np.array[float] - :param burnt: Compute reaction product properties, defaults to False - :type burnt: bool, optional - """ - if self.__define_equivalence_ratio: - folder_header = "phi" - else: - folder_header = "mixfrac" - - gas_eq = ct.Solution(self.__reaction_mechanism) - - if burnt: - fileHeader = "equilibrium_b_" - else: - fileHeader = "equilibrium_ub_" - if not path.isdir(self.GetOutputDir()+'/equilibrium_data/'): - mkdir(self.GetOutputDir()+'/equilibrium_data/') - if not path.isdir(self.GetOutputDir() + "/equilibrium_data/" + folder_header+"_"+str(round(mix_status,6))): - mkdir(self.GetOutputDir() + "/equilibrium_data/" + folder_header+"_"+str(round(mix_status,6))) - - is_lean = False - if self.__define_equivalence_ratio: - gas_eq.set_equivalence_ratio(mix_status, self.__fuel_string, self.__oxidizer_string) - if mix_status <= 1.0: - is_lean = True - else: - gas_eq.set_equivalence_ratio(1.0, self.__fuel_string, self.__oxidizer_string) - z_stoch = gas_eq.mixture_fraction(self.__fuel_string, self.__oxidizer_string) - if mix_status <= z_stoch: - is_lean = True - gas_eq.set_mixture_fraction(mix_status, self.__fuel_string, self.__oxidizer_string) - - gas_eq.TP = max(T_range), ct.one_atm - H_max = gas_eq.enthalpy_mass - # In case of reaction products, set the maximum enthalpy to that of the reactants at the maximum temperature. - if burnt: - gas_eq.TP = min(T_range), ct.one_atm - if is_lean: - gas_eq.equilibrate("TP") - else: - gas_eq.equilibrate('HP') - gas_eq.HP = H_max, ct.one_atm - T_range = np.linspace(min(T_range), gas_eq.T, len(T_range)) - - for i, T in enumerate(T_range): - - gas_eq.TP = T, ct.one_atm - - if i == 0: - if not path.isdir(self.GetOutputDir()+'/equilibrium_data/'+folder_header+'_'+str(round(mix_status, 6))): - mkdir(self.GetOutputDir()+'/equilibrium_data/'+folder_header+'_'+str(round(mix_status, 6))) - variables, data_calc = self.__SaveFlameletData(gas_eq, self.gas) - fid = open(self.GetOutputDir()+"/equilibrium_data/"+folder_header+"_"+str(round(mix_status,6))+"/"+ fileHeader +folder_header+"_"+str(round(mix_status,6))+".csv", 'w+') - fid.write(variables + "\n") - fid.close() - else: - variables, data_calc_2 = self.__SaveFlameletData(gas_eq, self.gas) - data_calc = np.append(data_calc, data_calc_2, axis=0) - - eq_filename = fileHeader +folder_header+"_"+str(round(mix_status,6))+".csv" - filename_plus_folder = self.GetOutputDir()+"/equilibrium_data/"+folder_header+"_"+str(round(mix_status,6))+"/"+ eq_filename - fid = open(filename_plus_folder, 'a+') - csvWriter = csv.writer(fid) - csvWriter.writerows(data_calc) - fid.close() - - if self.__translate_to_matlab: - if not path.isdir(self.__matlab__output_dir+'/equilibrium_data_MATLAB/'+folder_header+'_'+str(round(mix_status, 6))): - mkdir(self.__matlab__output_dir+'/equilibrium_data_MATLAB/'+folder_header+'_'+str(round(mix_status, 6))) - self.__TranslateToMatlabFile(filename_plus_folder, eq_filename, self.__matlab__output_dir + "/equilibrium_data_MATLAB/"+folder_header+'_'+str(round(mix_status, 6)) + "/") - - - def ComputeFlameletsOnMixStatus(self, mix_status:float): + def computePremixedFlameletsFor(self, mix_status:float): """Generate flamelet data for a given mixture fraction or equivalence ratio. :param mix_status: Mixture fraction or equivalence ratio value. @@ -868,382 +390,31 @@ def ComputeFlameletsOnMixStatus(self, mix_status:float): if mix_status < 0: raise Exception("Mixture status value should be positive.") - - T_unburnt_range = np.linspace(self.__T_unburnt_upper, self.__T_unburnt_lower, self.__n_flamelets) - # Generate adiabatic freeflame data - if self.__run_freeflames: - print("Starting Free Flame simulations ...") - # Generate and safe adiabatic flamelet data. - prev_free_flame = None - for i_freeflame, T_ub in enumerate(T_unburnt_range): - prev_free_flame = self.ComputeFreeFlames(mix_status=mix_status, T_ub=T_ub, i_freeflame=i_freeflame, prev_flame=prev_free_flame) - - # Generate burner-stabilized flamelet data - if self.__run_burnerflames: - print("Starting Burner Stabilized simulations ...") - # Generate a single freeflamelet solution for reference - if not self.__run_freeflames: - prev_free_flame = self.ComputeFreeFlames(mix_status=mix_status, T_ub=self.__T_unburnt_lower, i_freeflame=0) - - # Generate burner-stabilized flamelet data. - # When __mdot_dH_target > 0 pass m_dot=None to enable adaptive ΔH stepping; - # otherwise ComputeBurnerFlames generates a uniform linspace internally. - self.ComputeBurnerFlames(mix_status=mix_status, m_dot=None, free_flame=prev_free_flame) - - # Generate chemical equilibrium data - if self.__run_equilibrium: - - # Generate unburnt reactants data. - self.ComputeEquilibrium(mix_status=mix_status,\ - T_range=np.linspace(self.__T_unburnt_lower, self.__T_unburnt_upper, 2*self.__n_flamelets),\ - burnt=False) - - # Generate reaction products data. - self.ComputeEquilibrium(mix_status=mix_status,\ - T_range=np.linspace(self.__T_unburnt_lower, self.__T_unburnt_upper, 2*self.__n_flamelets),\ - burnt=True) - - # Generate extra interpolated burner-stabilized flamelet data. - if self.__run_extra_interpolated_burnerflames: - if self.__define_equivalence_ratio: - folder_header = "phi" - else: - folder_header = "mixfrac" - - burnerfolder = self.GetOutputDir() + '/burnerflame_data/' + folder_header + '_' + str(round(mix_status, 6)) - if not path.isdir(burnerfolder): - return - - # Find the burner flame file with the lowest mass flux. - burner_files = [f for f in _listdir(burnerfolder) - if f.startswith("burnerflamelet_") and f.endswith(".csv") - and "_int" not in f] - if not burner_files: - return - - def _mdot_from_file(fname): - try: - fpath = burnerfolder + "/" + fname - with open(fpath, newline='') as _f: - _reader = csv.reader(_f) - _header = next(_reader) - _row = list(map(float, next(_reader))) - _idx_vel = _header.index("Velocity") - _idx_rho = _header.index(FGMVars.Density.name) - return _row[_idx_vel] * _row[_idx_rho] - except Exception: - return float("inf") - - last_file = min(burner_files, key=_mdot_from_file) - last_filepath = burnerfolder + "/" + last_file - print("Interpolating from lowest-mdot burner flame: " + last_file) - - # Read header and all rows from the lowest-mdot burner flame. - with open(last_filepath, newline='') as f: - reader = csv.reader(f) - headerline = next(reader) - burner_rows = [list(map(float, row)) for row in reader] - - # Read first row of cooled burnt equilibrium as the endpoint. - eq_filename = "equilibrium_b_" + folder_header + "_" + str(round(mix_status, 6)) + ".csv" - eq_filepath = path.join(self.GetOutputDir(), "equilibrium_data", - folder_header + "_" + str(round(mix_status, 6)), eq_filename) - if not path.isfile(eq_filepath): - print("Equilibrium file not found, skipping interpolated flames: " + eq_filepath) - return - eq_data = np.loadtxt(eq_filepath, delimiter=',', skiprows=1, ndmin=2) - eq_row = eq_data[0].tolist() - - # Identify source-term column indices: Y_dot_net/pos/neg and heat release rate - # decay faster than linear because Arrhenius kinetics make rates negligible - # well before the cold equilibrium end is reached. - _src_prefixes = ("Y_dot_net-", "Y_dot_pos-", "Y_dot_neg-") - _src_cols = frozenset( - j for j, h in enumerate(headerline) - if h.startswith(_src_prefixes) or h == FGMVars.Heat_Release.name - ) - - # Interpolate N_int synthetic flames from the lowest-mdot burner flame to the - # equilibrium endpoint. State variables (T, Y, h, …) use linear weights; - # source-term columns use a power-law weight so they reach zero sooner. - N_int = self.__n_mdot_extra_flamelets - exp = self.__src_interp_exponent - for i in range(N_int): - ratio = float(i + 1) / float(N_int) - w_a_lin = 1.0 - ratio # linear weight toward burner flame - w_a_src = (1.0 - ratio) ** exp # power-law weight for source terms - w_b_src = 1.0 - w_a_src - int_filename = burnerfolder + "/" + "burnerflamelet_%s%.6f_int%04d.csv" % (folder_header, mix_status, i) - with open(int_filename, 'w', newline='') as f: - writer = csv.writer(f) - writer.writerow(headerline) - for burner_row in burner_rows: - row_mix = [ - w_a_src * a + w_b_src * b if j in _src_cols - else w_a_lin * a + ratio * b - for j, (a, b) in enumerate(zip(burner_row, eq_row)) - ] - writer.writerow(row_mix) + + correct_order = FlameletSolverDict.keys() + for c in correct_order: + if c in self.__flameletSolverDict.keys() and c != "COUNTERFLAME": + flameletSolver = self.__flameletSolverDict[c] + flameletSolver.retrieveSolverSettings(self.__flameletSolverDict) + flameletSolver.solveForMixtureStatus(mix_status) return - + + def computeNonPremixedFlamelets(self): + if "COUNTERFLAME" in self.__flameletSolverDict.keys(): + self.__flameletSolverDict["COUNTERFLAME"].solveForMixtureStatus(0) + return + def ComputeFlamelets(self): """Generate and store all flamelet data for the current settings. """ - - T_unburnt_range = np.linspace(self.__T_unburnt_upper, self.__T_unburnt_lower, self.__n_flamelets) - - # Generate counter-flow diffusion flamelet data - if self.__run_counterflames: - - if not path.isdir(self.GetOutputDir()+'counterflame_data'): - mkdir(self.GetOutputDir()+'counterflame_data') - for T_ub in T_unburnt_range: - self.gas.TP = T_ub, 101325 - self.gas.set_mixture_fraction(1.0, self.__fuel_string, self.__oxidizer_string) - rho_fuel = self.gas.density_mass - rhou_fuel = rho_fuel * self.__u_fuel - self.gas.set_mixture_fraction(0.0, self.__fuel_string, self.__oxidizer_string) - rho_ox = self.gas.density_mass - self.__u_oxidizer = rhou_fuel / rho_ox - self.ComputeCounterFlowFlames(v_fuel=self.__u_fuel, v_ox=self.__u_oxidizer, T_ub=T_ub) + self.computeNonPremixedFlamelets() # Generate all other flamelet types. for mix_status in self.__unb_mixture_status: - self.ComputeFlameletsOnMixStatus(mix_status) - - def __SaveFlameletData(self,flame, gas:ct.Solution): - """Save flamelet or chemical equilibrium data in csv file. - - :param flame: Converged Cantera flamelet class. - :type flame: cantera.FreeFlame, cantera.BurnerFlame, or cantera.CounterFlowDiffusionFlame - :param gas: Cantera Solution object containing molecular properties of the respective mixture. - :type gas: cantera.Solution - :return: Flamelet variables string and data array - :rtype: str, np.ndarray - """ - - # Check if chemical equilibrium or flamelet data are supplied. - flame_is_gas = (np.shape(flame.Y) == np.shape(gas.Y)) - molar_weights = np.reshape(gas.molecular_weights, [gas.n_species, 1]) - - # Extract species mass and molar fractions, reaction rates, and species specific heat values. - if flame_is_gas: - Y = np.reshape(flame.Y, [gas.n_species, 1]) - X = np.reshape(flame.X, [gas.n_species, 1]) - net_reaction_rate = np.zeros(np.shape(Y))#flame.net_production_rates[:,np.newaxis] - neg_reaction_rate =np.zeros(np.shape(Y))#flame.destruction_rates[:,np.newaxis] - pos_reaction_rate = np.zeros(np.shape(Y))#net_reaction_rate- neg_reaction_rate - cp_i = np.reshape(flame.partial_molar_cp/gas.molecular_weights, [gas.n_species, 1]) - enth_i = np.reshape(flame.partial_molar_enthalpies/gas.molecular_weights, [gas.n_species, 1]) - grid = np.zeros([1,1]) - velocity = np.zeros([1,1]) - else: - Y = flame.Y - X = flame.X - net_reaction_rate = flame.net_production_rates - neg_reaction_rate =flame.destruction_rates - pos_reaction_rate = flame.net_production_rates + neg_reaction_rate - cp_i = (flame.partial_molar_cp.T/gas.molecular_weights) - enth_i = (flame.partial_molar_enthalpies.T/gas.molecular_weights) - grid= flame.grid - velocity = flame.velocity[:,np.newaxis] - Y = Y.T - try: - mixture_fraction = flame.mixture_fraction("Bilger") - except: - mixture_fraction = np.sum(Y.T * np.reshape(self.z_i, [self.gas.n_species, 1]), axis=0) + self.c - - mean_molar_weights = np.dot(molar_weights.T, X) - enthalpy = flame.enthalpy_mass - - density = flame.density - cp = flame.cp_mass - k = flame.thermal_conductivity - - T = flame.T - - viscosity = flame.viscosity - - Y_dot_net = net_reaction_rate * molar_weights - Y_dot_pos = pos_reaction_rate * molar_weights - Y_dot_neg = -neg_reaction_rate * molar_weights / (Y.T+1e-11) # negated: SU2 uses source_prod + source_cons*Y directly - - Le_i = ComputeLewisNumber(flame) - if self.__transport_model == "unity-Lewis-number": - Le_i = Le_i / Le_i - - cp_i = np.reshape(cp_i, np.shape(Y)) - enth_i = np.reshape(enth_i, np.shape(Y)) - - Le_i = Le_i.T - - if flame_is_gas: - Le_i = np.reshape(Le_i, [1, gas.n_species]) - - if flame_is_gas: - heat_rel = 0.0 - else: - heat_rel = flame.heat_release_rate - - # Define variables and output data array. - variables = 'Distance,' - data_matrix = np.reshape(grid, [len(grid), 1]) - variables += 'Velocity,' - data_matrix = np.append(data_matrix, velocity,axis=1) - variables += ','.join("Y-"+s for s in gas.species_names) - data_matrix = np.append(data_matrix, Y,axis=1) - variables += ',' + ','.join("Y_dot_net-"+s for s in gas.species_names) - data_matrix = np.append(data_matrix, Y_dot_net.T, axis=1) - variables += ',' + ','.join("Y_dot_pos-"+s for s in gas.species_names) - data_matrix = np.append(data_matrix, Y_dot_pos.T, axis=1) - variables += ',' + ','.join("Y_dot_neg-"+s for s in gas.species_names) - data_matrix = np.append(data_matrix, Y_dot_neg.T, axis=1) - variables += ',' + ','.join("Cp-"+s for s in gas.species_names) - data_matrix = np.append(data_matrix, cp_i, axis=1) - variables += ',' + ','.join("h-"+s for s in gas.species_names) - data_matrix = np.append(data_matrix, enth_i, axis=1) - variables += ',' + ','.join("Le-"+s for s in gas.species_names) - data_matrix = np.append(data_matrix, Le_i, axis=1) - - - if flame_is_gas: - variables += ','+DefaultSettings_FGM.name_enth+',' - data_matrix = np.append(data_matrix, np.array([[enthalpy]]), axis=1) - variables += DefaultSettings_FGM.name_mixfrac+',' - data_matrix = np.append(data_matrix, np.array([mixture_fraction]), axis=1) - variables += '%s,' % FGMVars.Temperature.name - data_matrix = np.append(data_matrix, np.array([[T]]), axis=1) - variables += '%s,' % FGMVars.Density.name - data_matrix = np.append(data_matrix, np.array([[density]]), axis=1) - variables += '%s,' % FGMVars.MolarWeightMix.name - data_matrix = np.append(data_matrix, mean_molar_weights.T, axis=1) - variables += '%s,' % FGMVars.Cp.name - data_matrix = np.append(data_matrix, np.array([[cp]]), axis=1) - variables += '%s,' % FGMVars.Conductivity.name - data_matrix = np.append(data_matrix, np.array([[k]]), axis=1) - variables += '%s,' % FGMVars.ViscosityDyn.name - data_matrix = np.append(data_matrix, np.array([[viscosity]]), axis=1) - variables += '%s' % FGMVars.Heat_Release.name - data_matrix = np.append(data_matrix, np.array([[heat_rel]]), axis=1) - else: - variables += ','+DefaultSettings_FGM.name_enth+',' - data_matrix = np.append(data_matrix, np.reshape(enthalpy, [len(enthalpy),1]), axis=1) - variables += DefaultSettings_FGM.name_mixfrac+',' - data_matrix = np.append(data_matrix, np.reshape(mixture_fraction, [len(mixture_fraction),1]), axis=1) - variables += '%s,' % FGMVars.Temperature.name - data_matrix = np.append(data_matrix, np.reshape(T, [len(T), 1]), axis=1) - variables += '%s,' % FGMVars.Density.name - data_matrix = np.append(data_matrix, np.reshape(density, [len(density), 1]), axis=1) - variables += '%s,' % FGMVars.MolarWeightMix.name - data_matrix = np.append(data_matrix, mean_molar_weights.T, axis=1) - variables += '%s,' % FGMVars.Cp.name - data_matrix = np.append(data_matrix, np.reshape(cp, [len(cp), 1]), axis=1) - variables += '%s,' % FGMVars.Conductivity.name - data_matrix = np.append(data_matrix, np.reshape(k, [len(k), 1]), axis=1) - variables += '%s,' % FGMVars.ViscosityDyn.name - data_matrix = np.append(data_matrix, np.reshape(viscosity, [len(viscosity), 1]), axis=1) - variables += '%s' % FGMVars.Heat_Release.name - data_matrix = np.append(data_matrix, np.reshape(heat_rel, [len(heat_rel), 1]), axis=1) - - return variables, data_matrix - - def __TranslateToMatlabFile(self, filename:str, filename_out:str, output_dir:str): - """Translate default FlameletAI output file to TableMaster compatible file. - - :param filename: default FlameletAI output file name. - :type filename: str - :param filename_out: output file name. - :type filename_out: str - :param output_dir: folder where to store the translated file. - :type output_dir: str - """ - fid = open(filename, "r") - variables = fid.readline().strip().split(',') - fid.close() - - data_flamelet = np.loadtxt(filename,delimiter=',',skiprows=1) - - species_in_flamelet = [] - species_molecular_weights = [] - for v in variables: - if v[:2] == 'Y-': - species_in_flamelet.append(v[2:]) - species_molecular_weights.append(self.gas.molecular_weights[self.gas.species_index(v[2:])]) - - variables_1 = ['Distance',\ - 'Temperature',\ - 'Density',\ - 'Conductivity',\ - 'Dynamic_Viscosity',\ - 'Cp',\ - 'Total_Enthalpy',\ - 'Heat_Release',\ - 'Mixture_Fraction'] - - variables_translated = ['Distance',\ - 'T',\ - 'rho',\ - 'Conductivity',\ - 'ViscosityDyn',\ - 'cp',\ - 'Enthalpy total',\ - 'Heat release rate',\ - 'Mixture Fraction'] - - units = ['m',\ - 'K', \ - 'kg m^-3',\ - 'W/m/K',\ - 'kg/m/s',\ - 'J/kg/K',\ - 'J/kg',\ - 'W/m^3',\ - '-'] - - fid = open(output_dir + "/" + filename_out, 'w+') - fid.write("Cantera (Bosch edit) flamelet\n\n") - fid.write("Molecular weights:\n") - fid.write(",".join(species_in_flamelet) + "\n") - fid.write(",".join([str(m) for m in species_molecular_weights]) + "\n\n") - fid.write(",".join([variables_translated[i] + " ("+units[i]+")" for i in range(len(variables_translated))]) + ",") - fid.write(",".join(["Y-"+s for s in species_in_flamelet]) + ",") - fid.write(",".join(["ReacRatePos-"+s for s in species_in_flamelet]) + ",") - fid.write(",".join(["ReacRateNeg-"+s for s in species_in_flamelet]) + ",") - fid.write(",".join(["cp-"+s for s in species_in_flamelet]) + ",") - fid.write(",".join(["Enthalpy-"+s for s in species_in_flamelet]) + ",") - fid.write(",".join(["Le-"+s for s in species_in_flamelet])) - - fid.write('\n\n') - fid.close() - - idx_vars = [variables.index(v) for v in variables_1] - idx_massfrac = [variables.index("Y-"+s) for s in species_in_flamelet] - idx_pos_reacrate = [variables.index("Y_dot_pos-"+s) for s in species_in_flamelet] - idx_neg_reacrate = [variables.index("Y_dot_neg-"+s) for s in species_in_flamelet] - idx_cp_sp = [variables.index("Cp-"+s) for s in species_in_flamelet] - idx_h_sp = [variables.index("h-"+s) for s in species_in_flamelet] - idx_le_sp = [variables.index("Le-"+s) for s in species_in_flamelet] - - thermophysical_props = data_flamelet[:, [i for i in idx_vars]] - massfracs = data_flamelet[:, [i for i in idx_massfrac]] - pos_reacrate = data_flamelet[:, [i for i in idx_pos_reacrate]] / np.array([species_molecular_weights]) - neg_reacrate = data_flamelet[:, [i for i in idx_neg_reacrate]] / np.array([species_molecular_weights]) - cp_sp = data_flamelet[:, [i for i in idx_cp_sp]] - h_sp = data_flamelet[:, [i for i in idx_h_sp]] - le_sp = data_flamelet[:, [i for i in idx_le_sp]] - - total_data = np.hstack([thermophysical_props,\ - massfracs,\ - pos_reacrate,\ - neg_reacrate,\ - cp_sp,\ - h_sp,le_sp]) - - with open(output_dir + "/" + filename_out, "a+") as fid: - csvWriter = csv.writer(fid) - csvWriter.writerows(total_data) - + self.computePremixedFlameletsFor(mix_status) + return + def ComputeFlameletData(Config:Config_FGM, run_parallel:bool=False, N_processors:int=2, loglevel:int=0, free_flame_refine:dict=None, burner_flame_refine:dict=None): """Generate flamelet data according to Config_FGM settings either in serial or parallel. @@ -1270,12 +441,10 @@ def ComputeFlameletData(Config:Config_FGM, run_parallel:bool=False, N_processors mix_bounds = Config.GetMixtureBounds() Np_unb_mix = Config.GetNpMix() - Config.gas.TP=300,101325 - Config.gas.set_equivalence_ratio(1.0, Config.GetFuelString(), Config.GetOxidizerString()) if Config.GetMixtureStatus(): - mix_status_stoch = Config.gas.mixture_fraction(Config.GetFuelString(), Config.GetOxidizerString()) + mix_status_stoch = Config.GetMixtureFractionConstant() else: - mix_status_stoch = Config.gas.equivalence_ratio(Config.GetFuelString(), Config.GetOxidizerString()) + mix_status_stoch = 1.0 if mix_bounds[0] < mix_status_stoch and mix_bounds[1] > mix_status_stoch: mixture_range_lean = np.linspace(mix_bounds[0], mix_status_stoch, int(Np_unb_mix/2)) mixture_range_rich = np.linspace(mix_status_stoch, mix_bounds[1], int(Np_unb_mix/2)+1) @@ -1297,9 +466,12 @@ def _make_generator(): def _ComputeFlameletData(mix_input): F = _make_generator() - F.ComputeFlameletsOnMixStatus(mix_input) + F.computePremixedFlameletsFor(mix_input) if run_parallel: + F = DataGenerator_Cantera(Config) + F.computeNonPremixedFlamelets() + with threadpool_limits(limits=1): Parallel(n_jobs=N_processors)(delayed(_ComputeFlameletData)(mix_status) for mix_status in mixture_range) else: @@ -1309,26 +481,29 @@ def _ComputeFlameletData(mix_input): def ComputeBoundaryData(Config:Config_FGM, run_parallel:bool=False, N_processors:int=2): + Config_local:Config_FGM = copy.copy(Config) + Config_local.DefineMixtureStatus(True) + flameletTypes_orig = Config_local.getFlameletTypes().copy() + def ComputeEquilibriumData(mix_input): - F = DataGenerator_Cantera(Config) - F.RunMixtureFraction() - F.RunEquilibrium(True) - F.RunFreeFlames(False) - F.RunBurnerFlames(False) - F.RunCounterFlowFlames(False) - F.ComputeFlameletsOnMixStatus(mix_input) + F = DataGenerator_Cantera(Config_local) + F.includeFlameletType("EQUILIBRIUM") + for flamelet_type in FlameletSolverDict.keys(): + if flamelet_type != "EQUILIBRIUM": + F.excludeFlameletType(flamelet_type) + F.computePremixedFlameletsFor(mix_input) - Np_unb_mix = Config.GetNpMix() - Config.gas.TP=300,101325 - Config.gas.set_equivalence_ratio(1.0, Config.GetFuelString(), Config.GetOxidizerString()) - mix_status_stoch = Config.gas.mixture_fraction(Config.GetFuelString(), Config.GetOxidizerString()) + + Np_unb_mix = Config_local.GetNpMix() + mix_status_stoch = Config_local.GetMixtureFractionConstant() mixture_range_lean = np.linspace(0, mix_status_stoch, int(Np_unb_mix/2)) mixture_range_rich = np.linspace(mix_status_stoch, 1, int(Np_unb_mix/2)+1) mixture_range = np.append(mixture_range_lean, mixture_range_rich[1:]) - if run_parallel: Parallel(n_jobs=N_processors)(delayed(ComputeEquilibriumData)(mix_status) for mix_status in mixture_range) else: for z in mixture_range: - ComputeEquilibriumData(z) \ No newline at end of file + ComputeEquilibriumData(z) + + Config.setFlameletTypes(flameletTypes_orig) \ No newline at end of file diff --git a/Data_Generation/FlameletSolvers.py b/Data_Generation/FlameletSolvers.py new file mode 100644 index 0000000..2ecd015 --- /dev/null +++ b/Data_Generation/FlameletSolvers.py @@ -0,0 +1,1328 @@ +############################################################################################### +# # _____ __ _____ ____ __ __ ____ # # +# # / ___// / / /__ \ / __ \____ _/ /_____ _/ |/ (_)___ ___ _____ # # +# # \__ \/ / / /__/ / / / / / __ `/ __/ __ `/ /|_/ / / __ \/ _ \/ ___/ # # +# # ___/ / /_/ // __/ / /_/ / /_/ / /_/ /_/ / / / / / / / / __/ / # # +# # /____/\____//____/ /_____/\__,_/\__/\__,_/_/ /_/_/_/ /_/\___/_/ # # +# # # # +############################################################################################### + +############################## FILE NAME: FlameletSolvers.py ################################## +#=============================================================================================# +# author: Evert Bunschoten | +# :PhD Candidate , | +# :Flight Power and Propulsion | +# :TU Delft, | +# :The Netherlands | +# | +# | +# Description: | +# Solvers used for flamelet data generation in SU2 DataMiner. | +# | +# Version: 3.1.0 | +# | +#=============================================================================================# +import cantera as ct +from os import sep, path, mkdir, getcwd +from typing import Dict +import numpy as np +import pandas as pd +from Common.DataDrivenConfig import Config_FGM +from Common.Properties import DefaultSettings_FGM, FGMVars +from Common.CommonMethods import ComputeLewisNumber + +class FlameletSolver_Cantera: + """Base class for Cantera flamelet solutions + """ + _Config:Config_FGM = None + _flamelet_type:str = "None" + + _flameletTypeOutputFolder:str = "" + _plotLabel:str = None + _flamelet_filename:str + _is_premixed:bool = True + _is_scalar:bool = False + + _canteraSolution:ct.Solution = None + _flameletSolution:ct.FlameBase = None + + _iteration:int = 0 + _n_1D_iterations:int = 10 + _print_iteration:bool =False + _keep_iterating:bool = True + + _from_restart:bool=False + _from_file:bool=False + _flameletSolutionForRestart:ct.FlameBase = None + + + _T_reactants:float = DefaultSettings_FGM.T_min + _reactant_mixture_status:float = 0.0 + _pressure:float = ct.one_atm + + # Initial grid and grid refinement options. + _initial_grid_length:float = 1.8e-2 + _max_grid_length:float = 10.0 + __initial_grid_number_of_points:int = 30 + _initial_grid:np.ndarray[float] = None + + __grid_refinement_ratio:int = 3 + __grid_refinement_slope:float = 0.025 + __grid_refinement_curve:float = 0.025 + __grid_refinement_prune:float = 0.01 + _max_grid_points:int=2000 + + __cantera_loglevel:int=0 + __flameletSolverLogLevel:int=1 + + _flamelet_is_burning:bool = True + _converged_solution:bool = True + + _output_filepath:str = getcwd() # System file location where flamelet data are saved. + _thermochemical_solution:pd.DataFrame = None # Flamelet solution data + + def __init__(self, config_input:Config_FGM): + self._Config = config_input + self._canteraSolution = ct.Solution(self._Config.GetReactionMechanism()) + return + + def _initializeFlameletSolver(self): + return + + def solveFor(self, **flamelet_solution_settings): + """Calculate flamelet solution for custom settings. + """ + self._parseInputSettings(flamelet_solution_settings) + self.startSolver() + return + + def solveAndSaveFor(self, **flamelet_solution_settings): + """Calculate flamelet and save solution for custom settings. + """ + self._parseInputSettings(flamelet_solution_settings) + self.startSolver() + self.saveFlameletSolution() + return + + def solveForMixtureStatus(self, val_mixture_status:float, save:bool=True): + """Calculate flamelet solutions for a specific mixture. + + :param val_mixture_status: mixture fraction or equivalence ratio. + :type val_mixture_status: float + :param save: store flamelet solutions, defaults to True + :type save: bool, optional + """ + self.setMixtureStatus(val_mixture_status) + + vals_input_settings = self._prepareSettingRange() + for i, q in enumerate(vals_input_settings): + solver_specific_settings = self._writeSolverSettings(i, q) + self._parseInputSettings(solver_specific_settings) + self.startSolver() + if save: + self.saveFlameletSolution() + if not self._keep_iterating: + break + + self.resetRestart() + return + + def saveFlameletSolution(self): + """Store flamelet solution in appropriately named folder. + """ + self._prepareStorageFolder() + self._writeOutput() + return + + def _parseInputSettings(self, flamelet_solution_settings): + return + + def _prepareStorageFolder(self): + + folder_for_flamelet_type = self._createFolderForFlameletType() + mixture_subfolder = self.__createSubFolderForMixture() + + filepath_for_flamelet_data = sep.join((folder_for_flamelet_type, mixture_subfolder)) + if not path.isdir(filepath_for_flamelet_data): + mkdir(filepath_for_flamelet_data) + + self._output_filepath = filepath_for_flamelet_data + return + + def _createFolderForFlameletType(self): + storage_folder = sep.join((self._Config.GetOutputDir(), self.getFlameletFolder())) + if not path.isdir(storage_folder): + mkdir(storage_folder) + return storage_folder + + def __createSubFolderForMixture(self): + if self._Config.GetMixtureStatus(): + tag_for_mixture_status="mixfrac" + else: + tag_for_mixture_status="phi" + + mixture_subfolder = "%s_%.4f" % (tag_for_mixture_status, self._reactant_mixture_status) + return mixture_subfolder + + def startSolver(self): + """Initiate flamelet simulation and report status to terminal. + """ + self._prepareFlameletSimulation() + self._computeFlameletSolution() + self._postProcessResults() + if self.__printToTerminal(): + self._printStatusToTerminal() + return + + def _prepareFlameletSimulation(self): + self._prepareReactants() + self._fromRestart() + self._solverSpecificPreprocessing() + self._commonPreprocessing() + return + + def _prepareFlameletSolver(self): + if not self._from_restart and not self._from_file: + self._initializeFlameletSolver() + self._flameletSolution.max_grid_points = self._max_grid_points + else: + self._flameletSolution = self._flameletSolutionForRestart + return + + def __printToTerminal(self): + return self.__flameletSolverLogLevel > 0 + + + def _printStatusToTerminal(self): + return + + + def setReactantTemperature(self, Temp_reactants:float=DefaultSettings_FGM.T_min): + """Specify the temperature of the reactants at the inflow boundary. + + :param Temp_reactants: reactant temperature value in Kelvin, defaults to 300K + :type Temp_reactants: float, optional + :raises Exception: if the specified value is not strictly positive. + """ + if Temp_reactants <= 0: + raise Exception("Reactant temperature should be strictly positive.") + self._T_reactants = Temp_reactants + return + + def setPressure(self, val_pressure:float=DefaultSettings_FGM.pressure): + """Specify the pressure at which flamelet solutions are calculated. + + :param val_pressure: pressure in Pascals, defaults to 101325 Pa. + :type val_pressure: float, optional + :raises Exception: when specified value is not strictly positive. + """ + if val_pressure <= 0: + raise Exception("Pressure should be strictly positive") + self._pressure = val_pressure + return + + def setMixtureStatus(self, val_mixture_status:float): + """Specify the equivalence ratio or mixture fraction for premixed flamelets. + + :param val_mixture_status: equivalence ratio or mixture fraction, depending on the mixture status definition in the config. + :type val_mixture_status: float + :raises Exception: if the mixture fraction is higher than one. + :raises Exception: if the mixture status is not strictly positive. + """ + if self._Config.GetMixtureStatus(): + if val_mixture_status > 1.0: + raise Exception("Mixture fraction should be between zero and one.") + if val_mixture_status < 0.0: + raise Exception("Mixture status should be strictly positive.") + + self._reactant_mixture_status = val_mixture_status + return + + def getReactantTemperature(self): + return self._T_reactants + + def getMixtureStatus(self): + return self._reactant_mixture_status + + def getFlameletFolder(self): + return self._flameletTypeOutputFolder + + def getFlameletType(self): + return self._flamelet_type + + def getPlotLabel(self): + return self._plotLabel + + def setInitialGrid(self, initial_grid_length_in_meters:float=1.8e-2, number_of_nodes:int=100): + """Specify the settings for the initial grid used to calculate the flamelet solution. + + :param initial_grid_length_in_meters: maximum grid length, defaults to 1.8e-2 + :type initial_grid_length_in_meters: float, optional + :param number_of_nodes: number of nodes in the initial grid, defaults to 100 + :type number_of_nodes: int, optional + :raises Exception: if the initial grid length is negative or exceeds the maximum grid length. + :raises Exception: if the specified number of nodes is lower than 10. + """ + if initial_grid_length_in_meters < 0 or initial_grid_length_in_meters >= self._max_grid_length: + raise Exception("Initial grid length should be between 0 and %.1f." % self._max_grid_length) + + if number_of_nodes < 10: + raise Exception("The initial grid should contain at least 10 nodes.") + + self._initial_grid_length = initial_grid_length_in_meters + self.__initial_grid_number_of_points = number_of_nodes + return + + def setGridRefinementCriteria(self, ratio:int=2, slope:float=0.025, curve:float=0.025, prune=0.01): + self.__grid_refinement_ratio = ratio + self.__grid_refinement_curve = curve + self.__grid_refinement_prune = prune + self.__grid_refinement_slope = slope + return + + def getGridRefinementCriteria(self): + return self.__grid_refinement_ratio, self.__grid_refinement_slope, self.__grid_refinement_curve, self.__grid_refinement_prune + + def setCanteraVerbose(self, verbose_level:int=0): + """Specify verbosity of Cantera solution process. + + :param verbose_level: Cantera verbosity level, defaults to 0 + :type verbose_level: int, optional + """ + self.__cantera_loglevel = verbose_level + return + + def setSolverVerbose(self, verbose_level:int=1): + """Specify the verbosity of the FlameletSolver solution process. + + :param verbose_level: FlameletSolver verbosity level, defaults to 1 + :type verbose_level: int, optional + """ + self.__flameletSolverLogLevel = verbose_level + return + + def _prepareSettingRange(self): + self._print_iteration=True + return + + def setInputVariable(self, val_input:float): + return + + def getFlameletFileName(self, val_input:float): + return "" + + def retrieveSolverSettings(self, solvers): + return + + + def _writeSolverSettings(self, solution_index:int, setting_1D:float): + self._iteration = solution_index + return + + + + def _writeOutput(self): + if self.isConverged() and self.isBurning(): + self.saveSolution() + self._flameletSolutionForRestart = self._flameletSolution + return + + + + def _prepareReactants(self): + if self._Config.GetMixtureStatus(): + self._canteraSolution.set_mixture_fraction(self._reactant_mixture_status, self._Config.GetFuelString(), self._Config.GetOxidizerString()) + else: + self._canteraSolution.set_equivalence_ratio(self._reactant_mixture_status, self._Config.GetFuelString(), self._Config.GetOxidizerString()) + self._canteraSolution.TP = self._T_reactants, self._pressure + return + + def _fromRestart(self): + if self._flameletSolutionForRestart: + self._from_restart = True + else: + self._from_restart = False + return + + def _solverSpecificPreprocessing(self): + self._setInitialGrid() + self._prepareFlameletSolver() + return + + def _setInitialGrid(self): + self._initial_grid = np.linspace(0, self._initial_grid_length, self.__initial_grid_number_of_points) + return + + def _commonPreprocessing(self): + self._flameletSolution.set_refine_criteria(slope=self.__grid_refinement_slope,ratio=self.__grid_refinement_ratio,curve=self.__grid_refinement_curve,prune=self.__grid_refinement_prune) + self._flameletSolution.transport_model = self._Config.GetTransportModel() + return + + def _computeFlameletSolution(self): + try: + automatic_grid_refinement = (not self._from_restart) + + self._flameletSolution.solve(loglevel=self.__cantera_loglevel, refine_grid=True, auto=automatic_grid_refinement) + self._converged_solution = True + + no_ignition = np.max(self._flameletSolution.T) <= DefaultSettings_FGM.T_threshold + domain_too_long = (max(self._flameletSolution.grid) - min(self._flameletSolution.grid)) > self._max_grid_length + too_few_nodes = len(self._flameletSolution.grid) < 10 + if no_ignition or domain_too_long or too_few_nodes: + self._flamelet_is_burning = False + else: + self._flamelet_is_burning = True + except: + self._converged_solution = False + self._flamelet_is_burning = False + return + + def _postProcessResults(self): + if self.isConverged(): + self._extractSolutionDataForOutput() + self._flameletSolutionForRestart = self._flameletSolution + + if self._from_file: + self._from_file = False + return + + def getFlameletSolution(self): + """Retrieve Cantera oneDim solution + + :return: Cantera flamelet solution object. + :rtype: cantera.oneDim + """ + return self._flameletSolution + + def isConverged(self): + return self._converged_solution + + def isBurning(self): + return self._flamelet_is_burning + + def getThermoChemicalData(self): + """Retrieve thermochemical state data extracted from flamelet solution. + + :return: flamelet solution data. + :rtype: pandas.DataFrame + """ + return self._thermochemical_solution + + def _extractSolutionDataForOutput(self): + + self._thermochemical_solution = pd.DataFrame() + + # Flamelet solution variables + self._extractFlameletDiscretization() + + solution_1D = (np.asarray(self._flameletSolution.T).ndim == 1) + + # Species data + molar_fractions = self._flameletSolution.X + mass_fractions = self._flameletSolution.Y + + for species_index, species_name in enumerate(self._canteraSolution.species_names): + self._thermochemical_solution["Y-%s" % species_name] = np.asarray(mass_fractions[species_index]) + + if solution_1D: + molecular_weights = self._canteraSolution.molecular_weights[:,np.newaxis] + else: + molecular_weights = self._canteraSolution.molecular_weights + + net_reaction_rate = self._flameletSolution.net_production_rates + neg_reaction_rate = self._flameletSolution.destruction_rates + pos_reaction_rate = net_reaction_rate - neg_reaction_rate + Y_dot_net = net_reaction_rate * molecular_weights + Y_dot_pos = pos_reaction_rate * molecular_weights + Y_dot_neg = -neg_reaction_rate * molecular_weights / (mass_fractions+1e-11) + for species_index, species_name in enumerate(self._canteraSolution.species_names): + self._thermochemical_solution["Y_dot_net-%s" % species_name] = Y_dot_net[species_index] + for species_index, species_name in enumerate(self._canteraSolution.species_names): + self._thermochemical_solution["Y_dot_pos-%s" % species_name] = Y_dot_pos[species_index] + for species_index, species_name in enumerate(self._canteraSolution.species_names): + self._thermochemical_solution["Y_dot_neg-%s" % species_name] = Y_dot_neg[species_index] + species_specific_heat = self._flameletSolution.partial_molar_cp / molecular_weights + species_specific_enthalpy = self._flameletSolution.partial_molar_enthalpies / molecular_weights + + for species_index, species_name in enumerate(self._canteraSolution.species_names): + self._thermochemical_solution["%s-%s" % (FGMVars.Cp.name, species_name)] = species_specific_heat[species_index] + for species_index, species_name in enumerate(self._canteraSolution.species_names): + self._thermochemical_solution["h-%s" % ( species_name)] = species_specific_enthalpy[species_index] + + Le_i = ComputeLewisNumber(self._flameletSolution) + if self._Config.GetTransportModel() == "unity-Lewis-number": + Le_i = np.ones(Le_i.shape) + for species_index, species_name in enumerate(self._canteraSolution.species_names): + self._thermochemical_solution["Le-%s" % species_name] = Le_i[species_index] + + # Enthalpy and mixture fraction + total_enthalpy = self._flameletSolution.enthalpy_mass + self._thermochemical_solution[FGMVars.EnthalpyTot.name] = total_enthalpy + + mixture_fraction_species_coefficients = self._Config.GetMixtureFractionCoefficients() + if solution_1D: + mixture_fraction_species_coefficients = mixture_fraction_species_coefficients[:,np.newaxis] + mixture_fraction_offset = self._Config.GetMixtureFractionConstant() + mixture_fraction = mixture_fraction_offset + np.sum(mixture_fraction_species_coefficients * mass_fractions,axis=0) + self._thermochemical_solution[FGMVars.MixtureFraction.name] = mixture_fraction + + temperature = self._flameletSolution.T + self._thermochemical_solution[FGMVars.Temperature.name] = temperature + + density = self._flameletSolution.density + self._thermochemical_solution[FGMVars.Density.name] = density + + mean_molecular_weight = np.sum(molecular_weights * molar_fractions, axis=0) + self._thermochemical_solution[FGMVars.MolarWeightMix.name] = mean_molecular_weight + + specific_heat_cp = self._flameletSolution.cp_mass + self._thermochemical_solution[FGMVars.Cp.name] = specific_heat_cp + + conductivity = self._flameletSolution.thermal_conductivity + self._thermochemical_solution[FGMVars.Conductivity.name] = conductivity + + dynamic_viscosity = self._flameletSolution.viscosity + self._thermochemical_solution[FGMVars.ViscosityDyn.name] = dynamic_viscosity + + + heat_release = self._flameletSolution.heat_release_rate + self._thermochemical_solution[FGMVars.Heat_Release.name] = heat_release + + self._writeInflowSettings() + + return + + def _writeInflowSettings(self): + gas = ct.Solution(self._Config.GetReactionMechanism()) + if self._Config.GetMixtureStatus(): + reactant_mixture_fraction = self._reactant_mixture_status + gas.set_mixture_fraction(self._reactant_mixture_status, self._Config.GetFuelString(), self._Config.GetOxidizerString()) + reactant_equivalence_ratio = gas.equivalence_ratio(self._Config.GetFuelString(), self._Config.GetOxidizerString()) + else: + reactant_equivalence_ratio = self._reactant_mixture_status + gas.set_equivalence_ratio(self._reactant_mixture_status, self._Config.GetFuelString(), self._Config.GetOxidizerString()) + reactant_mixture_fraction = gas.mixture_fraction(self._Config.GetFuelString(), self._Config.GetOxidizerString()) + + self._thermochemical_solution["ReactantMixtureFraction"] = reactant_mixture_fraction + self._thermochemical_solution["ReactantEquivalenceRatio"] = reactant_equivalence_ratio + self._thermochemical_solution["ReactantTemperature"] = self._T_reactants + return + + def _extractFlameletDiscretization(self): + grid= self._flameletSolution.grid + self._thermochemical_solution["Distance"] = grid + velocity = self._flameletSolution.velocity + self._thermochemical_solution["Velocity"] = velocity + return + + def saveSolution(self): + flamelet_filename = self.getFlameletFileName() + filename_plus_folder = sep.join((self._output_filepath, flamelet_filename)) + self._thermochemical_solution.to_csv(filename_plus_folder+".csv",index=False) + return filename_plus_folder+".csv" + + def resetRestart(self): + self._flameletSolutionForRestart = None + self._from_restart = False + return + + def loadSolution(self, flameletFileName:str): + """Load flamelet solution data from csv file and initialize flamelet simulation from loaded data. + + :param flameletFileName: solution file path name. + :type flameletFileName: str + """ + self._from_file = True + self._thermochemical_solution = pd.read_csv(flameletFileName) + self._initial_grid = self._thermochemical_solution["Distance"] + + if self._Config.GetMixtureStatus(): + mixtureStatus = self._thermochemical_solution["ReactantMixtureFraction"][0] + else: + mixtureStatus = self._thermochemical_solution["ReactantEquivalenceRatio"][0] + self.setMixtureStatus(mixtureStatus) + reactantTemperature = self._thermochemical_solution["ReactantTemperature"][0] + self.setReactantTemperature(reactantTemperature) + self._prepareReactants() + self._initializeFlameletSolver() + + initialGuessData = self._prepareInitialGuessData() + try: + self._flameletSolution.set_initial_guess(data=initialGuessData) + except: + print("Initializing the flamelet solution from data frame will be included in the upcoming Cantera version.") + + return + + def _prepareInitialGuessData(self): + initialGuessData = pd.DataFrame() + initialGuessData["temperature"] = self._thermochemical_solution[FGMVars.Temperature.name] + initialGuessData["grid"] = self._thermochemical_solution[FGMVars.Distance.name] + initialGuessData["density"] = self._thermochemical_solution[FGMVars.Density.name] + initialGuessData["velocity"] = self._thermochemical_solution[FGMVars.Velocity.name] + for sp in self._canteraSolution.species_names: + initialGuessData["Y_%s" % sp] = self._thermochemical_solution["Y-%s" % sp] + return initialGuessData + + def isPremixed(self): + return self._is_premixed + + def isScalar(self): + return self._is_scalar + + def getMassFractions(self): + """Retrieve mass fraction data from flamelet solution. + + :return: data frame with species mass fractions. + :rtype: pandas.DataFrame + """ + Y = self._flameletSolution.Y + species_names = self._canteraSolution.species_names + struct = {sp : y for sp, y in zip(species_names, Y)} + return pd.DataFrame(data=struct) + + +class FreeFlameSolver(FlameletSolver_Cantera): + """Solver class for adiabatic free flamelets + """ + __mass_flow_rate:float = 0.0 + + def __init__(self, config_input:Config_FGM): + FlameletSolver_Cantera.__init__(self, config_input) + self._flameletTypeOutputFolder = "freeflame_data" + self._flamelet_type = "Freeflame" + self._plotLabel = "Adiabatic free flame" + self._is_premixed = True + self._is_scalar = False + self._n_1D_iterations = self._Config.GetNpTemp() + self.setGridRefinementCriteria(ratio=3, slope=0.03, curve=0.03, prune=0.01) + self.setInitialGrid(0.2, 50) + self._initializeFlameletSolver() + return + + def _initializeFlameletSolver(self): + self._flameletSolution = ct.FreeFlame(self._canteraSolution, grid=self._initial_grid) + return + + def _solverSpecificPreprocessing(self): + super()._solverSpecificPreprocessing() + if not self._from_restart and not self._from_file: + self._flameletSolution.set_initial_guess(locs=[0.0, 0.3, 0.5, 1.0]) + self._flameletSolution.inlet.T = self._T_reactants + return + + def _prepareSettingRange(self): + super()._prepareSettingRange() + Tu_bounds = self._Config.GetUnbTempBounds() + Tu_range = np.linspace(Tu_bounds[1], Tu_bounds[0], self._n_1D_iterations) + return Tu_range + + def _parseInputSettings(self, flamelet_solution_settings): + if "mixture_status" in flamelet_solution_settings.keys(): + self.setMixtureStatus(flamelet_solution_settings["mixture_status"]) + if "reactant_temperature" in flamelet_solution_settings.keys(): + self.setReactantTemperature(flamelet_solution_settings["reactant_temperature"]) + return super()._parseInputSettings(flamelet_solution_settings) + + def _writeSolverSettings(self, solution_index:int, setting_1D:float): + super()._writeSolverSettings(solution_index, setting_1D) + freeflame_settings = {"reactant_temperature":setting_1D, "solution_index":solution_index} + return freeflame_settings + + def setInputVariable(self, val_input:float): + self.setReactantTemperature(val_input) + return + + def getFlameletFileName(self): + if self._Config.GetMixtureStatus(): + tag_for_mixture_status="mixfrac" + else: + tag_for_mixture_status="phi" + flamelet_filename = "%s_%s%.4f_Tu%.1f" % (self._flamelet_type, \ + tag_for_mixture_status, \ + self._reactant_mixture_status, \ + self._T_reactants) + return flamelet_filename + + def _printStatusToTerminal(self): + if self._Config.GetMixtureStatus(): + tag_for_mixture_status="Z" + else: + tag_for_mixture_status="phi" + if not self.isConverged(): + outp_message = "%s simulation at %s=%.3f, Tu=%.2f did not converge " % (self._flamelet_type,\ + tag_for_mixture_status,\ + self._reactant_mixture_status,\ + self._T_reactants) + elif not self.isBurning(): + outp_message = "%s at %s=%.3f, Tu=%.2f did not ignite " % (self._flamelet_type,\ + tag_for_mixture_status,\ + self._reactant_mixture_status,\ + self._T_reactants) + else: + outp_message = "Successful %s simulation at %s=%.3f, Tu=%.2f, Np=%i " % (self._flamelet_type,\ + tag_for_mixture_status,\ + self._reactant_mixture_status,\ + self._T_reactants,\ + self._thermochemical_solution.shape[0]) + + if self._print_iteration: + outp_message += "(%i/%i)" % (self._iteration+1, self._n_1D_iterations) + print(outp_message) + return + + def _postProcessResults(self): + super()._postProcessResults() + if self.isBurning() and self.isConverged(): + self.__mass_flow_rate = self._thermochemical_solution["Velocity"][0] * self._thermochemical_solution["Density"][0] + return + + def getMassFlowRate(self): + """Retrieve adiabatic mass flow rate. + + :return: mass flow rate evaluated at the inflow boundary. + :rtype: float + """ + return self.__mass_flow_rate + +class BurnerFlameSolver(FlameletSolver_Cantera): + """Solver class for burner-stabilized flamelets + """ + __adiabatic_massflow:float = 0.0 + __val_massflow:float + __val_massflow_enthalpy:float + __delta_enth:float = None + __delta_massflow:float = None + __enth_prev:float = None + + def __init__(self, config_input:Config_FGM): + FlameletSolver_Cantera.__init__(self, config_input) + self._flameletTypeOutputFolder = "burnerflame_data" + self._flamelet_type = "Burnerflame" + self._plotLabel = "Burner-stabilized flame" + self._is_premixed = True + self._is_scalar = False + deltaEnth_mdot = self._Config.GetMdotDHTarget() + if deltaEnth_mdot > 0: + self.__delta_enth = deltaEnth_mdot + else: + self._n_1D_iterations = self._Config.GetNpMdot() + self.setReactantTemperature(self._Config.GetUnbTempBounds()[0]) + self.setGridRefinementCriteria(ratio=3, slope=0.15, curve=0.15, prune=0.05) + self._initializeFlameletSolver() + return + + def setReactantMassFlow(self, val_massflow_inlet:float): + """Specify the mass flow rate at the inflow boundary. + + :param val_massflow_inlet: mass flux in kg /m /s + :type val_massflow_inlet: float + :raises Exception: if the specified value is negative. + """ + if val_massflow_inlet < 0: + raise Exception("Mass flow rate should be strictly positive.") + self.__val_massflow = val_massflow_inlet + return + + def getReactantMassFlow(self): + return self.__val_massflow + + def _solverSpecificPreprocessing(self): + super()._solverSpecificPreprocessing() + self._flameletSolution.burner.mdot = self.__val_massflow + self._flameletSolution.burner.T = self._T_reactants + return + + def _initializeFlameletSolver(self): + self._flameletSolution = ct.BurnerFlame(self._canteraSolution, self._initial_grid) + + return + + def retrieveSolverSettings(self, solvers:Dict[str, FlameletSolver_Cantera]): + if "FREEFLAME" in solvers.keys(): + freeflame_solver:FreeFlameSolver = solvers["FREEFLAME"] + self.__adiabatic_massflow = freeflame_solver.getMassFlowRate() + else: + freeflame_solver:FreeFlameSolver = FreeFlameSolver(self._Config) + freeflame_solver.setMixtureStatus(self._reactant_mixture_status) + freeflame_solver.setReactantTemperature(self._Config.GetUnbTempBounds()[0]) + freeflame_solver.startSolver() + if freeflame_solver.isBurning() and freeflame_solver.isConverged(): + self.__adiabatic_massflow = freeflame_solver.getMassFlowRate() + else: + raise Exception("Unable to calculate adiabatic mass flow rate") + return + + def _loadSolverSpecificData(self): + u = self._thermochemical_solution[FGMVars.Velocity.name][0] + rho = self._thermochemical_solution[FGMVars.Density.name][0] + self.setReactantMassFlow(u * rho) + return + + def _prepareSettingRange(self): + super()._prepareSettingRange() + mdot_max = 0.98 * self.__adiabatic_massflow + mdot_min = 0.001 * self.__adiabatic_massflow + if self.__iterate_enthalpy(): + self._n_1D_iterations = 25 + self.__delta_massflow = (mdot_max - mdot_min)/self._n_1D_iterations + self.__val_massflow_enthalpy = mdot_max + m_dot_range = np.linspace(mdot_max, mdot_min, self._n_1D_iterations+1)[:-1] + return m_dot_range + + def _postProcessResults(self): + super()._postProcessResults() + if self.__iterate_enthalpy(): + enth_current = self._thermochemical_solution[FGMVars.EnthalpyTot.name][0] + if self.__enth_prev is not None: + delta_enth = abs(enth_current - self.__enth_prev) + scale_mdot = np.clip(self.__delta_enth/delta_enth, 0.2, 5.0) + self.__delta_massflow *= scale_mdot + + self.__enth_prev = self._thermochemical_solution[FGMVars.EnthalpyTot.name][0] + self.__val_massflow_enthalpy -= self.__delta_massflow + self._keep_iterating = (self.__val_massflow_enthalpy > 0.001*self.__adiabatic_massflow) + return + + def __iterate_enthalpy(self): + return self.__delta_enth is not None + + def setInputVariable(self, val_input:float): + self.setReactantMassFlow(val_input) + return + + def _parseInputSettings(self, flamelet_solution_settings): + if "mixture_status" in flamelet_solution_settings.keys(): + self.setMixtureStatus(flamelet_solution_settings["mixture_status"]) + if "mdot" in flamelet_solution_settings.keys(): + self.setReactantMassFlow(flamelet_solution_settings["mdot"]) + if "burner_temperature" in flamelet_solution_settings.keys(): + self.setReactantTemperature(flamelet_solution_settings["burner_temperature"]) + + if self.__iterate_enthalpy(): + self.setReactantMassFlow(self.__val_massflow_enthalpy) + + return super()._parseInputSettings(flamelet_solution_settings) + + def _writeSolverSettings(self, solution_index:int, setting_1D:float): + super()._writeSolverSettings(solution_index, setting_1D) + freeflame_settings = {"mdot":setting_1D} + return freeflame_settings + + + + def getFlameletFileName(self): + if self._Config.GetMixtureStatus(): + tag_for_mixture_status="mixfrac" + else: + tag_for_mixture_status="phi" + flamelet_filename = "%s_%s%.4f_mdot%.3f" % (self._flamelet_type,\ + tag_for_mixture_status,\ + self._reactant_mixture_status,\ + self.__val_massflow) + return flamelet_filename + + def _printStatusToTerminal(self): + if self._Config.GetMixtureStatus(): + tag_for_mixture_status="Z" + else: + tag_for_mixture_status="phi" + if not self.isConverged(): + output_message = "%s simulation at %s=%.3f, mdot=%.3f kg/m2/s did not converge " % (self._flamelet_type,\ + tag_for_mixture_status,\ + self._reactant_mixture_status,\ + self.__val_massflow) + elif not self.isBurning(): + output_message = "%s at %s=%.3f, mdot=%.3f kg/m2/s did not ignite " % (self._flamelet_type,\ + tag_for_mixture_status,\ + self._reactant_mixture_status,\ + self.__val_massflow) + else: + output_message = "Successful %s simulation at %s=%.3f, mdot=%.3f kg/m2/s, Np=%i " % (self._flamelet_type,\ + tag_for_mixture_status,\ + self._reactant_mixture_status,\ + self.__val_massflow,\ + self._thermochemical_solution.shape[0]) + if self._print_iteration: + output_message += "(%i/%i)" % (self._iteration+1, self._n_1D_iterations) + + print(output_message) + return + + def loadSolution(self, flameletFileName): + super().loadSolution(flameletFileName) + u = self._thermochemical_solution[FGMVars.Velocity.name][0] + rho = self._thermochemical_solution[FGMVars.Density.name][0] + self.__val_massflow = u*rho + return + +class EquilibriumSolver(FlameletSolver_Cantera): + """Solver class for chemical equilibrium data + """ + __is_reaction_products:bool = False + __is_lean:bool = False + __accumulated_solution:pd.DataFrame = pd.DataFrame() + __solution_reactants:pd.DataFrame = pd.DataFrame() + __solution_products:pd.DataFrame = pd.DataFrame() + + def __init__(self, config_input:Config_FGM): + FlameletSolver_Cantera.__init__(self, config_input) + self._flameletTypeOutputFolder = "equilibrium_data" + self._flamelet_type = "Equilibrium" + self._plotLabel = "Chemical equilibrium data" + self._is_premixed = True + self._is_scalar = True + self._n_1D_iterations = self._Config.GetNpTemp() + self._flameletFileExtension = "csv" + return + + def solveForMixtureStatus(self, val_mixture_status:float, save:bool=True): + self.__is_reaction_products = False + self.__accumulated_solution = pd.DataFrame() + super().solveForMixtureStatus(val_mixture_status, save) + self.__solution_reactants = self.__accumulated_solution + + self.__is_reaction_products = True + self.__accumulated_solution = pd.DataFrame() + super().solveForMixtureStatus(val_mixture_status, save) + self.__solution_products = self.__accumulated_solution + + self.resetRestart() + return + + def _solverSpecificPreprocessing(self): + self._flameletSolution = self._canteraSolution + return + + def _initializeFlameletSolver(self): + self._flameletSolution = self._canteraSolution + return + + def _parseInputSettings(self, flamelet_solution_settings): + if "mixture_status" in flamelet_solution_settings.keys(): + self.setMixtureStatus(flamelet_solution_settings["mixture_status"]) + if "reactant_temperature" in flamelet_solution_settings.keys(): + self.setReactantTemperature(flamelet_solution_settings["reactant_temperature"]) + return super()._parseInputSettings(flamelet_solution_settings) + + + def _writeSolverSettings(self, solution_index:int, setting_1D:float): + super()._writeSolverSettings(solution_index, setting_1D) + freeflame_settings = {"reactant_temperature":setting_1D} + return freeflame_settings + + + def _prepareSettingRange(self): + super()._prepareSettingRange() + Tu_bounds = self._Config.GetUnbTempBounds() + if self.__is_reaction_products: + T_min = Tu_bounds[0] + self._canteraSolution.TP = Tu_bounds[1], ct.one_atm + enthalpy_max = self._canteraSolution.enthalpy_mass + + self._canteraSolution.TP = T_min, ct.one_atm + if self.__is_lean: + self._canteraSolution.equilibrate("TP") + else: + self._canteraSolution.equilibrate('HP') + self._canteraSolution.HP = enthalpy_max, ct.one_atm + T_max = self._canteraSolution.T + else: + T_min = Tu_bounds[0] + T_max = Tu_bounds[1] + + T_range = np.linspace(T_min, T_max, self._n_1D_iterations) + return T_range + + def setInputVariable(self, val_input:float): + self.setReactantTemperature(val_input) + return + + def _computeFlameletSolution(self): + + try: + self._canteraSolution.TP = self._T_reactants, ct.one_atm + self._converged_solution = True + except: + self._converged_solution = False + return + + def _extractFlameletDiscretization(self): + self._thermochemical_solution["Distance"] = np.zeros(1) + self._thermochemical_solution["Velocity"] = np.zeros(1) + return + + def concatenateSolution(self, other_solution:pd.DataFrame): + concatenated_data = pd.concat((other_solution, self._thermochemical_solution),axis=0) + return concatenated_data + + def reactionProducts(self, is_reaction_products:bool=True): + self.__is_reaction_products = is_reaction_products + return + + def isReactionProducts(self): + return self.__is_reaction_products + + def _commonPreprocessing(self): + return + + def getFlameletFileName(self): + if self._Config.GetMixtureStatus(): + tag_for_mixture_status="mixfrac" + else: + tag_for_mixture_status="phi" + + if self.__is_reaction_products: + file_header = "Products" + else: + file_header = "Reactants" + flamelet_filename = "%s_%s%.4f" % (file_header, \ + tag_for_mixture_status, \ + self._reactant_mixture_status) + return flamelet_filename + + def _postProcessResults(self): + super()._postProcessResults() + if self.isConverged(): + if self.__accumulated_solution.empty: + self.__accumulated_solution = self._thermochemical_solution + else: + self.__accumulated_solution = pd.concat((self.__accumulated_solution, self._thermochemical_solution),axis=0) + return + + def _writeOutput(self): + if self.isConverged(): + self.saveSolution() + return + + def saveSolution(self): + flamelet_filename = self.getFlameletFileName() + filename_plus_folder = sep.join((self._output_filepath, flamelet_filename)) + self.__accumulated_solution.to_csv("%s.%s" % (filename_plus_folder, self._flameletFileExtension),index=False) + return + + def loadSolution(self, flameletFileName:str): + solution_fileName = flameletFileName.split(sep)[-1] + self.__is_reaction_products = ("Products" in solution_fileName) + self.__accumulated_solution = pd.read_csv(flameletFileName) + if self.__is_reaction_products: + self.__solution_products = self.__accumulated_solution + else: + self.__solution_reactants = self.__accumulated_solution + + val_mixfrac = np.clip(self.__accumulated_solution[FGMVars.MixtureFraction.name].iloc[-1], 0.0, 1.0) + self._canteraSolution.set_mixture_fraction(val_mixfrac, self._Config.GetFuelString(), self._Config.GetOxidizerString()) + if self._Config.DefineMixtureStatus(): + self._reactant_mixture_status = self._canteraSolution.mixture_fraction(self._Config.GetFuelString(), self._Config.GetOxidizerString()) + else: + self._reactant_mixture_status = self._canteraSolution.equivalence_ratio(self._Config.GetFuelString(), self._Config.GetOxidizerString()) + + self.setReactantTemperature(self.__accumulated_solution[FGMVars.Temperature.name][0]) + return + + def _fromRestart(self): + + return + + def _prepareReactants(self): + super()._prepareReactants() + if self.__is_reaction_products: + Tu_bounds = self._Config.GetUnbTempBounds() + T_min = Tu_bounds[0] + self._canteraSolution.TP = T_min, ct.one_atm + if self.__is_lean: + self._canteraSolution.equilibrate("TP") + else: + self._canteraSolution.equilibrate("HP") + + self._canteraSolution.TP = self._T_reactants, self._pressure + return + + def setMixtureStatus(self, val_mixture_status:float): + super().setMixtureStatus(val_mixture_status) + self.__is_lean = False + if self._Config.GetMixtureStatus(): + z_stoch = self._Config.GetMixtureFractionConstant() + if val_mixture_status<= z_stoch: + self.__is_lean = True + else: + if val_mixture_status <= 1.0: + self.__is_lean = True + return + + def getThermoChemicalData(self): + return self.__accumulated_solution + + def getReactionProductData(self): + return self.__solution_products + def getReactantData(self): + return self.__solution_reactants + +class CooledFlameInterpolator(FlameletSolver_Cantera): + """Class for interpolated data between burner-stabilized flamelet and chemical equilibrium data + """ + __burnerFlameSolution:pd.DataFrame = None + __equilibriumSolution:pd.DataFrame = None + + def __init__(self, config:Config_FGM): + super().__init__(config) + self._flameletTypeOutputFolder = "interpolated_burnerflame_data" + self._flamelet_type = "BurnerflameInt" + self._plotLabel = "Interpolated burner flame" + self._is_premixed = True + self._is_scalar = True + self._n_1D_iterations = self._Config.GetNpMdotExtra() + self._flameletFileExtension = "csv" + return + + def setEquilibriumData(self, eq_data:pd.DataFrame): + self.__equilibriumSolution = eq_data + return + + def setBurnerFlameData(self, burner_data:pd.DataFrame): + self.__burnerFlameSolution = burner_data + return + + def _prepareSettingRange(self): + super()._prepareSettingRange() + iter_values = [i for i in range(self._n_1D_iterations)] + return iter_values + + def setInputVariable(self, val_input:float): + self._iteration = val_input + return + + def _computeFlameletSolution(self): + ratio = float(self._iteration + 1) / float(self._n_1D_iterations) + w_a_lin = 1.0 - ratio + w_a_src = (1.0 - ratio) ** self._Config.GetSrcInterpExponent() + w_b_src = 1.0 - w_a_src + + h_eq = self.__equilibriumSolution[FGMVars.EnthalpyTot.name] + iMin = np.argmin(h_eq) + + exponential_interpolation = w_a_src * self.__burnerFlameSolution.values + w_b_src * self.__equilibriumSolution.values[iMin] + + linear_interpolation = w_a_lin * self.__burnerFlameSolution.values + ratio * self.__equilibriumSolution.values[iMin] + + self._thermochemical_solution = pd.DataFrame() + for iVar, var in enumerate(self.__burnerFlameSolution.keys()): + if (var==FGMVars.Heat_Release.name) or "Y_dot" in var: + self._thermochemical_solution[var] = exponential_interpolation[:, iVar] + else: + self._thermochemical_solution[var] = linear_interpolation[:, iVar] + return + + def _writeOutput(self): + if self.isConverged(): + self.saveSolution() + return + + def saveSolution(self): + flamelet_filename = self.getFlameletFileName() + filename_plus_folder = sep.join((self._output_filepath, flamelet_filename)) + self._thermochemical_solution.to_csv("%s.%s" % (filename_plus_folder, self._flameletFileExtension),index=False) + return + + def _extractSolutionDataForOutput(self): + return + + def getFlameletFileName(self): + if self._Config.GetMixtureStatus(): + tag_for_mixture_status="mixfrac" + else: + tag_for_mixture_status="phi" + flamelet_filename = "%s_%s%.4f_iter%i" % (self._flamelet_type, \ + tag_for_mixture_status, \ + self._reactant_mixture_status, \ + self._iteration) + return flamelet_filename + + def retrieveSolverSettings(self, solvers:Dict[str, FlameletSolver_Cantera]): + burnerflameSolver = solvers["BURNERFLAME"] + equilibriumSolver = solvers["EQUILIBRIUM"] + self.setBurnerFlameData(burnerflameSolver.getThermoChemicalData()) + self.setEquilibriumData(equilibriumSolver.getReactionProductData()) + return + + def _printStatusToTerminal(self): + message_out = "Interpolated between burner-stabilized and equilibrium data " + if self._print_iteration: + message_out += "(%i/%i)" % (self._iteration+1, self._n_1D_iterations) + print(message_out) + return + + def _solverSpecificPreprocessing(self): + return + def _commonPreprocessing(self): + return + + def _postProcessResults(self): + return + + def _writeSolverSettings(self, solution_index:int, setting_1D:float): + super()._writeSolverSettings(solution_index, setting_1D) + return {"iteration":setting_1D} + + def loadSolution(self, flameletFileName:str): + self._thermochemical_solution = pd.read_csv(flameletFileName) + massfractions = [self._thermochemical_solution["Y-%s" % sp][0] for sp in self._canteraSolution.species_names] + self._canteraSolution.Y = massfractions + self._canteraSolution.TP = self._thermochemical_solution[FGMVars.Temperature.name][0], ct.one_atm + self._canteraSolution.equilibrate("TP") + + if self._Config.DefineMixtureStatus(): + self._reactant_mixture_status = self._canteraSolution.mixture_fraction(self._Config.GetFuelString(), self._Config.GetOxidizerString()) + else: + self._reactant_mixture_status = self._canteraSolution.equivalence_ratio(self._Config.GetFuelString(), self._Config.GetOxidizerString()) + self.setReactantTemperature(self._thermochemical_solution[FGMVars.Temperature.name][0]) + + return + +class CounterFlowDiffusionFlameSolver(FlameletSolver_Cantera): + """Solver class for strained counter-flow diffusion flamelets + """ + __strain_rate:float = 1.0 + __fuel_density:float = None + __fuel_velocity:float = None + __oxidizer_density:float = None + __oxidizer_velocity:float = None + + def __init__(self, config_input): + super().__init__(config_input) + self._flameletTypeOutputFolder = "counterflame_data" + self._flamelet_type = "CounterFlowDiffusionFlame" + self._plotLabel = "Counter-flow diffusion flame" + self._is_premixed = False + self._is_scalar = False + self.setInitialGrid(2e-1, 300) + self.setGridRefinementCriteria(ratio=3, slope=0.04, curve=0.06, prune=0.02) + return + + def _initializeFlameletSolver(self): + self._flameletSolution = ct.CounterflowDiffusionFlame(self._canteraSolution, grid=self._initial_grid) + return + + def _prepareFlameletSimulation(self): + return super()._prepareFlameletSimulation() + + def _prepareReactants(self): + super()._prepareReactants() + self._canteraSolution.set_mixture_fraction(0.0, self._Config.GetFuelString(), self._Config.GetOxidizerString()) + self.__oxidizer_density = self._canteraSolution.density + self._canteraSolution.set_mixture_fraction(1.0, self._Config.GetFuelString(), self._Config.GetOxidizerString()) + self.__fuel_density = self._canteraSolution.density + + L = self._initial_grid_length + self.__fuel_velocity = self.__strain_rate * L / (1 + self.__fuel_density/self.__oxidizer_density) + + self.__oxidizer_velocity = self.__fuel_velocity * self.__fuel_density / self.__oxidizer_density + return + + def _solverSpecificPreprocessing(self): + super()._solverSpecificPreprocessing() + self._flameletSolution.P = ct.one_atm + + self._flameletSolution.fuel_inlet.T = self._T_reactants + self._flameletSolution.fuel_inlet.mdot = self.__fuel_density * self.__fuel_velocity + self._flameletSolution.fuel_inlet.Y = self._Config.GetFuelString() + + self._flameletSolution.oxidizer_inlet.T = self._T_reactants + self._flameletSolution.oxidizer_inlet.mdot = self.__oxidizer_density * self.__oxidizer_velocity + self._flameletSolution.oxidizer_inlet.Y = self._Config.GetOxidizerString() + return + + def setStrainRate(self, val_strain_rate:float=1.0): + if val_strain_rate <= 0.0: + raise Exception("Strain rate should be strictly positive") + self.__strain_rate = val_strain_rate + return + + def getFlameletFileName(self): + flamelet_filename = "%s_strain%.3e_Tu%.1f" % (self._flamelet_type, \ + self.__strain_rate, \ + self._T_reactants) + return flamelet_filename + + def _printStatusToTerminal(self): + if not self.isConverged(): + output_message = "%s simulation at strain=%.2f s^-1 did not converge " % (self._flamelet_type,\ + self.__strain_rate) + elif not self.isBurning(): + output_message = "%s simulation at strain=%.2f s^-1 did not ignite " % (self._flamelet_type,\ + self.__strain_rate) + else: + output_message = "Successful %s simulation at Tu=%.1f strain=%.2f s^-1, Np=%i " % (self._flamelet_type,\ + self._T_reactants,\ + self.__strain_rate,\ + self._thermochemical_solution.shape[0]) + if self._print_iteration: + output_message += "(%i/%i)" % (self._iteration+1, self._n_1D_iterations) + + print(output_message) + return + + def _writeInflowSettings(self): + super()._writeInflowSettings() + self._thermochemical_solution["StrainRate"] = self.__strain_rate + self._thermochemical_solution["SpreadRate"] = self._flameletSolution.spread_rate + return + + def loadSolution(self, flameletFileName:str): + super().loadSolution(flameletFileName) + grid_length = self._thermochemical_solution["Distance"].iloc[-1] - self._thermochemical_solution["Distance"].iloc[0] + n_nodes = self._thermochemical_solution.shape[0] + self.setInitialGrid(grid_length, n_nodes) + self.__strain_rate = self._thermochemical_solution["StrainRate"][0] + return + + def _prepareInitialGuessData(self): + initialGuessData = super()._prepareInitialGuessData() + initialGuessData["spreadRate"] = self._thermochemical_solution["SpreadRate"] + return initialGuessData + + def _parseInputSettings(self, flamelet_solution_settings): + if "strain_rate" in flamelet_solution_settings.keys(): + self.setStrainRate(flamelet_solution_settings["strain_rate"]) + if "reactant_temperature" in flamelet_solution_settings.keys(): + self.setReactantTemperature(flamelet_solution_settings["reactant_temperature"]) + return super()._parseInputSettings(flamelet_solution_settings) + + + def _writeSolverSettings(self, solution_index:int, setting_1D:float): + super()._writeSolverSettings(solution_index, setting_1D) + freeflame_settings = {"reactant_temperature":setting_1D} + return freeflame_settings + + + def _prepareSettingRange(self): + super()._prepareSettingRange() + Tu_bounds = self._Config.GetUnbTempBounds() + Tu_range = np.linspace(Tu_bounds[0], Tu_bounds[1], self._n_1D_iterations) + return Tu_range + + def setInputVariable(self, val_input:float): + self.setReactantTemperature(val_input) + return + + def _prepareStorageFolder(self): + + folder_for_flamelet_type = self._createFolderForFlameletType() + mixture_subfolder = self.__createSubFolderForStrain() + + filepath_for_flamelet_data = sep.join((folder_for_flamelet_type, mixture_subfolder)) + if not path.isdir(filepath_for_flamelet_data): + mkdir(filepath_for_flamelet_data) + + self._output_filepath = filepath_for_flamelet_data + return + + def __createSubFolderForStrain(self): + strain_subfolder = "strain_%.3e" % (self.__strain_rate) + return strain_subfolder + +FlameletSolverDict:dict = {"FREEFLAME" : FreeFlameSolver,\ + "BURNERFLAME" : BurnerFlameSolver,\ + "EQUILIBRIUM" : EquilibriumSolver,\ + "INT_BURNERFLAME" : CooledFlameInterpolator,\ + "COUNTERFLAME" : CounterFlowDiffusionFlameSolver} \ No newline at end of file diff --git a/Data_Processing/DataPlotters.py b/Data_Processing/DataPlotters.py index b9aed4a..810c82a 100644 --- a/Data_Processing/DataPlotters.py +++ b/Data_Processing/DataPlotters.py @@ -2,28 +2,19 @@ import tkinter as tk from tkinter.filedialog import askopenfilenames import os - +import matplotlib.pyplot as plt from Common.DataDrivenConfig import Config_FGM,Config_NICFD -from Common.Properties import DefaultSettings_FGM +from Common.Properties import DefaultSettings_FGM, FGMVars from Data_Processing.DataPlotter_Base import DataPlotter_Base +from Data_Generation.FlameletSolvers import FlameletSolverDict, FlameletSolver_Cantera class DataPlotter_FGM(DataPlotter_Base): _Config:Config_FGM = None - __data_dir:str = None - __plot_freeflames:bool = DefaultSettings_FGM.include_freeflames - __plot_burnerflames:bool = DefaultSettings_FGM.include_burnerflames - __plot_equilibrium:bool = DefaultSettings_FGM.include_equilibrium + __flameletFileNames = None __manual_select:bool = True - __color_freeflames:str = 'r' - __color_burnerflames:str = 'm' - __color_equilibrium:str = 'b' - - __freeflame_displayname = r"Adiabatic flame data" - __burnerflame_displayname = r"Burner-stabilized data" - __equilibrium_displayname = r"Chemical equilibrium data" __mix_status:list[float] = [] @@ -34,25 +25,20 @@ class DataPlotter_FGM(DataPlotter_Base): _label_map = { DefaultSettings_FGM.name_pv : r"Progress Variable $(\mathcal{Y})[-]$",\ DefaultSettings_FGM.name_enth : r"Total Enthalpy $(h)[J kg^{-1}]$",\ DefaultSettings_FGM.name_mixfrac : r"Mixture Fraction $(Z)[-]$",\ - "Temperature" : r"Temperature $(T)[K]$",\ - "ViscosityDyn" : r"Dynamic Viscosity $(\mu)[kg m^{-1}s^{-2}]$",\ - "Cp" : r"Specific heat $(c_p)[J kg^{-1} K^{-1}]$",\ - "MolarWeightMix" : r"Mean Molar Weight $(W_M)[kg kmol^{-1}]$",\ - "ProdRateTot_PV" : r"PV Source Term $(\rho\dot{\omega}_{\mathcal{Y}})[kg m^{-3}s^{-1}]$",\ - "Beta_ProgVar" : r"PV Preferential Diffusion Term $(\beta_\mathcal{Y})[-]$",\ - "Beta_Enth_Thermal" : r"Specific Heat Preferential Diffusion Term $(\beta_{h,1})[J kg^{-1} K^{-1}]$",\ - "Beta_Enth" : r"Enthalpy Prefertial Diffusion Term $(\beta_{h,2})[J kg^{-1}]$",\ - "Beta_MixFrac" : r"Mixture Fraction Preferential Diffusion Term $(\beta_Z)[-]$"} + FGMVars.Temperature.name : r"Temperature $(T)[K]$",\ + FGMVars.ViscosityDyn.name : r"Dynamic Viscosity $(\mu)[kg m^{-1}s^{-2}]$",\ + FGMVars.Cp.name : r"Specific heat $(c_p)[J kg^{-1} K^{-1}]$",\ + FGMVars.MolarWeightMix.name : r"Mean Molar Weight $(W_M)[kg kmol^{-1}]$",\ + FGMVars.ProdRateTot_PV.name : r"PV Source Term $(\rho\dot{\omega}_{\mathcal{Y}})[kg m^{-3}s^{-1}]$",\ + FGMVars.Beta_ProgVar.name : r"PV Preferential Diffusion Term $(\beta_\mathcal{Y})[-]$",\ + FGMVars.Beta_Enth_Thermal.name : r"Specific Heat Preferential Diffusion Term $(\beta_{h,1})[J kg^{-1} K^{-1}]$",\ + FGMVars.Beta_Enth.name : r"Enthalpy Prefertial Diffusion Term $(\beta_{h,2})[J kg^{-1}]$",\ + FGMVars.Beta_MixFrac.name : r"Mixture Fraction Preferential Diffusion Term $(\beta_Z)[-]$"} def __init__(self, Config_in:Config_FGM=None): DataPlotter_Base.__init__(self,Config_in) if Config_in is None: self._Config = Config_FGM() - - self.__data_dir = self._Config.GetOutputDir() - self.__plot_freeflames = self._Config.GenerateFreeFlames() - self.__plot_burnerflames = self._Config.GenerateBurnerFlames() - self.__plot_equilibrium = self._Config.GenerateEquilibrium() return def ManualSelection(self, input:bool=False): @@ -71,36 +57,7 @@ def SetFlameletDataDir(self, input:str): :type input: str :raises Exception: if specified directory doesn't exist. """ - if not os.path.isdir(input): - raise Exception("Provided data directory does not exist.") - self.__data_dir = input - return - - def PlotFreeflames(self, input:bool=DefaultSettings_FGM.include_freeflames): - """Plot data under freeflame_data directory in the flamelet data directory. - - :param input: plot adiabatic free-flame data. - :type input: bool - """ - self.__plot_freeflames = input - return - - def PlotBurnerflames(self, input:bool=DefaultSettings_FGM.include_burnerflames): - """Plot data under burnerflame_data directory in the flamelet data directory. - - :param input: plot burner-stabilized data. - :type input: bool - """ - self.__plot_burnerflames = input - return - - def PlotEquilibrium(self, input:bool=DefaultSettings_FGM.include_equilibrium): - """Plot data under equilibrium_data directory in the flamelet data directory. - - :param input: plot chemical equilibrium data. - :type input: bool - """ - self.__plot_equilibrium = input + self._Config.SetOutputDir(input) return def SetMixtureStatus(self, mixture_status:list[float]): @@ -129,114 +86,43 @@ def Plot3D(self, z_variable:str, y_variable: str=DefaultSettings_FGM.name_enth, return super().Plot3D(x_variable, y_variable, z_variable, show) def _PlotBody(self, plot_variables: list[str]): - # if len(self.__mix_status) == 0: - # raise Exception("No mixture status values provided.") self.__GetFileNames() plot_3D = super()._PlotBody(plot_variables) - plot_data_freeflame = [] - if self.__plot_freeflames: - plot_label=self.__freeflame_displayname - for f in self.freeflame_files: - plot_data = self.__GeneratePlotData(f, plot_variables) - if plot_3D: - self._ax.plot3D(plot_data[:,0],plot_data[:,1],plot_data[:,2],color=self.__color_freeflames, label=plot_label, linewidth=2) - else: - self._ax.plot(plot_data[:,0],plot_data[:,1],color=self.__color_freeflames, label=plot_label, linewidth=2) - plot_label="" - plot_data_freeflame.append(plot_data) - - plot_data_burnerflame = [] - if self.__plot_burnerflames: - plot_label=self.__burnerflame_displayname - for f in self.burnerflame_files: - plot_data = self.__GeneratePlotData(f, plot_variables) - if plot_3D: - self._ax.plot3D(plot_data[:,0],plot_data[:,1],plot_data[:,2],color=self.__color_burnerflames, label=plot_label, linewidth=2) - else: - self._ax.plot(plot_data[:,0],plot_data[:,1],color=self.__color_burnerflames, label=plot_label, linewidth=2) - plot_label="" - plot_data_burnerflame.append(plot_data) - - plot_data_eq = [] - if self.__plot_equilibrium: - plot_label=self.__equilibrium_displayname - for f in self.equilibrium_files: - plot_data=self.__GeneratePlotData(f, plot_variables) + plotDataFlamelets = {} + N=len(self._Config.getFlameletTypes()) + plt.rcParams["axes.prop_cycle"] = plt.cycler("color", plt.cm.cubehelix(np.linspace(0,1,N+1))) + colors = plt.rcParams['axes.prop_cycle'].by_key()['color'][:-1] + for color, flameletType in zip(colors, self._Config.getFlameletTypes()): + flameletSpecificFileNames = self.__flameletFileNames[flameletType] + flameletPlotData = [] + plot_label = FlameletSolverDict[flameletType](self._Config).getPlotLabel() + for f in flameletSpecificFileNames: + plot_data= self.__GeneratePlotData(f, plot_variables) + flameletPlotData.append(plot_data) if plot_3D: - self._ax.plot3D(plot_data[:,0],plot_data[:,1],plot_data[:,2],color=self.__color_equilibrium, label=plot_label, linewidth=2) + self._ax.plot3D(plot_data[:,0],plot_data[:,1],plot_data[:,2],color=color, label=plot_label, linewidth=2) else: - self._ax.plot(plot_data[:,0],plot_data[:,1],color=self.__color_equilibrium, label=plot_label, linewidth=2) + self._ax.plot(plot_data[:,0],plot_data[:,1],color=color, label=plot_label, linewidth=2) plot_label="" - plot_data_eq.append(plot_data) + plotDataFlamelets[flameletType] = flameletPlotData - return [plot_data_freeflame, plot_data_burnerflame, plot_data_eq] + return plotDataFlamelets def __GetFileNames(self): """Collect the list of flamelet data files of which to plot the data. """ - if self._Config.GetMixtureStatus(): - header = "mixfrac_" - else: - header = "phi_" - + self.__flameletFileNames = {} tk.Tk().withdraw() - if self.__plot_freeflames: - self.freeflame_files = [] - freeflame_dir = self.__data_dir + "/freeflame_data/" - if self.__manual_select and len(self.__mix_status) == 0: - filenames = askopenfilenames(initialdir=freeflame_dir, title="Choose freeflame files to plot") - for file in filenames: - self.freeflame_files.append(file) - else: - for i in self.__mix_status: - if self.__manual_select: - filenames = askopenfilenames(initialdir=freeflame_dir+ header + str(round(i, 6)), title="Choose freeflame files to plot") - for file in filenames: - self.freeflame_files.append(file) - else: - filenames = next(os.walk(freeflame_dir + header + str(round(i, 6))), (None, None, []))[2] - filenames.sort() - for file in filenames: - self.freeflame_files.append(freeflame_dir + header + str(round(i, 6)) + "/" +file) - - if self.__plot_burnerflames: - self.burnerflame_files = [] - burnerflame_dir = self.__data_dir + "/burnerflame_data/" - if self.__manual_select and len(self.__mix_status) == 0: - filenames = askopenfilenames(initialdir=burnerflame_dir, title="Choose burnerflame files to plot") - for file in filenames: - self.burnerflame_files.append(file) - else: - for i in self.__mix_status: - if self.__manual_select: - filenames = askopenfilenames(initialdir=burnerflame_dir+ header + str(round(i, 6)), title="Choose burnerflame files to plot") - for file in filenames: - self.burnerflame_files.append(file) - else: - filenames = next(os.walk(burnerflame_dir + header + str(round(i, 6))), (None, None, []))[2] - filenames.sort() - for file in filenames: - self.burnerflame_files.append(burnerflame_dir + header + str(round(i, 6)) + "/" +file) - - if self.__plot_equilibrium: - self.equilibrium_files = [] - equilibrium_dir = self.__data_dir + "/equilibrium_data/" + for f in self._Config.getFlameletTypes(): + flameletSolver:FlameletSolver_Cantera = FlameletSolverDict[f](self._Config) + flamelet_dir = os.sep.join((self._Config.GetOutputDir(), flameletSolver.getFlameletFolder())) + if self.__manual_select and len(self.__mix_status) == 0: - filenames = askopenfilenames(initialdir=equilibrium_dir, title="Choose equilibrium files to plot") - for file in filenames: - self.equilibrium_files.append(file) - else: - for i in self.__mix_status: - if self.__manual_select: - filenames = askopenfilenames(initialdir=equilibrium_dir+ header + str(round(i, 6)), title="Choose equilibrium files to plot") - for file in filenames: - self.equilibrium_files.append(file) - else: - filenames = next(os.walk(equilibrium_dir + header + str(round(i, 6))), (None, None, []))[2] - for file in filenames: - self.equilibrium_files.append(equilibrium_dir + header + str(round(i, 6)) + "/" +file) + filenames = askopenfilenames(initialdir=flamelet_dir, title="Choose %s files to plot" % flameletSolver.getFlameletType()) + self.__flameletFileNames[f] = [q for q in filenames] + return def __GeneratePlotData(self, filepathname:str, plot_variables:list[str]): diff --git a/Data_Processing/OptimizeProgressVariable.py b/Data_Processing/OptimizeProgressVariable.py index 10e37b1..75497e3 100644 --- a/Data_Processing/OptimizeProgressVariable.py +++ b/Data_Processing/OptimizeProgressVariable.py @@ -27,6 +27,7 @@ import numpy as np import sys import os +import pandas as pd from numpy.core.multiarray import array as array from tqdm import tqdm import matplotlib.pyplot as plt @@ -36,6 +37,7 @@ from Common.Properties import FGMVars, DefaultSettings_FGM from Common.DataDrivenConfig import Config_FGM +from Data_Generation.FlameletSolvers import * class PVOptimizer: """Optimize the progress variable weights for all flamelets in the manifold given relevant species in the mixture. @@ -44,14 +46,12 @@ class PVOptimizer: _Config:Config_FGM = None # Config_FGM class. - _pv_definition_optim = None # Optimized progress variable definition. - _pv_weights_optim = None # Optimized progress variable weights. + _pv_definition_optim:list[str] = None # Optimized progress variable definition. + _pv_weights_optim:np.ndarray[float] = None # Optimized progress variable weights. __valid_filepathnames:list[str] = [] - __flamelet_variables:list[str] = None # Variable names in flamelet data files. - _Y_flamelets = None # Flamelet mass fraction data - _idx_relevant_species:np.ndarray[float] = None # Indices of species with a high enough range to be considered as pv species. + _Y_flamelets:list[np.ndarray[float]] = None # Flamelet mass fraction data __additional_variables:list[str] = [] # Additional variable names to consider in the definition of the progress vector. _idx_additional_vars:list[int] = [] # Indices of additional variables. @@ -66,7 +66,7 @@ class PVOptimizer: _population_size:int # Genetic algorithm population size. _convergence = None # Convergence of optimization process. - _min_fitness = 1.0 # Current minimum fitness value. + _min_fitness:float = 1.0 # Current minimum fitness value. _n_workers:int=1 # Number of CPUs used to compute the population merit in parallel. @@ -82,7 +82,8 @@ class PVOptimizer: _species_bounds_set:list[str] = [] _species_custom_lb:list[float] = [] _species_custom_ub:list[float] = [] - + _bounds:Bounds = None + _output_dir:str = None def __init__(self, Config:Config_FGM): @@ -92,9 +93,13 @@ def __init__(self, Config:Config_FGM): """ self._Config = Config - print("Loading flameletAI configuration with name " + self._Config.GetConfigName()) - self._output_dir = self._Config.GetOutputDir() + self.__setDefaultBounds() + + self.SetAdditionalProgressVariables([]) + return + + def __setDefaultBounds(self): for sp in self._Config.GetFuelDefinition(): self.SetSpeciesBounds(sp, ub=0.0) for sp in self._Config.GetOxidizerDefinition(): @@ -106,14 +111,135 @@ def __init__(self, Config:Config_FGM): T_u_bounds = self._Config.GetUnbTempBounds() self.__Tu_max = T_u_bounds[1] self.__Tu_min = T_u_bounds[0] + return + + def OptimizePV(self): + """Run the progress variable species selection and weights optimization process.""" - if not os.path.isdir(self._Config.GetOutputDir()+"/PV_Optimization"): - os.mkdir(self._Config.GetOutputDir()+"/PV_Optimization") - self._output_dir = self._Config.GetOutputDir()+"/PV_Optimization/" + # Load data from flamelet manifold for progress variable computation. + self._collectFlameletData() - self.SetAdditionalProgressVariables([]) + print("Initiating Progress Variable Optimization") + print("Relevant species in definition: " + ", ".join(s for s in self._pv_definition_optim)) + if any(self.__additional_variables): + print("Additional variables in progress vector: " + ", ".join(v for v in self.__additional_variables)) + + + # Initiate progress variable optimization. + self._runOptimizer() + + self._displayAndSaveResults() + return + + def _collectFlameletData(self): + """Load flamelet manifold data from storage. + """ + + self.__loadFlameletData() + + # Determine which species are most relevant for PV definition. + self.__SelectRelevantSpecies() + + # Generate monotonic progress and mass fraction incement vectors. + self._FilterFlameletData() return + def _runOptimizer(self): + """Initiate progress variable optimization process. + """ + + self.__prepareConvergenceHistory() + + self.__setDefaultOptimizerOptions() + + self.__prepareBounds() + + result = self.__optimize() + + self.__postProcessOptimization(result) + return + + + def __prepareConvergenceHistory(self): + self.__prepareOutputDir() + self._convergence = [] + historyFileName = "%s_PV_convergence_history.csv" % self._Config.GetConfigName() + self._convergence_history_filename = os.sep.join((self._output_dir, historyFileName)) + with open(self._convergence_history_filename, "w") as fid: + fid.write("y value," + ",".join("alpha-"+Sp for Sp in self._pv_definition_optim) + "\n") + return + + def __setDefaultOptimizerOptions(self): + if not self.__custom_population_set: + self._population_size = 20 * len(self._pv_definition_optim) + + if not self.__custom_generation_set: + self._N_generations = 5 * self._population_size + return + + def __prepareBounds(self): + nVar = len(self._pv_definition_optim) + lb = -1*np.ones(nVar) + ub = 1*np.ones(nVar) + + # Implement user-defined bounds if specified. + for isp, sp in enumerate(self._species_bounds_set): + try: + idx = self._pv_definition_optim.index(sp) + lb[idx] = self._species_custom_lb[isp] + ub[idx] = self._species_custom_ub[isp] + except: + pass + + self._bounds = Bounds(lb=lb, ub=ub) + return + + def __optimize(self): + + self._current_generation = 0 + intermediateResult = self.__optimizeDifferentialEvolution() + + # Initiate simplex search algorithm. + finalResult = self.__optimizeSimplex(intermediateResult) + + return finalResult + + + def __postProcessOptimization(self,optimizationResult): + # Post-processing for best solution. + self._Optimization_Callback(optimizationResult.x) + + # Check if optimized progress variable is monotonic. + self.CheckMonotonicity() + + print("Progress variable definition upon completion:") + print("".join("%+.4e %s" % (self._pv_weights_optim[i], self._pv_definition_optim[i]) for i in range(len(self._pv_weights_optim)))) + + # Scale optimized progress variable weights for normalization sake. + self._scaleProgressVariable() + return + + def _displayAndSaveResults(self): + # Visualize weights and save convergence trend. + self.VisualizeWeights(self._pv_weights_optim, self._min_fitness) + + # Display optimized progress variable definition. + print("Optimized progress variable:") + print("[" + ",".join("\"" + pv + "\"" for pv in self._pv_definition_optim) + "]") + print("[" + ",".join("%+.16e" % (pv) for pv in self._pv_weights_optim) + "]") + pv_species_file = os.sep.join((self._output_dir, self._Config.GetConfigName()+ "_PV_Def_optim.npy")) + pv_weights_file = os.sep.join((self._output_dir, self._Config.GetConfigName()+ "_Weights_optim.npy")) + + np.save(pv_species_file, self._pv_definition_optim, allow_pickle=True) + np.save(pv_weights_file, self._pv_weights_optim, allow_pickle=True) + return + + def __prepareOutputDir(self): + self._output_dir = os.sep.join((self._Config.GetOutputDir(), "PV_Optimization")) + if not os.path.isdir(self._output_dir): + os.mkdir(self._output_dir) + return + def SetOutputDir(self, output_dir:str): """Specify custom directory where to store progress variable optimization history. @@ -121,10 +247,7 @@ def SetOutputDir(self, output_dir:str): :type output_dir: str :raises Exception: if specified directory is not present or inaccessible. """ - if not os.path.isdir(output_dir): - raise Exception("Specified output directory is inaccessible on current hardware.") - - self._output_dir = output_dir + self._Config.SetOutputDir(output_dir) return def SetMixtureBounds(self, phi_min:float=0.0, phi_max:float=1e32): @@ -198,33 +321,6 @@ def SetSpeciesBounds(self, sp_name:str, lb:float=-1,ub:float=1): self._species_custom_ub.append(ub) return - def OptimizePV(self): - """Run the progress variable species selection and weights optimization process.""" - - # Load data from flamelet manifold for progress variable computation. - self._CollectFlameletData() - print("Initiating Progress Variable Optimization") - print("Relevant species in definition: " + ", ".join(s for s in self._pv_definition_optim)) - if any(self.__additional_variables): - print("Additional variables in progress vector: " + ", ".join(v for v in self.__additional_variables)) - - self._current_generation = 0 - # Initiate progress variable optimization. - self.RunOptimizer() - - # Scale optimized progress variable weights for normalization sake. - self.ScalePV() - - # Visualize weights and save convergence trend. - self.VisualizeWeights(self._pv_weights_optim, self._min_fitness) - - # Display optimized progress variable definition. - print("Optimized progress variable:") - print("[" + ",".join("\"" + pv + "\"" for pv in self._pv_definition_optim) + "]") - print("[" + ",".join("%+.16e" % (pv) for pv in self._pv_weights_optim) + "]") - np.save(self._output_dir + "/" + self._Config.GetConfigName() + "_PV_Def_optim.npy", self._pv_definition_optim, allow_pickle=True) - np.save(self._output_dir + "/" + self._Config.GetConfigName() + "_Weights_optim.npy", self._pv_weights_optim, allow_pickle=True) - return def CheckMonotonicity(self): monotonicity_full = LinearConstraint(self._delta_Y_flamelets, lb=0.0,keep_feasible=True) @@ -236,20 +332,7 @@ def CheckMonotonicity(self): print("PV definition is not monotonic!") return - def _CollectFlameletData(self): - """Load flamelet manifold data from storage. - """ - - # Collect flamelet data between specified Tu and phi bounds. - self.__FilterFlamelets() - - # Determine which species are most relevant for PV definition. - self.__SelectRelevantSpecies() - - # Generate monotonic progress and mass fraction incement vectors. - self._FilterFlameletData() - return - + def VisualizeWeights(self, pv_weights_input:np.array, fitness_val:float): """Visualize progress variable weights via bar chart. @@ -268,7 +351,9 @@ def VisualizeWeights(self, pv_weights_input:np.array, fitness_val:float): ax.set_ylabel(r"Progress Variable Weight", fontsize=20) ax.set_title(r"Fitness value: %+.3e" % fitness_val, fontsize=20) ax.grid(zorder=0) - fig.savefig(self._output_dir + "/Weights_Visualization_"+self._Config.GetConfigName() + ".pdf", format='pdf', bbox_inches='tight') + figFileName ="Weights_Visualization_%s.pdf" % self._Config.GetConfigName() + figFilePath = os.sep.join((self._output_dir, figFileName)) + fig.savefig(figFilePath, format='pdf', bbox_inches='tight') plt.close(fig) return @@ -284,7 +369,9 @@ def PlotConvergence(self): ax.grid() ax.tick_params(which='both', labelsize=18) ax.set_yscale('log') - fig.savefig(self._output_dir+"/PV_Optimization_History_"+self._Config.GetConfigName()+".pdf", format='pdf', bbox_inches='tight') + figFileName = "PV_Optimization_History_%s.pdf" % self._Config.GetConfigName() + figFilePath = os.sep.join((self._output_dir, figFileName)) + fig.savefig(figFilePath, format='pdf', bbox_inches='tight') plt.close(fig) return @@ -298,22 +385,15 @@ def penalty_function(self, x:np.array): :return: maximum, absolute derivative (finite-differences) of the progress vector w.r.t. the progress variable increment. :rtype: float """ - pv_w = x / np.linalg.norm(x) - pv_term = np.dot(self._delta_Y_flamelets, pv_w) - y_term = self._progress_vector[:,0] - fac = y_term / pv_term - abs_fac = np.abs(fac) - - # Varience function: - #avg_fac = np.average(abs_fac) - #fac_variance = np.average(np.power(abs_fac - avg_fac, 2)) - #result = fac_variance + np.sum(np.power(fac[pv_term < 0.0],2)) - - # Average function: - #result = avg_fac + np.sum(np.power(fac[pv_term < 0.0],2)) - - # Max grad: - result = np.max(abs_fac) + np.sum(np.power(fac[pv_term < 0.0],2)) + normalized_pv_weights = x / np.linalg.norm(x) + increment_in_progress_variable = np.dot(self._delta_Y_flamelets, normalized_pv_weights) + cost_function_values = self._progress_vector[:,0] / increment_in_progress_variable + cost_function = np.max(np.abs(cost_function_values)) + + nonmonotonic_instances = increment_in_progress_variable < 0.0 + penalty_term = np.sum(np.power(cost_function_values[nonmonotonic_instances], 2)) + + result = cost_function + penalty_term return result def monotonicity_penalty(self, x): @@ -334,7 +414,7 @@ def _Optimization_Callback(self, x:np.array,convergence:bool=False): # Normalize and scale pv weights at equivalence ratio of 1.0. pv_weights = x / np.linalg.norm(x) self._pv_weights_optim = pv_weights - self.ScalePV() + self._scaleProgressVariable() # Compute penalty function of current best solution. y = self.penalty_function(x) @@ -350,12 +430,13 @@ def _Optimization_Callback(self, x:np.array,convergence:bool=False): print(("%i,%+.3e," % (self._current_generation, y)) + ",".join(("%+.4e" % w) for w in self._pv_weights_optim)) self.PlotConvergence() - # Plot relevant species trends along progress variable. - #self.PlotPV(x) # Save current best progress variable definition. - np.save(self._output_dir + "/" + self._Config.GetConfigName() + "_PV_Def_optim.npy", self._pv_definition_optim, allow_pickle=True) - np.save(self._output_dir + "/" + self._Config.GetConfigName() + "_Weights_optim.npy", self._pv_weights_optim, allow_pickle=True) + pvSpeciesFileName = "%s_PV_Def_optim.npy" % self._Config.GetConfigName() + pvWeightsFileName = "%s_Weights_optim.npy" % self._Config.GetConfigName() + + np.save(os.sep.join((self._output_dir, pvSpeciesFileName)), self._pv_definition_optim, allow_pickle=True) + np.save(os.sep.join((self._output_dir, pvWeightsFileName)), self._pv_weights_optim, allow_pickle=True) self._current_generation += 1 return @@ -384,7 +465,8 @@ def SetPopulationSize(self, popsize:int): raise Exception("Population size should be higher than one.") self.__custom_population_set = True self._population_size = popsize - + return + def SetCurveStepThreshold(self, val_tol:float=1e-4): """Set the threshold value for monotonizing flamelet data. @@ -413,37 +495,8 @@ def ConstraintFunction(self, x): pv_term = np.dot(self._delta_Y_flamelets, pv_w) return min(pv_term) - def RunOptimizer(self): - """Initiate progress variable optimization process. - """ - - # Generate upper and lower bounds. - nVar = len(self._pv_definition_optim) - lb = -1*np.ones(nVar) - ub = 1*np.ones(nVar) - - # Implement user-defined bounds if specified. - for isp, sp in enumerate(self._species_bounds_set): - try: - idx = self._pv_definition_optim.index(sp) - lb[idx] = self._species_custom_lb[isp] - ub[idx] = self._species_custom_ub[isp] - except: - pass - - self._Config.gas.set_equivalence_ratio(1.0, self._Config.GetFuelString(), self._Config.GetOxidizerString()) - self._Config.gas.TP = self._Config.GetUnbTempBounds()[0], DefaultSettings_FGM.pressure - self.__Y_stoch_unb = self._Config.gas.Y - self._Config.gas.equilibrate("TP") - self.__Y_stoch_b = self._Config.gas.Y - - bounds = Bounds(lb=lb, ub=ub) - # Generate convergence output file. - self._convergence = [] - self._convergence_history_filename = self._output_dir + "/" + self._Config.GetConfigName() + "_PV_convergence_history.csv" - with open(self._convergence_history_filename, "w") as fid: - fid.write("y value," + ",".join("alpha-"+Sp for Sp in self._pv_definition_optim) + "\n") - + + def __optimizeDifferentialEvolution(self): # Determine update strategy based on whether parallel processing is used. if self._n_workers > 1: update_strategy = "deferred" @@ -456,31 +509,35 @@ def RunOptimizer(self): callback=self._Optimization_Callback,\ maxiter=self._N_generations,\ popsize=self._population_size,\ - bounds=bounds,\ + bounds=self._bounds,\ workers=self._n_workers,\ updating=update_strategy,\ strategy='best1exp',\ seed=1,\ tol=1e-3) - - # Initiate simplex search algorithm. + return result + + def __optimizeSimplex(self, intermediateResult): result = minimize(self.penalty_function, \ - result.x, \ + intermediateResult.x, \ method='Nelder-Mead', \ - bounds=bounds,\ + bounds=self._bounds,\ callback=self._Optimization_Callback) - - # Post-processing for best solution. - self._Optimization_Callback(result.x) - - # Check if optimized progress variable is monotonic. - self.CheckMonotonicity() - - print("Progress variable definition upon completion:") - print("".join("%+.4e %s" % (self._pv_weights_optim[i], self._pv_definition_optim[i]) for i in range(len(self._pv_weights_optim)))) + return result + + + + def __prepareConvergenceHistory(self): + self.__prepareOutputDir() + self._convergence = [] + historyFileName = "%s_PV_convergence_history.csv" % self._Config.GetConfigName() + self._convergence_history_filename = os.sep.join((self._output_dir, historyFileName)) + with open(self._convergence_history_filename, "w") as fid: + fid.write("y value," + ",".join("alpha-"+Sp for Sp in self._pv_definition_optim) + "\n") return - - def ScalePV(self): + + + def _scaleProgressVariable(self): """Scale progress variable weights based on stochiometric conditions. """ @@ -535,52 +592,74 @@ def GetOptimizedSpecies(self): return self._pv_definition_optim - def __FilterFlamelets(self): - flamelet_dir = self._Config.GetOutputDir() - - # Only adiabatic free-flame data and burner-stabilized flame data are considered in progress variable optimization. - freeflame_subdirs = os.listdir(flamelet_dir + "/freeflame_data/") - - # First step is to size the data array containing the species mass fraction increments throughout each flamelet. - reaction_zone_length = 0.15 + def __loadFlameletData(self): + flameletTypes = self._Config.getFlameletTypes() self.__valid_filepathnames = [] - j_flamelet = 0 - if self._Config.GenerateFreeFlames(): - for phi in freeflame_subdirs: - val_phi = float(phi.split('_')[1]) - if (val_phi >= self.__phi_min) and (val_phi <= self.__phi_max): - flamelets = os.listdir(flamelet_dir + "/freeflame_data/" + phi) - for f in flamelets: - Tu = float(f.split("_")[2][2:-4]) - if (Tu >= self.__Tu_min) and (Tu <= self.__Tu_max): - self.__valid_filepathnames.append(flamelet_dir + "/freeflame_data/"+ phi + "/" + f) - j_flamelet += 1 - - if self._Config.GenerateBurnerFlames(): - freeflame_subdirs = os.listdir(flamelet_dir + "/burnerflame_data/") - for phi in freeflame_subdirs: - val_phi = float(phi.split('_')[1]) - if (val_phi >= self.__phi_min) and (val_phi <= self.__phi_max): - flamelets = os.listdir(flamelet_dir + "/burnerflame_data/" + phi) - for f in flamelets: - self.__valid_filepathnames.append(flamelet_dir + "/burnerflame_data/"+ phi + "/" + f) - j_flamelet += 1 - - with open(self.__valid_filepathnames[0],'r') as fid: - self.__flamelet_variables = fid.readline().strip().split(',') - - NFlamelets = len(self.__valid_filepathnames) - valid_filepathnames_new = [f for f in self.__valid_filepathnames] - print("Reading flamelet data...") - for f in tqdm(self.__valid_filepathnames): - data_flamelet = np.loadtxt(f,delimiter=',',skiprows=1) - max_flamewidth = data_flamelet[-1, self.__flamelet_variables.index("Distance")] - if max_flamewidth > reaction_zone_length: - valid_filepathnames_new.remove(f) - NFlamelets -= 1 - self.__valid_filepathnames = [f for f in valid_filepathnames_new] + self._Y_flamelets = [] + self.__AddedD_flamelets = [] + jFlamelet=0 + print("Reading flamelet solutions...") + for flameletType in flameletTypes: + flameletSolver:FlameletSolver_Cantera = FlameletSolverDict[flameletType](self._Config) + if flameletSolver.isPremixed() and not flameletSolver.isScalar(): + storageFolder = os.sep.join((self._Config.GetOutputDir(), flameletSolver.getFlameletFolder())) + mixtures = os.listdir(storageFolder) + for phi in mixtures: + flameletsFolder = os.sep.join((storageFolder, phi)) + flameletFilesForMixture = os.listdir(flameletsFolder) + self._Y_flamelets += [None] * len(flameletFilesForMixture) + self.__AddedD_flamelets += [None] * len(flameletFilesForMixture) + + for flameletFile in flameletFilesForMixture: + flameletFilePath = os.sep.join((flameletsFolder, flameletFile)) + flameletSolver.loadSolution(flameletFilePath) + if self.__flameletIsWithinBounds(flameletSolver) and self.__domainIsNotTooLong(flameletSolver): + self.__valid_filepathnames.append(flameletFilePath) + self._Y_flamelets[jFlamelet] = flameletSolver.getMassFractions() + self.__AddedD_flamelets[jFlamelet] = self.__retrieveAdditionalData(flameletSolver) + jFlamelet += 1 + print("Done") + self._Y_flamelets = [y for y in self._Y_flamelets if y is not None ] + self.__AddedD_flamelets = [x for x in self.__AddedD_flamelets if x is not None] + nValidFlamelets = len(self._Y_flamelets) + if nValidFlamelets == 0: + raise Exception("No premixed flamelet solutions within limits were identified") + return + def __retrieveAdditionalData(self, flameletSolution:FlameletSolver_Cantera): + thermochemicalData = flameletSolution.getThermoChemicalData() + additionalData = pd.DataFrame() + _, beta_h1, beta_h2, beta_Z = self._Config.ComputeBetaTerms(list(thermochemicalData.keys()), thermochemicalData.values) + for var in self.__additional_variables: + if var == FGMVars.Beta_Enth_Thermal.name: + additionalData[var] = beta_h1 + elif var == FGMVars.Beta_Enth.name: + additionalData[var] = beta_h2 + elif var == FGMVars.Beta_MixFrac.name: + additionalData[var] = beta_Z + else: + additionalData[var] = thermochemicalData[var] + return additionalData + + def __flameletFileContainsAdditionalVariables(self, varnames:list[str]): + for var in self.__additional_variables: + if var not in varnames: + raise Exception("%s was not found in flamelet data" % var) return + + def __flameletIsWithinBounds(self, flameletSolver:FlameletSolver_Cantera): + mixtureStatus = flameletSolver.getMixtureStatus() + reactantTemperature = flameletSolver.getReactantTemperature() + return (reactantTemperature >= self.__Tu_min) and (reactantTemperature <= self.__Tu_max) \ + and (mixtureStatus >= self.__phi_min) and (mixtureStatus <= self.__phi_max) \ + and flameletSolver.isPremixed() + + def __domainIsNotTooLong(self, flameletSolver:FlameletSolver_Cantera): + solutionData = flameletSolver.getThermoChemicalData() + grid = solutionData[FGMVars.Distance.name] + grid_lengh = max(grid) - min(grid) + return grid_lengh < 0.15 + def __SelectRelevantSpecies(self): """Determine species which contribute most to the progress vector. @@ -588,74 +667,40 @@ def __SelectRelevantSpecies(self): :raises Exception: if any of the user-defined, additional variables are not present in flamelet data. """ - # Check if additional variables are present in flamelet data. - iX_Y = [] - species_relevant = [] - vars_not_in_data = [] - for var in self.__additional_variables: - if ("Beta" not in var) and (var not in self.__flamelet_variables): - vars_not_in_data.append(var) - if any(vars_not_in_data): - raise Exception("Additional progress variables not in data set: " + ", ".join(var for var in vars_not_in_data)) - - #self._idx_additional_vars = [self.__flamelet_variables.index(v) for v in self.__additional_variables] - - # Find relevant species, nitrogen is excluded. - for iVar, var in enumerate(self.__flamelet_variables): - if var[:2] == "Y-": - specie = var[2:] - if (specie != "N2"): - iX_Y.append(iVar) - species_relevant.append(var) - - minY, maxY = 1000*np.ones(len(iX_Y)), -1000*np.ones(len(iX_Y)) - - self._Y_flamelets = [None] * len(self.__valid_filepathnames) - self.__AddedD_flamelets = [None] * len(self.__valid_filepathnames) + speciesMassFractionRange = self.__calculateMassFractionRanges() - # Determine range of species mass fraction between flamelet solutions. - iFlamelet = 0 - for iFlamelet, flamelet_file in enumerate(self.__valid_filepathnames): - D = np.loadtxt(flamelet_file,delimiter=',',skiprows=1) + reactingSpecies = self.__removeInertSpecies(speciesMassFractionRange) - Y_relevant = D[:, iX_Y] - self._Y_flamelets[iFlamelet] = Y_relevant + self._pv_definition_optim = self.__filterSpecies(reactingSpecies) - if any(self.__additional_variables): - _, beta_h1, beta_h2, beta_z = self._Config.ComputeBetaTerms(self.__flamelet_variables, D) - addedD_flamelet = np.zeros([np.shape(D)[0], len(self.__additional_variables)]) - for iVar, var in enumerate(self.__additional_variables): - if var == FGMVars.Beta_Enth_Thermal.name: - addedD_flamelet[:, iVar] = beta_h1 - elif var == FGMVars.Beta_Enth.name: - addedD_flamelet[:, iVar] = beta_h2 - elif var == FGMVars.Beta_MixFrac.name: - addedD_flamelet[:, iVar] = beta_z - else: - addedD_flamelet[:, iVar] = D[:, self.__flamelet_variables.index(var)] - - #if any(self._idx_additional_vars): - self.__AddedD_flamelets[iFlamelet] = addedD_flamelet#D[:, self._idx_additional_vars] - - minY_flamelet, maxY_flamelet = np.min(Y_relevant, 0), np.max(Y_relevant, 0) - for iSp in range(len(iX_Y)): - minY[iSp] = min([minY_flamelet[iSp], minY[iSp]]) - maxY[iSp] = max([maxY_flamelet[iSp], maxY[iSp]]) - range_Y = maxY - minY - - # Filter species based on whether the mass fraction range exceeds threshold. - iY_sig = np.argwhere(range_Y > self.__SpeciesRangeTolerance)[:,0] - - self._idx_relevant_species = iY_sig - self._pv_definition_optim = [s[2:] for s in [species_relevant[i] for i in iY_sig]] - - if not self.__custom_population_set: - self._population_size = 20 * len(self._pv_definition_optim) - - if not self.__custom_generation_set: - self._N_generations = 5 * self._population_size return + def __calculateMassFractionRanges(self): + YMin = pd.DataFrame() + YMax = pd.DataFrame() + for speciesName in self._Y_flamelets[0].keys(): + YMin[speciesName] = [1.0] + YMax[speciesName] = [0.0] + for flameletMassFraction in self._Y_flamelets: + for sp in YMin.keys(): + YMin[sp] = min(YMin[sp][0], np.min(flameletMassFraction[sp])) + YMax[sp] = max(YMax[sp][0], np.max(flameletMassFraction[sp])) + + massFractionRange = YMax - YMin + return massFractionRange + + def __removeInertSpecies(self, massFractionRange:pd.DataFrame): + filteredRange = massFractionRange.copy() + inert_species = ["N2","AR","HE"] + for sp in inert_species: + if sp in filteredRange.keys(): + filteredRange = filteredRange.drop(sp, axis=1) + return filteredRange + + def __filterSpecies(self, reactingSpecies:pd.DataFrame): + significantSpecies = reactingSpecies > self.__SpeciesRangeTolerance + return list(significantSpecies.keys()) + def _FilterFlameletData(self): """Generate monotonic species mass fraction increment vector and progress vector. """ @@ -674,7 +719,7 @@ def _FilterFlameletData(self): if any(idx_mon): progress_vector[iFlamelet] = pv_famelet deltaY_arrays[iFlamelet] = deltaY_flamelet - Y_arrays[iFlamelet] = self._Y_flamelets[iFlamelet][idx_mon,:] + Y_arrays[iFlamelet] = self._Y_flamelets[iFlamelet].values[idx_mon,:] deltaY_arrays = [x for x in deltaY_arrays if x is not None] progress_vector = [x for x in progress_vector if x is not None] @@ -685,7 +730,7 @@ def _FilterFlameletData(self): self._Y_flamelets_filtered = np.vstack(tuple(b for b in Y_arrays)) return - def GetFlameletProgressVector(self, Y_flamelet, otherdata=None): + def GetFlameletProgressVector(self, Y_flamelet:pd.DataFrame, additionalData:pd.DataFrame=None): """Retrieve the progress vector for a given set of monotonic flamelet data. :param Y_flamelet: monotonic flamelet mass fraction data @@ -695,8 +740,13 @@ def GetFlameletProgressVector(self, Y_flamelet, otherdata=None): :return: _description_ :rtype: _type_ """ - Y_filtered = Y_flamelet[:, self._idx_relevant_species] - + Y_filtered = Y_flamelet[self._pv_definition_optim].values + includeAdditionalData = additionalData is not None + + if includeAdditionalData: + otherdata = additionalData.values + else: + otherdata = None # Generate monotonic mass fraction increment vector for the current flamelet. idx_mon = self._MakeMonotonic(Y_filtered, otherdata) if any(idx_mon): @@ -707,7 +757,7 @@ def GetFlameletProgressVector(self, Y_flamelet, otherdata=None): delta_Y_norm = delta_Y_mon # Add additional data as progress vector components if defined. - if any(self.__additional_variables): + if includeAdditionalData: range_otherdata = np.max(otherdata,axis=0) - np.min(otherdata,axis=0) + 1e-32 otherdata_mon = otherdata[idx_mon, :] delta_otherdata_mon = otherdata_mon[1:, :] - otherdata_mon[:-1,:] @@ -764,6 +814,11 @@ def _MakeMonotonic(self, Y_flamelet:np.ndarray, AdditionalData:np.ndarray=None): I[1:k-1] = False return I + def updateProgressVariableInConfig(self): + self._Config.SetProgressVariableDefinition(self._pv_definition_optim, self._pv_weights_optim) + self._Config.SaveConfig() + return + class PVOptimizer_Niu(PVOptimizer): def __init__(self, Config:Config_FGM): super().__init__(Config) @@ -779,7 +834,7 @@ def _FilterFlameletData(self): for iFlamelet in tqdm(range(NFlamelets)): # Extract species mass fraction and additional data. - Y_filtered = self._Y_flamelets[iFlamelet][:, self._idx_relevant_species] + Y_filtered = self._Y_flamelets[iFlamelet].values delta_Y = Y_filtered[1:, :] - Y_filtered[:-1, :] @@ -816,7 +871,7 @@ def _Optimization_Callback(self, x:np.array,convergence:bool=False): # Normalize and scale pv weights at equivalence ratio of 1.0. pv_weights = x[1:] / np.linalg.norm(x[1:]) self._pv_weights_optim = pv_weights - self.ScalePV() + self._scaleProgressVariable() # Compute penalty function of current best solution. y = self.penalty_function(x) @@ -863,7 +918,7 @@ def VisualizeWeights(self, pv_weights_input:np.array, fitness_val:float): plt.close(fig) return - def RunOptimizer(self): + def _runOptimizer(self): """Initiate progress variable optimization process. """ @@ -931,17 +986,17 @@ def OptimizePV(self): """Run the progress variable species selection and weights optimization process.""" # Load data from flamelet manifold for progress variable computation. - self._CollectFlameletData() + self._collectFlameletData() print("Initiating Progress Variable Optimization") print("Relevant species in definition: " + ", ".join(s for s in self._pv_definition_optim)) self._current_generation = 0 # Initiate progress variable optimization. - self.RunOptimizer() + self._runOptimizer() # Scale optimized progress variable weights for normalization sake. - self.ScalePV() + self._scaleProgressVariable() # Visualize weights and save convergence trend. self.VisualizeWeights(self._pv_weights_optim, self._min_fitness) @@ -958,7 +1013,7 @@ class PVOptimizer_PCA(PVOptimizer): def __init__(self, Config:Config_FGM): super().__init__(Config) return - def RunOptimizer(self): + def _runOptimizer(self): """Initiate progress variable optimization process. """ @@ -973,7 +1028,7 @@ def RunOptimizer(self): self._pv_weights_optim = pca_transformer.components_[0] # Scale weights for stochiometry - self.ScalePV() + self._scaleProgressVariable() self.CheckMonotonicity() print("Progress variable definition upon completion:") diff --git a/Data_Processing/collectFlameletData.py b/Data_Processing/collectFlameletData.py index fda7411..81e93fa 100644 --- a/Data_Processing/collectFlameletData.py +++ b/Data_Processing/collectFlameletData.py @@ -26,18 +26,20 @@ #=============================================================================================# import numpy as np -from os import path, listdir -import csv +from copy import copy +import pandas as pd from tqdm import tqdm np.random.seed(0) from random import sample import os import matplotlib.pyplot as plt +from collections.abc import Callable prop_cycle = plt.rcParams["axes.prop_cycle"] colors = prop_cycle.by_key()['color'] from Common.DataDrivenConfig import Config_FGM from Common.Properties import DefaultSettings_FGM, FGMVars, FGMPlotSymbols +from Data_Generation.FlameletSolvers import FlameletSolverDict, FlameletSolver_Cantera class FlameletConcatenator: """Read, regularize, and concatenate flamelet data for MLP training or LUT generation. @@ -45,22 +47,21 @@ class FlameletConcatenator: """ __Config:Config_FGM = None # FlameletAI configuration for current workflow. + __nFlamelets:int = 0 + __nFlameletDataPoints:int = 0 + __Np_per_flamelet:int = 2**DefaultSettings_FGM.batch_size_exponent # Number of data points to extract per flamelet. __Np_equilibrium:int = 1 # Number of rows to read from each equilibrium file (1 = only the cold boundary point). __custom_resolution:bool = False # Overwrite average number of data points per flamelet with a specified value. __mfrac_skip:int = 1 # Number of mixture status folder to skip while concatenating flamelet data. + __flameletSolutionIndex:int = 0 __ignore_mixture_bounds:bool = False __mix_status_max:float = DefaultSettings_FGM.eq_ratio_min # Minimum mixture status value above which to collect flamelet data. __mix_status_min:float = DefaultSettings_FGM.eq_ratio_max # Maximum mixture status value below which to collect flamelet data. - __f_train:float = DefaultSettings_FGM.train_fraction # Fraction of the flamelet data used for training. - __f_test:float = DefaultSettings_FGM.test_fraction # Fraction of the flamelet data used for testing. - - __output_file_header:str = DefaultSettings_FGM.output_file_header # File header for the concatenated flamelet data file. __boundary_file_header:str = DefaultSettings_FGM.boundary_file_header - __flameletdata_dir:str = "./" # Directory from which to read flamelet data. __controlling_variables:list[str] = DefaultSettings_FGM.controlling_variables __N_control_vars:int = len(DefaultSettings_FGM.controlling_variables) @@ -106,12 +107,6 @@ class FlameletConcatenator: __CV_flamelet_data:np.ndarray = None # Flamelet controlling variables - __include_freeflames = True # Read adiabatic flamelets. - __include_burnerflames = True # Read burner-stabilized flamelets. - __include_equilibrium = True # Read chemical equilibrium data. - __include_counterflame = False - __include_fuzzy = False - __write_LUT_data:bool = False # Apply source term and equilibrium data corrections for table data preparations. __verbose:int=1 @@ -125,28 +120,21 @@ def __init__(self, Config:Config_FGM,verbose_level:int=1): self.__verbose = verbose_level if self.__verbose >0: print("Loading flameletAI configuration " + Config.GetConfigName()) - self.__Config = Config + self.__Config = copy(Config) self.__SynchronizeSettings() return def __SynchronizeSettings(self): - # Load settins from configuration: - self.__include_freeflames = self.__Config.GenerateFreeFlames() - self.__include_burnerflames = self.__Config.GenerateBurnerFlames() - self.__include_equilibrium = self.__Config.GenerateEquilibrium() - self.__include_counterflame = self.__Config.GenerateCounterFlames() - self.__Np_per_flamelet = self.__Config.GetNpConcatenation() + if self.__Np_per_flamelet is not None: + self.__custom_resolution = True + [self.__mix_status_min, self.__mix_status_max] = self.__Config.GetMixtureBounds() - self.__f_train = self.__Config.GetTrainFraction() - self.__f_test = self.__Config.GetTestFraction() self.SetAuxilarySpecies(self.__Config.GetPassiveSpecies()) self.SetLookUpVars(self.__Config.GetLookUpVariables()) - self.__flameletdata_dir = self.__Config.GetOutputDir() - self.__output_file_header = self.__Config.GetConcatenationFileHeader() self.__controlling_variables = [] for c in self.__Config.GetControllingVariables(): self.__controlling_variables.append(c) @@ -154,6 +142,217 @@ def __SynchronizeSettings(self): return + def ConcatenateFlameletData(self): + """Read flamelets and concatenate relevant flamelet data in the appropriate resolution. + """ + + self.__SizeDataArrays() + + self.__extractFlameletData() + + self.__WriteOutputFiles() + return + + def CollectBoundaryData(self): + self.IgnoreMixtureBounds(True) + self.__Config.setFlameletTypes(["EQUILIBRIUM"]) + self.__Config.SetConcatenationFileHeader(self.__boundary_file_header) + self.ConcatenateFlameletData() + return + + def __SizeDataArrays(self): + """Size the output data arrays according to the number of flamelets and manifold resolution. + """ + + self.__printMsg("Counting number of flamelet solutions...") + self.__countNumberofFlameletDataPoints() + self.__printMsg("Done.") + + if not self.__custom_resolution: + self.__Np_per_flamelet = int(self.__nFlameletDataPoints / self.__nFlamelets) + + self.__printMsg("Number of data-points per flamelet: %i " % self.__Np_per_flamelet) + + self.__CV_flamelet_data = np.zeros([self.__nFlamelets * self.__Np_per_flamelet, self.__N_control_vars]) + self.__TD_flamelet_data = np.zeros([self.__nFlamelets * self.__Np_per_flamelet, len(self.__TD_train_vars)]) + if self.__Config.PreferentialDiffusion(): + self.__PD_flamelet_data = np.zeros([self.__nFlamelets * self.__Np_per_flamelet, len(self.__PD_train_vars)]) + self.__Sources_flamelet_data = np.zeros([self.__nFlamelets * self.__Np_per_flamelet, 1 + 4 * len(self.__Species_in_FGM)]) + self.__LookUp_flamelet_data = np.zeros([self.__nFlamelets * self.__Np_per_flamelet, len(self.__LookUp_vars)]) + + return + + def __countNumberofFlameletDataPoints(self): + self.__nFlameletDataPoints = 0 + self.__nFlamelets = 0 + self.__loopOverFlamelets(self.__incrementNumberOfFlameletData) + return + + def __loopOverFlamelets(self, taskPerFlamelet:Callable): + flameletTypes = self.__Config.getFlameletTypes() + for flameletType in flameletTypes: + flameletSolver:FlameletSolver_Cantera = FlameletSolverDict[flameletType](self.__Config) + storageFolder = os.sep.join((self.__Config.GetOutputDir(), flameletSolver.getFlameletFolder())) + mixtures = os.listdir(storageFolder) + mixtures.sort() + self.__printMsg("Processing %s data..." % flameletSolver.getFlameletType()) + for phi in mixtures[::self.__mfrac_skip]: + flameletsFolder = os.sep.join((storageFolder, phi)) + flameletFilesForMixture = os.listdir(flameletsFolder) + flameletFilesForMixture.sort() + for flameletFile in flameletFilesForMixture: + flameletFilePath = os.sep.join((flameletsFolder, flameletFile)) + flameletSolver.loadSolution(flameletFilePath) + if self.__isWithinMixtureBounds(flameletSolver): + taskPerFlamelet(flameletSolver) + self.__printMsg("Done.") + return + + def __isWithinMixtureBounds(self, flameletSolver:FlameletSolver_Cantera): + if self.__ignore_mixture_bounds or not flameletSolver.isPremixed(): + return True + else: + mixture_status = flameletSolver.getMixtureStatus() + margin = 1e-2 + return (mixture_status-margin <= self.__mix_status_max) and (mixture_status+margin >= self.__mix_status_min) + + def __incrementNumberOfFlameletData(self, flameletSolver:FlameletSolver_Cantera): + thermochemical_solution = flameletSolver.getThermoChemicalData() + self.__nFlameletDataPoints += thermochemical_solution.shape[0] + self.__nFlamelets += 1 + return + + def __extractFlameletData(self): + self.__printMsg("Extracting thermochemical data from manifold...") + self.__flameletSolutionIndex = 0 + self.__loopOverFlamelets(self.__interpolateAlongFlamelet) + self.__printMsg("Done.") + return + + def __interpolateAlongFlamelet(self, flameletSolution:FlameletSolver_Cantera): + solutionData = self.__retrieveFlameletSolution(flameletSolution) + flameletIsBurning = True + if not flameletSolution.isScalar(): + T_flamelet = solutionData[FGMVars.Temperature.name] + if np.max(T_flamelet) < DefaultSettings_FGM.T_threshold: + flameletIsBurning = False + + if flameletIsBurning: + tracingVariable = self.__calculateTracingVariable(solutionData) + if self.__reactionProductsForLUT(flameletSolution): + flameletIsValid = True + else: + flameletIsValid = max(tracingVariable) > 0 + + if flameletIsValid: + CV_data = self.__retrieveControlVariables(solutionData) + TD_data = self.__retrieveThermoPhyiscalData(solutionData) + LookUp_data = self.__retrievePassiveLookUpData(solutionData) + Sources_data = self.__retrieveSourceTerms(solutionData) + + if flameletSolution.isScalar() or not flameletSolution.isPremixed(): + tracingVariable_query = np.linspace(0, 1.0, self.__Np_per_flamelet) + else: + tracingVariable_query = 0.5 - 0.5*np.cos(np.linspace(0, np.pi, self.__Np_per_flamelet)) + + CV_data_interpolated = self.__interpolateAlongTracingVariable(tracingVariable, tracingVariable_query, CV_data) + TD_data_interpolated = self.__interpolateAlongTracingVariable(tracingVariable, tracingVariable_query, TD_data) + LookUp_data_interpolated = self.__interpolateAlongTracingVariable(tracingVariable, tracingVariable_query, LookUp_data) + Sources_data_interpolated = self.__interpolateAlongTracingVariable(tracingVariable, tracingVariable_query, Sources_data) + + startIndex = self.__Np_per_flamelet*self.__flameletSolutionIndex + stopIndex = self.__Np_per_flamelet*(self.__flameletSolutionIndex+1) + self.__CV_flamelet_data[startIndex:stopIndex] = CV_data_interpolated + self.__TD_flamelet_data[startIndex:stopIndex] = TD_data_interpolated + self.__LookUp_flamelet_data[startIndex:stopIndex] = LookUp_data_interpolated + self.__Sources_flamelet_data[startIndex:stopIndex] = Sources_data_interpolated + if self.__Config.PreferentialDiffusion(): + PD_data = self.__retrievePreferentialDiffusionScalars(solutionData) + PD_data_interpolated = self.__interpolateAlongTracingVariable(tracingVariable, tracingVariable_query, PD_data) + self.__PD_flamelet_data[startIndex:stopIndex] = PD_data_interpolated + self.__flameletSolutionIndex += 1 + return + + def __retrieveFlameletSolution(self, flameletSolver:FlameletSolver_Cantera): + solutionData = flameletSolver.getThermoChemicalData() + + if self.__reactionProductsForLUT(flameletSolver): + solutionData = solutionData.iloc[:self.__Np_equilibrium,:] + + if not flameletSolver.isPremixed() and not self.__ignore_mixture_bounds: + solutionData = self.__clipNonPremixedFlameletToMixtureBounds(solutionData) + return solutionData + + def __clipNonPremixedFlameletToMixtureBounds(self, solutionData:pd.DataFrame): + if self.__Config.GetMixtureStatus(): + mixfrac_upper = self.__mix_status_max + mixfrac_lower = self.__mix_status_min + else: + phi_upper = self.__mix_status_max + phi_lower = self.__mix_status_min + self.__Config.gas.set_equivalence_ratio(phi_upper, self.__Config.GetFuelString(), self.__Config.GetOxidizerString()) + mixfrac_upper = self.__Config.gas.mixture_fraction(self.__Config.GetFuelString(), self.__Config.GetOxidizerString()) + self.__Config.gas.set_equivalence_ratio(phi_lower, self.__Config.GetFuelString(), self.__Config.GetOxidizerString()) + mixfrac_lower = self.__Config.gas.mixture_fraction(self.__Config.GetFuelString(), self.__Config.GetOxidizerString()) + mixfrac_solution = solutionData[FGMVars.MixtureFraction.name] + within_bounds = np.logical_and(mixfrac_solution >= mixfrac_lower, mixfrac_solution <= mixfrac_upper) + solutionData_out = solutionData.iloc[within_bounds] + return solutionData_out + + def __WriteOutputFiles(self): + """Collect all flamelet data arrays, split into train, test, and validation portions, and write to appropriately named files. + """ + self.__printMsg("Writing accumulated flamelet data files...") + + flameletData = self.__accumulateDataFromFlamelets() + + flameletDataFull = self.__filterFlameletData(flameletData) + + trainData, testData, validationData = self.__splitFlameletDataSet(flameletDataFull) + + filename_full = os.sep.join((self.__Config.GetOutputDir(), self.__Config.GetConcatenationFileHeader()+"_full.csv")) + flameletDataFull.to_csv(filename_full, index=False) + + filename_train = os.sep.join((self.__Config.GetOutputDir(), self.__Config.GetConcatenationFileHeader()+"_train.csv")) + trainData.to_csv(filename_train, index=False) + + filename_test = os.sep.join((self.__Config.GetOutputDir(), self.__Config.GetConcatenationFileHeader()+"_test.csv")) + testData.to_csv(filename_test, index=False) + + filename_validation = os.sep.join((self.__Config.GetOutputDir(), self.__Config.GetConcatenationFileHeader()+"_val.csv")) + validationData.to_csv(filename_validation, index=False) + + self.__printMsg("Done.") + return + + def __accumulateDataFromFlamelets(self): + outputData = pd.DataFrame() + outputData[self.__Config.GetControllingVariables()] = self.__CV_flamelet_data + outputData[self.__TD_train_vars] = self.__TD_flamelet_data + outputData[self.__LookUp_vars] = self.__LookUp_flamelet_data + outputData[self.__Sources_vars] = self.__Sources_flamelet_data + if self.__Config.PreferentialDiffusion(): + outputData[self.__PD_train_vars] = self.__PD_flamelet_data + return outputData + + def __filterFlameletData(self, flameletData:pd.DataFrame): + uniqueData = flameletData.drop_duplicates() + noNans = uniqueData.dropna() + noZeros = noNans.loc[~(noNans == 0).all(axis=1)].reset_index(drop=True) + + return noZeros + + def __splitFlameletDataSet(self, flameletDataFull:pd.DataFrame): + shuffledData = flameletDataFull.sample(frac=1).reset_index(drop=True) + Np_total = shuffledData.shape[0] + Np_train = int(self.__Config.GetTrainFraction()*Np_total) + Np_test = int(self.__Config.GetTestFraction()*Np_total) + + trainData = shuffledData.iloc[:Np_train,:] + testData = shuffledData.iloc[Np_train:Np_train+Np_test,:] + validationData = shuffledData.iloc[Np_train+Np_test:,:] + return trainData, testData, validationData + def IgnoreMixtureBounds(self, ignore_bounds:bool=False): self.__ignore_mixture_bounds = ignore_bounds return @@ -194,7 +393,7 @@ def SetNEquilibriumNodes(self, Np_equilibrium:int): """ if Np_equilibrium < 1: raise Exception("Number of equilibrium nodes must be at least 1.") - self.__Np_equilibrium = Np_equilibrium + self.__Np_equilibrium = min(Np_equilibrium, self.__Config.GetNpTemp()) return def SetMixStep(self, skip_mixtures:int): @@ -248,46 +447,20 @@ def SetControllingVariables(self, controlling_variables:list[str]=DefaultSetting self.__SynchronizeSettings() return - def IncludeFreeFlames(self, input:bool): - """Read adiabatic flamelet data. - - :param input: read adiabatic flamelets (True) or not (False) - :type input: bool - """ - self.__include_freeflames = input - return - - def IncludeBurnerFlames(self, input:bool): - """Read burner-stabilized flamelet data. - - :param input: read burner-stabilized flamelet data (True) or not (False) - :type input: bool - """ - self.__include_burnerflames = input - return - - def IncludeEquilibrium(self, input:bool): - """Read chemical equilibrium data. - - :param input: read chemical equilibrium data (True) or not (False) - :type input: bool - """ - self.__include_equilibrium = input - return - - def Include_CounterFlames(self, input:bool): - self.__include_counterflame = input + def IncludeFlameletType(self, flameletType:str, include:bool=True): + if include: + self.__Config.includeFlameletType(flameletType) + else: + self.__Config.excludeFlameletType(flameletType) return - + def SetLookUpVars(self, input:list[str]): """Define passive look-up variables to be included in the manifold data. :param input: list of passive look-up variables. :type input: list[str] """ - self.__LookUp_vars = [] - for s in input: - self.__LookUp_vars.append(s) + self.__Config.SetLookUpVariables(input) return def SetFlameletDir(self, input:str): @@ -297,9 +470,7 @@ def SetFlameletDir(self, input:str): :type input: str :raises Exception: if the provided directory doesn't exist. """ - if not path.isdir(input): - raise Exception("Flamelet data directory does not exist.") - self.__flameletdata_dir = input + self.__Config.SetOutputDir(input) return def SetOutputFileName(self, input:str): @@ -308,7 +479,7 @@ def SetOutputFileName(self, input:str): :param input: manifold file header. :type input: str """ - self.__output_file_header = input + self.__Config.SetConcatenationFileHeader(input) return def SetBoundaryFileName(self, input:str): @@ -322,9 +493,7 @@ def SetTrainFraction(self, input:float=DefaultSettings_FGM.train_fraction): :type input: float :raises Exception: if the provided fraction is lower than zero or higher than one. """ - if (input <= 0) or (input >= 1): - raise Exception("Train fraction should be between zero and one.") - self.__f_train = input + self.__Config.SetTrainFraction(input) return def SetTestFraction(self, input:float=DefaultSettings_FGM.test_fraction): @@ -334,506 +503,131 @@ def SetTestFraction(self, input:float=DefaultSettings_FGM.test_fraction): :type input: float :raises Exception: if the provided fraction is lower than zero or higher than one. """ - if (input <= 0) or (input >= 1): - raise Exception("Test fraction should be between zero and one.") - self.__f_test = input + self.__Config.SetTestFraction(input) return - def ConcatenateFlameletData(self): - """Read flamelets and concatenate relevant flamelet data in the appropriate resolution. - """ - - # Size output data arrays according to number of flamelets and manifold resolution. - self.__SizeDataArrays() - - i_start = 0 - - # Read from the approprate file header. - if self.__Config.GetMixtureStatus(): - folder_header = "mixfrac_" + + def __reactionProductsForLUT(self, flameletSolver:FlameletSolver_Cantera): + if self.__write_LUT_data and flameletSolver.getFlameletType()=="Equilibrium": + return flameletSolver.isReactionProducts() else: - folder_header = "phi_" - + return False + + def __calculateTracingVariable(self, solutionData:pd.DataFrame): + controlVariables = self.__retrieveControlVariables(solutionData) + + cv_max, cv_min = np.max(controlVariables,axis=0), np.min(controlVariables,axis=0) + scaledControlVariables = (controlVariables - cv_min)/(cv_max - cv_min + 1e-10) + controlVariableIncrement = scaledControlVariables[1:] - scaledControlVariables[:-1] + + tracingVariableIncrement = np.linalg.norm(controlVariableIncrement,axis=1) + tracingVariable = np.hstack((0, np.cumsum(tracingVariableIncrement))) + tracingVariable_scaled = tracingVariable / (np.max(tracingVariable)+1e-10) + return tracingVariable_scaled + + def __retrieveControlVariables(self, solutionData:pd.DataFrame): + controlVariables = np.zeros([solutionData.shape[0], len(self.__Config.GetControllingVariables())]) + for iCv, cv in enumerate(self.__Config.GetControllingVariables()): + if cv==DefaultSettings_FGM.name_pv: + controlVariables[:, iCv] = self.__Config.ComputeProgressVariable(list(solutionData.keys()), solutionData.values) + else: + controlVariables[:, iCv] = solutionData[cv] + return controlVariables + + def __retrieveThermoPhyiscalData(self, solutionData:pd.DataFrame): + TD_data = np.zeros([solutionData.shape[0], len(self.__TD_train_vars)]) + for iVar_TD, TD_var in enumerate(self.__TD_train_vars): + if TD_var == FGMVars.DiffusionCoefficient.name: + conductivity = solutionData[FGMVars.Conductivity.name] + cp = solutionData[FGMVars.Cp.name] + density = solutionData[FGMVars.Density.name] + TD_data[:, iVar_TD] = conductivity / (cp * density) + else: + TD_data[:, iVar_TD] = solutionData[TD_var] + return TD_data + + def __retrievePassiveLookUpData(self, solutionData:pd.DataFrame): + LookUp_data = np.zeros([solutionData.shape[0], len(self.__LookUp_vars)]) + for iVar_LookUp, LookUp_var in enumerate(self.__LookUp_vars): + LookUp_data[:, iVar_LookUp] = solutionData[LookUp_var] + return LookUp_data + + def __retrievePreferentialDiffusionScalars(self, solutionData:pd.DataFrame): + vars = list(solutionData.keys()) + beta_pv_flamelet, beta_h1_flamelet, beta_h2_flamelet, beta_z_flamelet = self.__Config.ComputeBetaTerms(vars, solutionData.values) + PD_data = np.zeros([solutionData.shape[0], len(self.__PD_train_vars)]) + PD_data[:, 0] = beta_pv_flamelet + PD_data[:, 1] = beta_h1_flamelet + PD_data[:, 2] = beta_h2_flamelet + PD_data[:, 3] = beta_z_flamelet + return PD_data + + def __retrieveSourceTerms(self, solutionData:pd.DataFrame): + nP_flamelet = solutionData.shape[0] + species_mass_fraction = np.zeros([nP_flamelet, len(self.__Species_in_FGM)]) + species_production_rate = np.zeros([nP_flamelet, len(self.__Species_in_FGM)]) + species_destruction_rate = np.zeros([nP_flamelet, len(self.__Species_in_FGM)]) + species_net_rate = np.zeros([nP_flamelet, len(self.__Species_in_FGM)]) + for iSp, Sp in enumerate(self.__Species_in_FGM): + if Sp == "NOx": + species_production_rate[:, iSp] = np.zeros(nP_flamelet) + species_destruction_rate[:, iSp] = np.zeros(nP_flamelet) + species_net_rate[:, iSp] = np.zeros(nP_flamelet) + species_mass_fraction[:, iSp] = np.zeros(nP_flamelet) + for NOsp in ["NO2","NO","N2O"]: + species_production_rate[:, iSp] += solutionData["Y_dot_pos-%s" % NOsp] + species_destruction_rate[:, iSp] += solutionData["Y_dot_neg-%s" % NOsp] + species_net_rate[:, iSp] += solutionData["Y_dot_net-%s" % NOsp] + species_mass_fraction[:, iSp] += solutionData["Y-%s" % NOsp] + else: + species_mass_fraction[:, iSp] = solutionData["Y-%s" % Sp] + species_production_rate[:, iSp] = solutionData["Y_dot_pos-%s" % Sp] + species_destruction_rate[:, iSp] = solutionData["Y_dot_neg-%s" % Sp] + species_net_rate[:, iSp] = solutionData["Y_dot_net-%s" % Sp] + + Sources_data = np.zeros([nP_flamelet, 1 + 4 * len(self.__Species_in_FGM)]) + ppv_flamelet = self.__Config.ComputeProgressVariable_Source(list(solutionData.keys()), solutionData.values) + Sources_data[:, 0] = ppv_flamelet + + for iSp in range(len(self.__Species_in_FGM)): + Sources_data[:, 1 + 4*iSp] = species_production_rate[:, iSp] + Sources_data[:, 1 + 4*iSp + 1] = species_destruction_rate[:, iSp] + Sources_data[:, 1 + 4*iSp + 2] = species_net_rate[:, iSp] + Sources_data[:, 1 + 4*iSp + 3] = species_mass_fraction[:, iSp] + + sourceterm_zero_line_numbers = np.zeros(nP_flamelet, dtype=bool) + sourceterm_zero_line_numbers[0] = True + sourceterm_zero_line_numbers[-1] = True + + if self.__write_LUT_data: + # Extend zeroing to a 2 % temperature-margin band at both ends. + temp_margin = 2e-2 + T_flamelet = solutionData[FGMVars.Temperature.name] + T_max, T_min = np.max(T_flamelet), np.min(T_flamelet) + deltaT = temp_margin * (T_max - T_min) + sourceterm_zero_line_numbers = np.logical_or( + sourceterm_zero_line_numbers, + np.logical_or((T_flamelet - T_min) < deltaT, + (T_max - T_flamelet) < deltaT)) + + # Only zero the PV source term at the flamelet boundaries. + # Species production rates and mass fractions are NOT zeroed + # because (a) Y-{species} is non-zero at PV_max and (b) species + # rates at PV_max are governed by Cantera's equilibrium values. + Sources_data[sourceterm_zero_line_numbers, 0] = 0.0 + return Sources_data + + def __interpolateAlongTracingVariable(self, tracingVariableData:np.ndarray[float], tracingVariableQuery:np.ndarray[float], flameletData:np.ndarray[float]): + flameletData_Sampled = np.zeros([self.__Np_per_flamelet, np.shape(flameletData)[1]]) + for i in range(np.shape(flameletData)[1]): + flameletData_Sampled[:, i] = np.interp(tracingVariableQuery, tracingVariableData, flameletData[:, i]) + return flameletData_Sampled + + def __printMsg(self, msg:str): if self.__verbose > 0: - print("Concatenating flamelet data...") - - # Read adiabatic flamelet data - if self.__include_freeflames: - if self.__verbose > 0: - print("Reading freeflames...") - i_freeflame_total = 0 - mixture_folders = np.sort(np.array(self.mfracs_freeflames)) - for z in mixture_folders[::self.__mfrac_skip]: - if self.__ignore_mixture_bounds: - i_freeflame_total = self.__InterpolateFlameletData(self.__flameletdata_dir + "/freeflame_data/", z, 0, i_freeflame_total) - else: - if z[:len(folder_header)] == folder_header: - mixture_status = float(z[len(folder_header):]) - if (mixture_status <= self.__mix_status_max) and (mixture_status >= self.__mix_status_min): - i_freeflame_total = self.__InterpolateFlameletData(self.__flameletdata_dir + "/freeflame_data/", z, 0, i_freeflame_total) - if self.__verbose > 0: - print("Done!") - i_start += i_freeflame_total - - # Read burner-stabilized flamelet data - if self.__include_burnerflames: - if self.__verbose > 0: - print("Reading burnerflamelets...") - i_burnerflame_total = 0 - mixture_folders = np.sort(np.array(self.mfracs_burnerflames)) - for z in mixture_folders[::self.__mfrac_skip]: - if self.__ignore_mixture_bounds: - i_burnerflame_total = self.__InterpolateFlameletData(self.__flameletdata_dir + "/burnerflame_data/", z, i_start, i_burnerflame_total) - else: - if z[:len(folder_header)] == folder_header: - mixture_status = float(z[len(folder_header):]) - if (mixture_status <= self.__mix_status_max) and (mixture_status >= self.__mix_status_min): - i_burnerflame_total = self.__InterpolateFlameletData(self.__flameletdata_dir + "/burnerflame_data/", z, i_start, i_burnerflame_total) - if self.__verbose > 0: - print("Done!") - i_start += i_burnerflame_total - - # Read chemical equilibrium data - if self.__include_equilibrium: - i_equilibrium_total = 0 - if self.__verbose>0: - print("Reading equilibrium data...") - mixture_folders = np.sort(np.array(self.mfracs_equilibrium)) - for z in mixture_folders[::self.__mfrac_skip]: - if self.__ignore_mixture_bounds: - i_equilibrium_total = self.__InterpolateFlameletData(self.__flameletdata_dir + "/equilibrium_data/", z, i_start, i_equilibrium_total, is_equilibrium=True) - else: - if z[:len(folder_header)] == folder_header: - mixture_status = float(z[len(folder_header):]) - if (mixture_status <= self.__mix_status_max) and (mixture_status >= self.__mix_status_min): - i_equilibrium_total = self.__InterpolateFlameletData(self.__flameletdata_dir + "/equilibrium_data/", z, i_start, i_equilibrium_total, is_equilibrium=True) - if self.__verbose > 0: - print("Done!") - i_start += i_equilibrium_total - - # Read fuzzy data - if self.__include_fuzzy: - i_fuzzy_total = 0 - print("Reading fuzzy data...") - mixture_folders = np.sort(np.array(self.mfracs_fuzzy)) - for z in mixture_folders[::self.__mfrac_skip]: - if z[:len(folder_header)] == folder_header: - mixture_status = float(z[len(folder_header):]) - if (mixture_status <= self.__mix_status_max) and (mixture_status >= self.__mix_status_min): - i_fuzzy_total = self.__InterpolateFlameletData(self.__flameletdata_dir + "/fuzzy_data/", z, i_start, i_fuzzy_total, is_fuzzy=True) - print("Done!") - i_start += i_fuzzy_total - - if self.__include_counterflame: - i_counterflame_total = 0 - print("Reading counter-flow diffusion flame data...") - i_counterflame_total = self.__InterpolateFlameletData(self.__flameletdata_dir + "/counterflame_data/", "", i_start, i_counterflame_total) - print("Done!") - i_start += i_counterflame_total - - # Once all flamelet data has been read and interpolated, write output files. - if self.__verbose > 0: - print("Writing output data...") - self.__WriteOutputFiles() - if self.__verbose > 0: - print("Done!") - - def CollectBoundaryData(self): - self.IgnoreMixtureBounds(True) - self.Include_CounterFlames(False) - self.IncludeBurnerFlames(False) - self.IncludeFreeFlames(False) - self.IncludeEquilibrium(True) - self.__output_file_header = self.__boundary_file_header - self.ConcatenateFlameletData() + print(msg) return - - def __WriteOutputFiles(self): - """Collect all flamelet data arrays, split into train, test, and validation portions, and write to appropriately named files. - """ - - # Collect all variable names in the manifold. - total_variables = ",".join(self.__controlling_variables) + "," - total_variables += ",".join(self.__TD_train_vars)+"," - if self.__Config.PreferentialDiffusion(): - total_variables += ",".join(self.__PD_train_vars)+"," - total_variables += ",".join(self.__Sources_vars)+"," - total_variables += ",".join(self.__LookUp_vars)+"," - total_variables += ",".join(self.__flamelet_ID_vars) - - # Concatenate all flamelet data arrays into a single 2D array. - total_data = np.append(self.__CV_flamelet_data, self.__TD_flamelet_data,axis=1) - if self.__Config.PreferentialDiffusion(): - total_data = np.append(total_data, self.__PD_flamelet_data, axis=1) - total_data = np.append(total_data, self.__Sources_flamelet_data, axis=1) - total_data = np.append(total_data, self.__LookUp_flamelet_data, axis=1) - total_data = np.append(total_data, self.__flamelet_ID,axis=1) - - # Filter unique data points. - _, idx_unique = np.unique(self.__CV_flamelet_data, axis=0, return_index=True) - total_data = total_data[idx_unique, :] - - # Remove any empty rows. - total_data = total_data[~np.all(total_data == 0, axis=1)] - - # Shuffle flamelet data to remove bias. - np.random.shuffle(total_data) - - # Number of data points for training and testing. - np_train = int(self.__f_train*len(total_data)) - np_val = int(self.__f_test*len(total_data)) - - train_data = total_data[:np_train, :] - val_data = total_data[np_train:np_train+np_val, :] - test_data = total_data[np_train+np_val:, :] - - # Write full, train, validation, and test data files. - if self.__verbose > 0: - print("Writing output files with header " + self.__output_file_header) - fid = open(self.__flameletdata_dir +"/"+ self.__output_file_header + "_full.csv", "w+") - fid.write(total_variables + "\n") - csvwriter = csv.writer(fid) - csvwriter.writerows(total_data) - fid.close() - - fid = open(self.__flameletdata_dir +"/"+ self.__output_file_header + "_train.csv", "w+") - fid.write(total_variables + "\n") - csvwriter = csv.writer(fid) - csvwriter.writerows(train_data) - fid.close() - - fid = open(self.__flameletdata_dir +"/"+ self.__output_file_header + "_val.csv", "w+") - fid.write(total_variables + "\n") - csvwriter = csv.writer(fid) - csvwriter.writerows(val_data) - fid.close() - - fid = open(self.__flameletdata_dir +"/"+ self.__output_file_header + "_test.csv", "w+") - fid.write(total_variables + "\n") - csvwriter = csv.writer(fid) - csvwriter.writerows(test_data) - fid.close() - if self.__verbose > 0: - print("Done!") - return - - def __SizeDataArrays(self): - """Size the output data arrays according to the number of flamelets and manifold resolution. - """ - - # Total number of converged flamelet solutions. - n_freeflames = 0 - n_burnerflames = 0 - n_eq = 0 - n_counterflames = 0 - n_fuz = 0 - - # Total number of flamelet data points. - Np_tot = 0 - - # Get the appropriate folder header according to the mixture status definition. - if self.__Config.GetMixtureStatus(): - folder_header = "mixfrac_" - else: - folder_header = "phi_" - - # Count the number of adiabatic flamelets. - if self.__include_freeflames: - if self.__verbose > 0: - print("Counting adabatic free-flame data...") - self.mfracs_freeflames = listdir(self.__flameletdata_dir + "/freeflame_data") - mixture_folders = np.sort(np.array(self.mfracs_freeflames)) - for z in mixture_folders[::self.__mfrac_skip]: - if self.__ignore_mixture_bounds: - n_freeflames += len(listdir(self.__flameletdata_dir + "/freeflame_data/" + z)) - for f in listdir(self.__flameletdata_dir + "/freeflame_data/" + z): - with open(self.__flameletdata_dir + "/freeflame_data/" + z + "/" + f, "r") as fid: - Np_tot += len(fid.readlines())-1 - else: - if z[:len(folder_header)] == folder_header: - mixture_status = float(z[len(folder_header):]) - if (mixture_status <= self.__mix_status_max) and (mixture_status >= self.__mix_status_min): - n_freeflames += len(listdir(self.__flameletdata_dir + "/freeflame_data/" + z)) - for f in listdir(self.__flameletdata_dir + "/freeflame_data/" + z): - with open(self.__flameletdata_dir + "/freeflame_data/" + z + "/" + f, "r") as fid: - Np_tot += len(fid.readlines())-1 - - # Count the number of burner-stabilized flamelets. - if self.__include_burnerflames: - if self.__verbose > 0: - print("Counting burner-stabilized flame data...") - self.mfracs_burnerflames = listdir(self.__flameletdata_dir + "/burnerflame_data") - mixture_folders = np.sort(np.array(self.mfracs_burnerflames)) - for z in mixture_folders[::self.__mfrac_skip]: - if self.__ignore_mixture_bounds: - n_burnerflames += len(listdir(self.__flameletdata_dir + "/burnerflame_data/" + z)) - for f in listdir(self.__flameletdata_dir + "/burnerflame_data/" + z): - with open(self.__flameletdata_dir + "/burnerflame_data/" + z + "/" + f, "r") as fid: - Np_tot += len(fid.readlines())-1 - else: - if z[:len(folder_header)] == folder_header: - mixture_status = float(z[len(folder_header):]) - if (mixture_status <= self.__mix_status_max) and (mixture_status >= self.__mix_status_min): - n_burnerflames += len(listdir(self.__flameletdata_dir + "/burnerflame_data/" + z)) - for f in listdir(self.__flameletdata_dir + "/burnerflame_data/" + z): - with open(self.__flameletdata_dir + "/burnerflame_data/" + z + "/" + f, "r") as fid: - Np_tot += len(fid.readlines())-1 - - # Count the number of chemical equilibrium data files. - if self.__include_equilibrium: - if self.__verbose > 0: - print("Counting chemical equilibrium data...") - self.mfracs_equilibrium = listdir(self.__flameletdata_dir + "/equilibrium_data") - mixture_folders = np.sort(np.array(self.mfracs_equilibrium)) - for z in mixture_folders[::self.__mfrac_skip]: - if self.__ignore_mixture_bounds: - n_files = len(listdir(self.__flameletdata_dir + "/equilibrium_data/" + z)) - n_eq += n_files - Np_tot += n_files * self.__Np_equilibrium - else: - if z[:len(folder_header)] == folder_header: - mixture_status = float(z[len(folder_header):]) - if (mixture_status <= self.__mix_status_max) and (mixture_status >= self.__mix_status_min): - n_files = len(listdir(self.__flameletdata_dir + "/equilibrium_data/" + z)) - n_eq += n_files - Np_tot += n_files * self.__Np_equilibrium - - # Count the number of chemical equilibrium data files. - if self.__include_fuzzy: - print("Counting fuzzy flamelet data...") - self.mfracs_fuzzy = listdir(self.__flameletdata_dir + "/fuzzy_data") - mixture_folders = np.sort(np.array(self.mfracs_fuzzy)) - for z in mixture_folders[::self.__mfrac_skip]: - if z[:len(folder_header)] == folder_header: - mixture_status = float(z[len(folder_header):]) - if (mixture_status <= self.__mix_status_max) and (mixture_status >= self.__mix_status_min): - n_fuz += len(listdir(self.__flameletdata_dir + "/fuzzy_data/" + z)) - for f in listdir(self.__flameletdata_dir + "/fuzzy_data/" + z): - with open(self.__flameletdata_dir + "/fuzzy_data/" + z + "/" + f, "r") as fid: - Np_tot += len(fid.readlines())-1 - - # Count the number of counter-flow diffusion flamelets. - if self.__include_counterflame: - print("Counting counter-flow diffusion flame data...") - counterflame_files = listdir(self.__flameletdata_dir + "/counterflame_data") - n_counterflames += len(counterflame_files) - for f in counterflame_files: - with open(self.__flameletdata_dir + "/counterflame_data/" + f, 'r') as fid: - Np_tot += len(fid.readlines())-1 - if self.__verbose > 0: - print("Done!") - - # Compute the average number of data points per flamelet. - n_flamelets_total = n_freeflames + n_burnerflames + n_eq + n_counterflames + n_fuz - if not self.__custom_resolution: - #self.__Np_per_flamelet = 2**self.__Config.GetBatchExpo() - self.__Np_per_flamelet = int(Np_tot / n_flamelets_total) - if self.__verbose > 0: - print("Number of data-points per flamelet: %i " % self.__Np_per_flamelet) - - # Size output data arrays according to manifold resolution. - self.__CV_flamelet_data = np.zeros([n_flamelets_total * self.__Np_per_flamelet, self.__N_control_vars]) - self.__TD_flamelet_data = np.zeros([n_flamelets_total * self.__Np_per_flamelet, len(self.__TD_train_vars)]) - if self.__Config.PreferentialDiffusion(): - self.__PD_flamelet_data = np.zeros([n_flamelets_total * self.__Np_per_flamelet, len(self.__PD_train_vars)]) - self.__Sources_flamelet_data = np.zeros([n_flamelets_total * self.__Np_per_flamelet, 1 + 4 * len(self.__Species_in_FGM)]) - self.__LookUp_flamelet_data = np.zeros([n_flamelets_total * self.__Np_per_flamelet, len(self.__LookUp_vars)]) - self.__flamelet_ID = np.zeros([n_flamelets_total * self.__Np_per_flamelet, len(self.__flamelet_ID_vars)],dtype=int) - - self.__N_p_total = n_flamelets_total * self.__Np_per_flamelet - return - - - def __InterpolateFlameletData(self, flamelet_dir:str, eq_file:str, i_start:int, i_flamelet_total:int, is_fuzzy:bool=False, is_equilibrium:bool=False): - - flamelets = listdir(flamelet_dir + "/" + eq_file) - for i_flamelet, f in enumerate(flamelets): - BurningFlamelet:bool = True - - # Get flamelet variables - fid = open(flamelet_dir + "/" + eq_file + "/" + f, 'r') - variables = fid.readline().strip().split(',') - fid.close() - - # Load flamelet data. - # For equilibrium files only the first row is used: the fully cooled - # boundary point (T=T_unburnt). The rest of the equilibrium curve is - # redundant with the interpolated burner flames. - D = np.loadtxt(flamelet_dir + "/" + eq_file + "/" + f, delimiter=',', - skiprows=1, max_rows=self.__Np_equilibrium if is_equilibrium else None) - D = np.atleast_2d(D) - - # Set flamelet controlling variables - CV_flamelet = np.zeros([len(D), self.__N_control_vars]) - for iCV in range(self.__N_control_vars): - if self.__controlling_variables[iCV] == DefaultSettings_FGM.name_pv: - pv_flamelet = self.__Config.ComputeProgressVariable(variables, D) - - CV_flamelet[:, iCV] = pv_flamelet - else: - CV_flamelet[:, iCV] = D[:, variables.index(self.__controlling_variables[iCV])] - - CV_min, CV_max = np.min(CV_flamelet, axis=0), np.max(CV_flamelet, axis=0) - CV_norm = (CV_flamelet - CV_min)/(CV_max - CV_min + 1e-10) - delta_CV = CV_norm[1:] - CV_norm[:-1] - dS = np.sqrt(np.sum(np.power(delta_CV, 2), axis=1)) - S_flamelet = np.append(np.array([0]), np.cumsum(dS)) - is_valid_flamelet = True - - if (max(S_flamelet) == 0) and not is_equilibrium: - print("Dodgy flamelet data file: " + flamelet_dir + "/" + eq_file + "/" + f) - is_valid_flamelet = False - - if is_valid_flamelet: - S_flamelet_norm = S_flamelet / (max(S_flamelet)+1e-32) - - T_flamelet = D[:, variables.index(FGMVars.Temperature.name)] - # Interpolated cooling flames (_int####) and equilibrium flames always contain - # valid data even when T_max < T_threshold — they represent the cooled-product - # arm of the manifold and must not be discarded. - is_interpolated = "_int" in f - if np.max(T_flamelet) < DefaultSettings_FGM.T_threshold and not is_equilibrium and not is_interpolated: - BurningFlamelet = False - - # Identify rows at which source terms must be zero: always at - # the first and last point (PV_min, PV_max endpoints), and with - # a small temperature margin when writing LUT data. - sourceterm_zero_line_numbers = np.zeros(len(T_flamelet), dtype=bool) - sourceterm_zero_line_numbers[0] = True - sourceterm_zero_line_numbers[-1] = True - - if self.__write_LUT_data: - # Extend zeroing to a 2 % temperature-margin band at both ends. - temp_margin = 2e-2 - T_max, T_min = np.max(T_flamelet), np.min(T_flamelet) - deltaT = temp_margin * (T_max - T_min) - sourceterm_zero_line_numbers = np.logical_or( - sourceterm_zero_line_numbers, - np.logical_or((T_flamelet - T_min) < deltaT, - (T_max - T_flamelet) < deltaT)) - - # Load flamelet thermophysical property data - TD_data = np.zeros([len(D), len(self.__TD_train_vars)]) - if BurningFlamelet: - - for iVar_TD, TD_var in enumerate(self.__TD_train_vars): - if TD_var == FGMVars.DiffusionCoefficient.name: - idx_cp = variables.index(FGMVars.Cp.name) - idx_cond = variables.index(FGMVars.Conductivity.name) - idx_density = variables.index(FGMVars.Density.name) - TD_data[:, iVar_TD] = D[:, idx_cond] / (D[:, idx_cp] * D[:, idx_density]) - else: - idx_var_flamelet = variables.index(TD_var) - TD_data[:, iVar_TD] = D[:, idx_var_flamelet] - - # Load flamelet look-up variable data - LookUp_data = np.zeros([len(D), len(self.__LookUp_vars)]) - if BurningFlamelet: - for iVar_LookUp, LookUp_var in enumerate(self.__LookUp_vars): - idx_var_flamelet = variables.index(LookUp_var) - LookUp_data[:, iVar_LookUp] = D[:, idx_var_flamelet] - - - # Load species sources data - species_mass_fraction = np.zeros([len(D), len(self.__Species_in_FGM)]) - species_production_rate = np.zeros([len(D), len(self.__Species_in_FGM)]) - species_destruction_rate = np.zeros([len(D), len(self.__Species_in_FGM)]) - species_net_rate = np.zeros([len(D), len(self.__Species_in_FGM)]) - if BurningFlamelet: - for iSp, Sp in enumerate(self.__Species_in_FGM): - if Sp == "NOx": - species_production_rate[:, iSp] = np.zeros(len(D)) - species_destruction_rate[:, iSp] = np.zeros(len(D)) - species_net_rate[:, iSp] = np.zeros(len(D)) - species_mass_fraction[:, iSp] = np.zeros(len(D)) - for NOsp in ["NO2","NO","N2O"]: - species_production_rate[:, iSp] += D[:, variables.index("Y_dot_pos-"+NOsp)] - species_destruction_rate[:, iSp] += D[:, variables.index("Y_dot_neg-"+NOsp)] - species_net_rate[:, iSp] += D[:, variables.index("Y_dot_net-"+NOsp)] - species_mass_fraction[:, iSp] += D[:, variables.index("Y-"+NOsp)] - else: - species_mass_fraction[:, iSp] = D[:, variables.index("Y-"+Sp)] - species_production_rate[:, iSp] = D[:, variables.index("Y_dot_pos-"+Sp)] - species_destruction_rate[:, iSp] = D[:, variables.index("Y_dot_neg-"+Sp)] - species_net_rate[:, iSp] = D[:, variables.index("Y_dot_net-"+Sp)] - - Sources_data = np.zeros([len(D), 1 + 4 * len(self.__Species_in_FGM)]) - if BurningFlamelet: - ppv_flamelet = self.__Config.ComputeProgressVariable_Source(variables, D) - Sources_data[:, 0] = ppv_flamelet - - for iSp in range(len(self.__Species_in_FGM)): - Sources_data[:, 1 + 4*iSp] = species_production_rate[:, iSp] - Sources_data[:, 1 + 4*iSp + 1] = species_destruction_rate[:, iSp] - Sources_data[:, 1 + 4*iSp + 2] = species_net_rate[:, iSp] - Sources_data[:, 1 + 4*iSp + 3] = species_mass_fraction[:, iSp] - - # Only zero the PV source term at the flamelet boundaries. - # Species production rates and mass fractions are NOT zeroed - # because (a) Y-{species} is non-zero at PV_max and (b) species - # rates at PV_max are governed by Cantera's equilibrium values. - Sources_data[sourceterm_zero_line_numbers, 0] = 0.0 - # Enforce non-negativity of PV source term (column 0). - Sources_data[:, 0] = np.maximum(Sources_data[:, 0], 0.0) - - # Compute preferential diffusion scalars - if self.__Config.PreferentialDiffusion() and BurningFlamelet: - beta_pv_flamelet, beta_h1_flamelet, beta_h2_flamelet, beta_z_flamelet = self.__Config.ComputeBetaTerms(variables, D) - PD_data = np.zeros([len(D), len(self.__PD_train_vars)]) - PD_data[:, 0] = beta_pv_flamelet - PD_data[:, 1] = beta_h1_flamelet - PD_data[:, 2] = beta_h2_flamelet - PD_data[:, 3] = beta_z_flamelet - - if BurningFlamelet: - if is_fuzzy: - if self.__Np_per_flamelet > len(D): - samples = [k for k in range(len(D))] + [0]*(self.__Np_per_flamelet - len(D)) - else: - samples = sample(range(len(D)), self.__Np_per_flamelet) - CV_sampled = CV_flamelet[samples, :] - TD_sampled = TD_data[samples, :] - if self.__Config.PreferentialDiffusion(): - PD_sampled = PD_data[samples, :] - lookup_sampled = LookUp_data[samples, :] - sources_sampled = Sources_data[samples, :] - else: - # Define query controlling variable range - if is_equilibrium: - S_q = np.linspace(0, 1.0, self.__Np_per_flamelet) - else: - S_q = 0.5 - 0.5*np.cos(np.linspace(0, np.pi, self.__Np_per_flamelet)) - CV_sampled = np.zeros([self.__Np_per_flamelet, np.shape(CV_flamelet)[1]]) - TD_sampled = np.zeros([self.__Np_per_flamelet, np.shape(TD_data)[1]]) - if self.__Config.PreferentialDiffusion(): - PD_sampled = np.zeros([self.__Np_per_flamelet, np.shape(PD_data)[1]]) - lookup_sampled = np.zeros([self.__Np_per_flamelet, np.shape(LookUp_data)[1]]) - sources_sampled = np.zeros([self.__Np_per_flamelet, 1 + 4*len(self.__Species_in_FGM)]) - for i_CV in range(self.__N_control_vars): - CV_sampled[:, i_CV] = np.interp(S_q, S_flamelet_norm, CV_flamelet[:, i_CV]) - for iVar_TD in range(len(self.__TD_train_vars)): - TD_sampled[:, iVar_TD] = np.interp(S_q, S_flamelet_norm, TD_data[:, iVar_TD]) - if self.__Config.PreferentialDiffusion(): - for iVar_PD in range(len(self.__PD_train_vars)): - PD_sampled[:, iVar_PD] = np.interp(S_q, S_flamelet_norm, PD_data[:, iVar_PD]) - - for iVar_LU in range(len(self.__LookUp_vars)): - lookup_sampled[:, iVar_LU] = np.interp(S_q, S_flamelet_norm, LookUp_data[:, iVar_LU]) - for iVar_Source in range(1 + 4*len(self.__Species_in_FGM)): - sources_sampled[:, iVar_Source] = np.interp(S_q, S_flamelet_norm, Sources_data[:, iVar_Source]) - - start = (i_start + i_flamelet + i_flamelet_total) * self.__Np_per_flamelet - end = (i_start + i_flamelet+1+ i_flamelet_total)*self.__Np_per_flamelet - self.__CV_flamelet_data[start:end, :] = CV_sampled - self.__TD_flamelet_data[start:end, :] = TD_sampled - if self.__Config.PreferentialDiffusion(): - self.__PD_flamelet_data[start:end, :] = PD_sampled - self.__LookUp_flamelet_data[start:end, :] = lookup_sampled - self.__Sources_flamelet_data[start:end, :] = sources_sampled - self.__flamelet_ID[start:end, :] = i_start + i_flamelet + i_flamelet_total - - return len(flamelets) + i_flamelet_total - + class GroupOutputs: """Class which groups flamelet data variables into MLP outputs based on their affinity. """ diff --git a/Manifold_Generation/LUT/FlameletTableGeneration.py b/Manifold_Generation/LUT/FlameletTableGeneration.py index 0a7f27c..f2a02fa 100644 --- a/Manifold_Generation/LUT/FlameletTableGeneration.py +++ b/Manifold_Generation/LUT/FlameletTableGeneration.py @@ -29,7 +29,7 @@ from tqdm import tqdm import sys,os from Common.DataDrivenConfig import Config_FGM, Config -from Common.CommonMethods import GetReferenceData +from Common.CommonMethods import readStateDataFromFile from Common.Properties import DefaultSettings_FGM import gmsh import pickle @@ -123,7 +123,7 @@ def DefineFlameletDataInterpolator(self): self._manifold_variables = fid.readline().strip().split(',') #D_full = np.loadtxt(full_data_file,delimiter=',',skiprows=1) self._control_var_scaler = MinMaxScaler() - CV_full, D_full = GetReferenceData(full_data_file, self._controlling_variables, self._manifold_variables) + CV_full, D_full = readStateDataFromFile(full_data_file, self._controlling_variables, self._manifold_variables) data_scaler = MinMaxScaler() data_scaler.fit_transform(D_full) @@ -133,8 +133,8 @@ def DefineFlameletDataInterpolator(self): train_data_file = self._Config.GetOutputDir()+"/"+self._Config.GetConcatenationFileHeader()+"_train.csv" test_data_file = self._Config.GetOutputDir()+"/"+self._Config.GetConcatenationFileHeader()+"_test.csv" - CV_train, D_train = GetReferenceData(train_data_file, self._controlling_variables, self._manifold_variables) - CV_test, D_test = GetReferenceData(test_data_file, self._controlling_variables, self._manifold_variables) + CV_train, D_train = readStateDataFromFile(train_data_file, self._controlling_variables, self._manifold_variables) + CV_test, D_test = readStateDataFromFile(test_data_file, self._controlling_variables, self._manifold_variables) CV_train_scaled = self._control_var_scaler.transform(CV_train) CV_test_scaled = self._control_var_scaler.transform(CV_test) diff --git a/Manifold_Generation/MLP/Trainer_Base.py b/Manifold_Generation/MLP/Trainer_Base.py index 20cead9..3a184d5 100644 --- a/Manifold_Generation/MLP/Trainer_Base.py +++ b/Manifold_Generation/MLP/Trainer_Base.py @@ -49,7 +49,7 @@ from Common.Config_base import Config from Common.Properties import DefaultProperties -from Common.CommonMethods import GetReferenceData, write_SU2_MLP +from Common.CommonMethods import readStateDataFromFile, writeMLPForSU2 # Activation function options activation_function_names_options:list[str] = ["linear","elu","relu","tanh","exponential","gelu","sigmoid", "swish"] @@ -532,10 +532,10 @@ def GetTrainTestValData(self, x_vars:list[str]=None, y_vars:list[str]=None, scal print("Reading train, test, and validation data...") if is_nullMLP: - X_full, _ = GetReferenceData(MLPData_filepath + "_full.csv", x_vars, [],dtype=self._dt_np) + X_full, _ = readStateDataFromFile(MLPData_filepath + "_full.csv", x_vars, [],dtype=self._dt_np) Y_full = np.zeros(np.shape(X_full)[0]) else: - X_full, Y_full = GetReferenceData(MLPData_filepath + "_full.csv", x_vars, y_vars,dtype=self._dt_np) + X_full, Y_full = readStateDataFromFile(MLPData_filepath + "_full.csv", x_vars, y_vars,dtype=self._dt_np) Y_full = self.TransformData(Y_full) scaler_x.fit(X_full) @@ -548,9 +548,9 @@ def GetTrainTestValData(self, x_vars:list[str]=None, y_vars:list[str]=None, scal if is_nullMLP: return else: - X_train, Y_train = GetReferenceData(MLPData_filepath + "_train.csv", x_vars, y_vars,dtype=self._dt_np) - X_test, Y_test = GetReferenceData(MLPData_filepath + "_test.csv", x_vars, y_vars,dtype=self._dt_np) - X_val, Y_val = GetReferenceData(MLPData_filepath + "_val.csv",x_vars, y_vars,dtype=self._dt_np) + X_train, Y_train = readStateDataFromFile(MLPData_filepath + "_train.csv", x_vars, y_vars,dtype=self._dt_np) + X_test, Y_test = readStateDataFromFile(MLPData_filepath + "_test.csv", x_vars, y_vars,dtype=self._dt_np) + X_val, Y_val = readStateDataFromFile(MLPData_filepath + "_val.csv",x_vars, y_vars,dtype=self._dt_np) if self._verbose > 0: print("Done!") @@ -579,7 +579,7 @@ def GetScalerFunctionParams(self): scaler_function_vals_out = [[mi,ma] for mi, ma in zip(self._Y_offset, self._Y_scale)] return self.scaler_function_name, scaler_function_vals_in, scaler_function_vals_out - def write_SU2_MLP(self, file_out:str): + def writeMLPForSU2(self, file_out:str): """Write the network to ASCII format readable by the MLPCpp module in SU2. :param file_out: MLP output path and file name. @@ -593,7 +593,7 @@ def write_SU2_MLP(self, file_out:str): else: scaler_function_vals_in = [[mi,ma] for mi, ma in zip(self._X_offset, self._X_scale)] scaler_function_vals_out = [[mi,ma] for mi, ma in zip(self._Y_offset, self._Y_scale)] - return write_SU2_MLP(file_out, weights=weights,\ + return writeMLPForSU2(file_out, weights=weights,\ biases=biases, \ activation_function_name=self._activation_function_name,\ train_vars=self._train_vars,\ @@ -624,7 +624,7 @@ def Save_Relevant_Data(self): fid.write("Architecture: " + " ".join(str(n) for n in self._hidden_layers) + "\n") fid.close() - self.write_SU2_MLP(self._save_dir + "/Model_"+str(self._model_index)+"/"+self._mlp_output_file_name) + self.writeMLPForSU2(self._save_dir + "/Model_"+str(self._model_index)+"/"+self._mlp_output_file_name) return def Plot_Architecture(self): @@ -1239,7 +1239,7 @@ def GetBoundaryData(self, y_vars=None): if y_vars == None: y_vars = self._train_vars # Load controlling and train variables from boundary data. - X_boundary, Y_boundary = GetReferenceData(self._boundary_data_file, x_vars=self._controlling_vars, train_variables=y_vars,dtype=self._dt_np) + X_boundary, Y_boundary = readStateDataFromFile(self._boundary_data_file, self._controlling_vars, y_vars,dtype=self._dt_np) # Normalize controlling and labeled data with respect to domain data. diff --git a/Manifold_Generation/MLP/Trainers_FGM/Trainers.py b/Manifold_Generation/MLP/Trainers_FGM/Trainers.py index 9de4a5a..665ef3a 100644 --- a/Manifold_Generation/MLP/Trainers_FGM/Trainers.py +++ b/Manifold_Generation/MLP/Trainers_FGM/Trainers.py @@ -43,9 +43,10 @@ from Common.DataDrivenConfig import Config_FGM from Manifold_Generation.MLP.Trainer_Base import MLPTrainer, TensorFlowFit,PhysicsInformedTrainer,TrainMLP, CustomTrainer -from Common.CommonMethods import GetReferenceData +from Common.CommonMethods import readStateDataFromFile from Common.Properties import DefaultSettings_FGM as DefaultProperties from Common.Properties import FGMVars +from Data_Generation.FlameletSolvers import FreeFlameSolver class Train_Flamelet_Direct(TensorFlowFit): __Config:Config_FGM @@ -68,7 +69,7 @@ def CustomCallback(self): :N_plot: number of equivalence ratio's to plot for in each figure. """ PlotFlameletData(self, self.__Config, self._train_name) - self.write_SU2_MLP(self._save_dir + "/Model_"+str(self._model_index)+"/MLP_"+self._train_name) + self.writeMLPForSU2(self._save_dir + "/Model_"+str(self._model_index)+"/MLP_"+self._train_name) return super().CustomCallback() def add_additional_header_info(self, fid): @@ -390,7 +391,7 @@ def __SetT_projection(self): :rtype: list[np.ndarray], list[np.ndarray], list[str] """ - _, Cp_boundary = GetReferenceData(self._boundary_data_file, x_vars=self._controlling_vars, train_variables=[FGMVars.Cp.name], dtype=self._dt_np) + _, Cp_boundary = readStateDataFromFile(self._boundary_data_file, self._controlling_vars, [FGMVars.Cp.name], dtype=self._dt_np) projection_array_train, _ = self.__SetEnth_projection() T_scale = self._Y_scale[self._train_vars.index(FGMVars.Temperature.name)] h_scale = self._X_scale[self._controlling_vars.index(DefaultProperties.name_enth)] @@ -407,7 +408,7 @@ def __SetBeta_h2_projection(self): """ # Extract specific heat and beta_h1 from flamelet data. - _, Y_boundary = GetReferenceData(self._boundary_data_file, x_vars=self._controlling_vars, train_variables=[FGMVars.Cp.name, FGMVars.Beta_Enth_Thermal.name],dtype=self._dt_np) + _, Y_boundary = readStateDataFromFile(self._boundary_data_file, self._controlling_vars, [FGMVars.Cp.name, FGMVars.Beta_Enth_Thermal.name],dtype=self._dt_np) Cp_boundary = Y_boundary[:,0] Beta_h1_boundary = Y_boundary[:,1] @@ -612,7 +613,7 @@ def CustomCallback(self): PlotFlameletData(self, self.__Config, self._train_name) self.__PlotUnbData() self.PlotR2Data() - self.write_SU2_MLP(self._save_dir + "/Model_"+str(self._model_index)+"/MLP_"+self._train_name) + self.writeMLPForSU2(self._save_dir + "/Model_"+str(self._model_index)+"/MLP_"+self._train_name) return super().CustomCallback() def add_additional_header_info(self, fid): @@ -684,7 +685,7 @@ def GetTrainData(self): """ MLPData_filepath = self._filedata_train x_vars = self._controlling_vars - X_full, _ = GetReferenceData(MLPData_filepath + "_full.csv", x_vars, [],dtype=self._dt_np) + X_full, _ = readStateDataFromFile(MLPData_filepath + "_full.csv", x_vars, [],dtype=self._dt_np) self.scaler_function_x.fit(X_full) self._X_scale = self.scaler_function_x.scale_ @@ -729,7 +730,7 @@ def Save_Relevant_Data(self): self.GetTrainData() self._Y_scale = np.ones(1) self._Y_offset = np.zeros(1) - self.write_SU2_MLP(self._save_dir + "/Model_"+str(self._model_index)+"/MLP_"+self._train_name) + self.writeMLPForSU2(self._save_dir + "/Model_"+str(self._model_index)+"/MLP_"+self._train_name) return class TrainMLP_FGM(TrainMLP): @@ -861,15 +862,18 @@ def TrainPostprocessing(self): def PlotFlameletData(Trainer:MLPTrainer, Config:Config_FGM, train_name:str): N_plot = 3 - flamelet_dir = Config.GetOutputDir() + flameletSolver = FreeFlameSolver(Config) + freeflame_dirs = os.sep.join((Config.GetOutputDir(), flameletSolver.getFlameletFolder())) + freeflame_phis = os.listdir(freeflame_dirs) - freeflame_phis = os.listdir(flamelet_dir + "/freeflame_data/") idx_phi_plot = np.random.randint(0, len(freeflame_phis), N_plot) freeflamelet_input_files = [] for phi in idx_phi_plot: - freeflame_files = os.listdir(flamelet_dir + "/freeflame_data/"+freeflame_phis[phi]) - freeflamelet_input_files.append(flamelet_dir + "/freeflame_data/"+freeflame_phis[phi]+ "/"+freeflame_files[np.random.randint(0, len(freeflame_files))]) + flameletFolder = os.sep.join((freeflame_dirs, freeflame_phis[phi])) + freeflame_files = os.listdir(flameletFolder) + flameletFile = os.sep.join((flameletFolder, freeflame_files[np.random.randint(0, len(freeflame_files))])) + freeflamelet_input_files.append(flameletFile) # Prepare a figure window for each output variable. figs = [] diff --git a/Manifold_Generation/MLP/Trainers_NICFD/Trainers.py b/Manifold_Generation/MLP/Trainers_NICFD/Trainers.py index b486476..8c585e3 100644 --- a/Manifold_Generation/MLP/Trainers_NICFD/Trainers.py +++ b/Manifold_Generation/MLP/Trainers_NICFD/Trainers.py @@ -45,7 +45,7 @@ import CoolProp.CoolProp as CP from Common.DataDrivenConfig import Config_NICFD -from Common.CommonMethods import GetReferenceData +from Common.CommonMethods import readStateDataFromFile from Common.Properties import DefaultSettings_NICFD, EntropicVars from Manifold_Generation.MLP.Trainer_Base import TensorFlowFit,PhysicsInformedTrainer,TrainMLP @@ -182,10 +182,10 @@ def GetTrainData(self): self.__rho_scale = self._X_max[0] - self._X_min[0] self.__e_scale = self._X_max[1] - self._X_min[1] - _, TD_data_full = GetReferenceData(self._filedata_train+"_full.csv", self._controlling_vars, self.__TD_vars) - _, TD_data_train = GetReferenceData(self._filedata_train+"_train.csv", self._controlling_vars, self.__TD_vars) - _, TD_data_test = GetReferenceData(self._filedata_train+"_test.csv", self._controlling_vars, self.__TD_vars) - _, TD_data_val = GetReferenceData(self._filedata_train+"_val.csv", self._controlling_vars, self.__TD_vars) + _, TD_data_full = readStateDataFromFile(self._filedata_train+"_full.csv", self._controlling_vars, self.__TD_vars) + _, TD_data_train = readStateDataFromFile(self._filedata_train+"_train.csv", self._controlling_vars, self.__TD_vars) + _, TD_data_test = readStateDataFromFile(self._filedata_train+"_test.csv", self._controlling_vars, self.__TD_vars) + _, TD_data_val = readStateDataFromFile(self._filedata_train+"_val.csv", self._controlling_vars, self.__TD_vars) self.__TD_max, self.__TD_min = np.max(TD_data_full,axis=0),np.min(TD_data_full,axis=0) self.__TD_data_norm_train = tf.constant((TD_data_train - self.__TD_min)/(self.__TD_max - self.__TD_min),dtype=self._dt) @@ -526,7 +526,7 @@ def Save_Relevant_Data(self): fid.write("Architecture: " + " ".join(str(n) for n in self._hidden_layers) + "\n") fid.close() - self.write_SU2_MLP(self._save_dir + "/Model_"+str(self._model_index)+"/"+self._mlp_output_file_name) + self.writeMLPForSU2(self._save_dir + "/Model_"+str(self._model_index)+"/"+self._mlp_output_file_name) return def __Generate_Error_Plots(self): @@ -741,7 +741,7 @@ def CollectPIVars(self): return def GetBoundaryData(self, y_vars=None): - X_boundary, Y_boundary = GetReferenceData(self._filedata_train + "_val.csv", self._controlling_vars, self._train_vars) + X_boundary, Y_boundary = readStateDataFromFile(self._filedata_train + "_val.csv", self._controlling_vars, self._train_vars) self._X_boundary_norm = self.scaler_function_x.transform(X_boundary) self._Y_boundary_norm = self.scaler_function_y.transform(Y_boundary) @@ -749,7 +749,7 @@ def GetBoundaryData(self, y_vars=None): def __SetRhoEProjection(self): - X_val, Y_val = GetReferenceData(self._filedata_train + "_val.csv", self._controlling_vars, [EntropicVars.p.name, EntropicVars.T.name, EntropicVars.dsdrho_e.name, EntropicVars.dsde_rho.name]) + X_val, Y_val = readStateDataFromFile(self._filedata_train + "_val.csv", self._controlling_vars, [EntropicVars.p.name, EntropicVars.T.name, EntropicVars.dsdrho_e.name, EntropicVars.dsde_rho.name]) rho_val = X_val[:, self._controlling_vars.index(EntropicVars.Density.name)] p_val = Y_val[:, 0] @@ -927,7 +927,7 @@ def Save_Relevant_Data(self): fid.write("Architecture: " + " ".join(str(n) for n in self._hidden_layers) + "\n") fid.close() - self.write_SU2_MLP(self._save_dir + "/Model_"+str(self._model_index)+"/"+self._mlp_output_file_name) + self.writeMLPForSU2(self._save_dir + "/Model_"+str(self._model_index)+"/"+self._mlp_output_file_name) return def __Generate_Error_Plots(self): diff --git a/RegressionTests/FGM_MLP/ML_FGM_manifold.py b/RegressionTests/FGM_MLP/ML_FGM_manifold.py index 21f3e2e..66e6f1b 100755 --- a/RegressionTests/FGM_MLP/ML_FGM_manifold.py +++ b/RegressionTests/FGM_MLP/ML_FGM_manifold.py @@ -15,14 +15,13 @@ config.SetFuelDefinition(["H2"], [1.0]) config.SetReactionMechanism("h2o2.yaml") config.SetTransportModel('multicomponent') -config.SetNpConcatenation(200) +config.SetNpConcatenation(244) +config.DefineMixtureStatus(False) config.SetMixtureBounds(0.5, 0.6) config.SetNpMix(2) config.SetUnbTempBounds(300, 350) config.SetNpTemp(6) -config.RunFreeFlames(True) -config.RunBurnerFlames(False) -config.RunEquilibrium(True) +config.setFlameletTypes(["FREEFLAME","EQUILIBRIUM"]) config.AddOutputGroup(['Temperature']) config.SetAlphaExpo(alpha_expo,0) config.SetLRDecay(lr_decay,0) @@ -52,7 +51,7 @@ config.UpdateMLPHyperParams(T) config.PrintBanner() - + if consistent_hp_params: sys.exit(0) else: diff --git a/RegressionTests/FGM_MLP/TrainingHistory_ref.csv b/RegressionTests/FGM_MLP/TrainingHistory_ref.csv index 767d6cc..c53e2aa 100644 --- a/RegressionTests/FGM_MLP/TrainingHistory_ref.csv +++ b/RegressionTests/FGM_MLP/TrainingHistory_ref.csv @@ -1,101 +1,101 @@ epoch,learning_rate,validation_loss_Temperature -0.0,0.002511886414140463,0.003261740882291982 -1.0,0.0024867933243513107,0.0012693000062260348 -2.0,0.00246195076033473,0.0006492836575858172 -3.0,0.0024373566266149282,0.00038054055047048675 -4.0,0.0024130078963935375,0.00030312628312585324 -5.0,0.0023889027070254087,0.00025297128692127445 -6.0,0.0023650380317121744,0.0004976461843269194 -7.0,0.0023414120078086853,0.000392183416680488 -8.0,0.0023180218413472176,0.00025225905367550784 -9.0,0.0022948654368519783,0.0001971796231246489 -10.0,0.0022719402331858873,0.00015681026087631064 -11.0,0.0022492443677037954,0.00023235166377884395 -12.0,0.002226774813607335,0.00020787016267884105 -13.0,0.0022045299410820007,0.00012585795164608035 -14.0,0.002182507188990712,0.00010302080970787644 -15.0,0.0021607044618576765,0.00011043602237047693 -16.0,0.002139119664207101,0.00013361263518323302 -17.0,0.0021177504677325487,0.00011175538300544925 -18.0,0.0020965945441275835,9.405854282469824e-05 -19.0,0.002075650030747056,0.0001050381367239531 -20.0,0.0020549148321151733,0.0001669383019208352 -21.0,0.0020343868527561426,0.00014354491129359948 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+98.0,0.0009411048959009349,1.0434594908571055e-05 +99.0,0.0009317242656834424,1.0235233627938023e-05 diff --git a/RegressionTests/FlameletGeneration/Adiabatic_H2/flamelet_data.ref b/RegressionTests/FlameletGeneration/Adiabatic_H2/flamelet_data.ref index 5859718..aa83fc1 100644 --- a/RegressionTests/FlameletGeneration/Adiabatic_H2/flamelet_data.ref +++ b/RegressionTests/FlameletGeneration/Adiabatic_H2/flamelet_data.ref @@ -1,330 +1,302 @@ 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diff --git a/RegressionTests/FlameletGeneration/Adiabatic_H2/generate_flamelet_data.py b/RegressionTests/FlameletGeneration/Adiabatic_H2/generate_flamelet_data.py index a58a833..bc94d8c 100755 --- a/RegressionTests/FlameletGeneration/Adiabatic_H2/generate_flamelet_data.py +++ b/RegressionTests/FlameletGeneration/Adiabatic_H2/generate_flamelet_data.py @@ -1,13 +1,16 @@ #!/usr/bin/env python3 -import sys -import os from su2dataminer.config import Config_FGM from su2dataminer.generate_data import DataGenerator_Cantera -config = Config_FGM(sys.argv[-1]) -config.SetOutputDir(os.getcwd()) + +config = Config_FGM() +config.SetFuelDefinition(["H2"], [1.0]) +config.SetReactionMechanism("h2o2.yaml") +config.DefineMixtureStatus(False) +config.SetTransportModel("unity-Lewis-number") +config.SaveConfig() DG = DataGenerator_Cantera(config) -DG.ComputeFreeFlames(mix_status=1.0, T_ub=300.0) +DG.computeSingleFlamelet("FREEFLAME", mixture_status=1.0, reactant_temperature=300) diff --git a/RegressionTests/MLPCppwrapper/test_wrapper.py b/RegressionTests/MLPCppwrapper/test_wrapper.py index 62a1913..e2674e5 100755 --- a/RegressionTests/MLPCppwrapper/test_wrapper.py +++ b/RegressionTests/MLPCppwrapper/test_wrapper.py @@ -23,6 +23,7 @@ config.RunBurnerFlames(False) config.RunEquilibrium(True) config.AddOutputGroup(['Temperature']) +config.setFlameletTypes(["FREEFLAME"]) config.SaveConfig() ComputeFlameletData(config) @@ -32,8 +33,8 @@ F.ConcatenateFlameletData() F.CollectBoundaryData() -flamelet_to_test = choice(os.listdir("freeflame_data/phi_0.5/")) -flamelet_data_file = "freeflame_data/phi_0.5/%s" % flamelet_to_test +flamelet_to_test = choice(os.listdir("freeflame_data/phi_0.5000/")) +flamelet_data_file = "freeflame_data/phi_0.5000/%s" % flamelet_to_test with open(flamelet_data_file,'r') as fid: vars_flamelet = fid.readline().strip().split(',') @@ -80,7 +81,7 @@ def calc_error(MLP_output_Tensorflow:np.ndarray[float], MLP_output_MLPCpp:np.nda T.InitializeWeights_and_Biases() T.Preprocessing() MLP_file_header = "MLP_test" - T.write_SU2_MLP(MLP_file_header) + T.writeMLPForSU2(MLP_file_header) output_TensorFlow = T.EvaluateMLP(CV_flamelet_test) a = MLPCppEvaluator() a.AddMLP("%s.mlp" % MLP_file_header) diff --git a/RegressionTests/run_regression.py b/RegressionTests/run_regression.py index d0234cd..e3736f8 100644 --- a/RegressionTests/run_regression.py +++ b/RegressionTests/run_regression.py @@ -53,7 +53,7 @@ def main(): hydrogen_flamelet.config_file = "adiabatic_flamelets.cfg" hydrogen_flamelet.exec_command = "./generate_flamelet_data.py" hydrogen_flamelet.reference_files = ["flamelet_data.ref"] - hydrogen_flamelet.test_files = ["freeflame_data/phi_1.0/freeflamelet_phi1.0_Tu300.0.csv"] + hydrogen_flamelet.test_files = ["freeflame_data/phi_1.0000/Freeflame_phi1.0000_Tu300.0.csv"] test_list_FGM.append(hydrogen_flamelet) FGM_training = TestCase("ML FGM") diff --git a/bin/OptimizeProgressVariable.py b/bin/OptimizeProgressVariable.py index 6f10c6a..14c0210 100755 --- a/bin/OptimizeProgressVariable.py +++ b/bin/OptimizeProgressVariable.py @@ -61,8 +61,6 @@ #---------------------------------------------------------------------------------------------# # Update progress variable definition in the FlameletAI configuration #---------------------------------------------------------------------------------------------# -Config.SetProgressVariableDefinition(pv_species=PVO.GetOptimizedSpecies(), \ - pv_weights=PVO.GetOptimizedWeights()) +PVO.updateProgressVariableInConfig() Config.PrintBanner() -Config.SaveConfig()