diff --git a/Snakefile b/Snakefile index 3cd39ff8..2ec9d02a 100644 --- a/Snakefile +++ b/Snakefile @@ -2,11 +2,12 @@ import os from spras import runner import shutil import yaml -from spras.dataset import Dataset -from spras.evaluation import Evaluation from spras.analysis import ml, summary, cytoscape from spras.config.revision import detach_spras_revision import spras.config.config as _config +from spras.dataset import Dataset +from spras.evaluation import Evaluation +from spras.statistics import from_output_pathway, statistics_computation, statistics_options # Snakemake updated the behavior in the 6.5.0 release https://github.com/snakemake/snakemake/pull/1037 # and using the wrong separator prevents Snakemake from matching filenames to the rules that can produce them @@ -292,6 +293,9 @@ rule parse_output: params = reconstruction_params(wildcards.algorithm, wildcards.params).copy() params['dataset'] = input.dataset_file runner.parse_output(detach_spras_revision(_config.config.immutable_files, wildcards.algorithm), input.raw_file, output.standardized_file, params) + # TODO: cache heuristics result, store partial heuristics configuration file + # to allow this rule to update when heuristics change + _config.config.heuristics.validate_graph_from_file(output.standardized_file) # TODO: reuse in the future once we make summary work for mixed graphs. See https://github.com/Reed-CompBio/spras/issues/128 # Collect summary statistics for a single pathway @@ -312,18 +316,48 @@ rule viz_cytoscape: run: cytoscape.run_cytoscape(input.pathways, output.session, container_settings) +# We generate new Snakemake rules for every statistic +# to allow parallel and lazy computation of individual statistics +for keys in statistics_computation.keys(): + pythonic_name = 'generate_' + '_and_'.join([key.lower().replace(' ', '_') for key in keys]) + rule: + # (See https://snakemake.readthedocs.io/en/stable/snakefiles/rules.html#procedural-rule-definition) + name: pythonic_name + input: pathway_file = rules.parse_output.output.standardized_file + output: [SEP.join([out_dir, '{dataset}-{algorithm}-{params}', 'statistics', f'{key}.txt']) for key in keys] + # It is very tempting to use `.items()` instead of `.keys()` above, but + # We instead need to pass keys in via parameters, else the job would use the latest values in the statistics_computation. + # More info is in the procedural rule link ab + params: statistics_names=keys + run: + (Path(input.pathway_file).parent / 'statistics').mkdir(exist_ok=True) + graph = from_output_pathway(input.pathway_file) + for computed, output in zip(statistics_computation[params.statistics_names](graph), output): + Path(output).write_text(str(computed)) + +# We isolate this to a separate input function, as we want to preserve the dictionary structure +def summary_files(wildcards): + return { + algorithm_param: expand( + '{out_dir}{sep}{dataset}-{algorithm_param}{sep}statistics{sep}{statistic}.txt', + out_dir=out_dir, sep=SEP, algorithm_param=algorithm_param, statistic=statistics_options, + dataset=wildcards.dataset + ) for algorithm_param in algorithms_with_params + } # Write a single summary table for all pathways for each dataset rule summary_table: input: # Collect all pathways generated for the dataset pathways = expand('{out_dir}{sep}{{dataset}}-{algorithm_params}{sep}pathway.txt', out_dir=out_dir, sep=SEP, algorithm_params=algorithms_with_params), - dataset_file = SEP.join([out_dir, 'dataset-{dataset}-merged.pickle']) + dataset_file = SEP.join([out_dir, 'dataset-{dataset}-merged.pickle']), + # Collect all possible statistics from the `summary_files` dictionary-based input function + statistics = lambda wildcards: flatten(list(summary_files(wildcards).values())) output: summary_table = SEP.join([out_dir, '{dataset}-pathway-summary.txt']) run: # Load the node table from the pickled dataset file node_table = Dataset.from_file(input.dataset_file).node_table - summary_df = summary.summarize_networks(input.pathways, node_table, algorithm_params, algorithms_with_params) + summary_df = summary.summarize_networks(input.pathways, node_table, algorithm_params, algorithms_with_params, summary_files(wildcards)) summary_df.to_csv(output.summary_table, sep='\t', index=False) # Cluster the output pathways for each dataset diff --git a/spras/analysis/summary.py b/spras/analysis/summary.py index 91ba544a..bdec9bac 100644 --- a/spras/analysis/summary.py +++ b/spras/analysis/summary.py @@ -1,14 +1,17 @@ +import ast +import itertools import json +import os from pathlib import Path -from statistics import median -from typing import Iterable +from typing import Iterable, Mapping -import networkx as nx import pandas as pd +from spras.statistics import from_output_pathway, statistics_options + def summarize_networks(file_paths: Iterable[Path], node_table: pd.DataFrame, algo_params: dict[str, dict], - algo_with_params: list[str]) -> pd.DataFrame: + algo_with_params: list[str], statistics_files: Mapping[str, Iterable[str | os.PathLike]]) -> pd.DataFrame: """ Generate a table that aggregates summary information about networks in file_paths, including which nodes are present in node_table columns. Network directionality is ignored and all edges are treated as undirected. The order of the @@ -18,6 +21,7 @@ def summarize_networks(file_paths: Iterable[Path], node_table: pd.DataFrame, alg @param algo_params: a nested dict mapping algorithm names to dicts that map parameter hashes to parameter combinations. @param algo_with_params: a list of -params- combinations + @param statistics_files: a dictionary from algo_with_params to lists of statistic files with the computed statistics. @return: pandas DataFrame with summary information """ # Ensure that NODEID is the first column @@ -40,52 +44,22 @@ def summarize_networks(file_paths: Iterable[Path], node_table: pd.DataFrame, alg # Iterate through each network file path for index, file_path in enumerate(sorted(file_paths)): - with open(file_path, 'r') as f: - lines = f.readlines()[1:] # skip the header line - # directed or mixed graphs are parsed and summarized as an undirected graph - nw = nx.read_edgelist(lines, data=(('weight', float), ('Direction', str))) + nw = from_output_pathway(file_path) # Save the network name, number of nodes, number edges, and number of connected components nw_name = str(file_path) - number_nodes = nw.number_of_nodes() - number_edges = nw.number_of_edges() - ncc = nx.number_connected_components(nw) - - # Save the max/median degree, average clustering coefficient, and density - if number_nodes == 0: - max_degree = 0 - median_degree = 0.0 - density = 0.0 - else: - degrees = [deg for _, deg in nw.degree()] - max_degree = max(degrees) - median_degree = median(degrees) - density = nx.density(nw) - - cc = list(nx.connected_components(nw)) - # Save the max diameter - # Use diameter only for components with ≥2 nodes (singleton components have diameter 0) - diameters = [ - nx.diameter(nw.subgraph(c).copy()) if len(c) > 1 else 0 - for c in cc - ] - max_diameter = max(diameters, default=0) - # Save the average path lengths - # Compute average shortest path length only for components with ≥2 nodes (undefined for singletons, set to 0.0) - avg_path_lengths = [ - nx.average_shortest_path_length(nw.subgraph(c).copy()) if len(c) > 1 else 0.0 - for c in cc + # We use ast.literal_eval here to convert statistic file outputs to ints or floats depending on their string representation. + # (e.g. "5.0" -> float(5.0), while "5" -> int(5).) + graph_statistics = [ + ast.literal_eval(Path(file).read_text()) for file in + # along with sorting to keep the output stable (this happens again) + sorted(statistics_files[algo_with_params[index]], key=lambda x: statistics_options.index(Path(x).stem)) ] - if len(avg_path_lengths) != 0: - avg_path_len = sum(avg_path_lengths) / len(avg_path_lengths) - else: - avg_path_len = 0.0 - # Initialize list to store current network information - cur_nw_info = [nw_name, number_nodes, number_edges, ncc, density, max_degree, median_degree, max_diameter, avg_path_len] + cur_nw_info = [nw_name, *graph_statistics] # Iterate through each node property and save the intersection with the current network for node_list in nodes_by_col: @@ -107,8 +81,13 @@ def summarize_networks(file_paths: Iterable[Path], node_table: pd.DataFrame, alg # Save the current network information to the network summary list nw_info.append(cur_nw_info) + # Get the list of statistic names by their file names (via finding all requested statistics in the provided files) + current_statistics_options = sorted( + set(Path(file).stem for file in itertools.chain(*statistics_files.values())), + key=lambda x: statistics_options.index(x) + ) # Prepare column names - col_names = ['Name', 'Number of nodes', 'Number of edges', 'Number of connected components', 'Density', 'Max degree', 'Median degree', 'Max diameter', 'Average path length'] + col_names = ['Name', *current_statistics_options] col_names.extend(nodes_by_col_labs) col_names.append('Parameter combination') @@ -120,67 +99,3 @@ def summarize_networks(file_paths: Iterable[Path], node_table: pd.DataFrame, alg ) return nw_info - - -def degree(g): - return dict(g.degree) - -# TODO: redo .run code to work on mixed graphs -# stats is just a list of functions to apply to the graph. -# They should take as input a networkx graph or digraph but may have any output. -# stats = [degree, nx.clustering, nx.betweenness_centrality] - - -# def produce_statistics(g: nx.Graph, s=None) -> dict: -# global stats -# if s is not None: -# stats = s -# d = dict() -# for s in stats: -# sname = s.__name__ -# d[sname] = s(g) -# return d - - -# def load_graph(path: str) -> nx.Graph: -# g = nx.read_edgelist(path, data=(('weight', float), ('Direction',str))) -# return g - - -# def save(data, pth): -# fout = open(pth, 'w') -# fout.write('#node\t%s\n' % '\t'.join([s.__name__ for s in stats])) -# for node in data[stats[0].__name__]: -# row = [data[s.__name__][node] for s in stats] -# fout.write('%s\t%s\n' % (node, '\t'.join([str(d) for d in row]))) -# fout.close() - - -# def run(infile: str, outfile: str) -> None: -# """ -# run function that wraps above functions. -# """ -# # if output directory doesn't exist, make it. -# outdir = os.path.dirname(outfile) -# if not os.path.exists(outdir): -# os.makedirs(outdir) - -# # load graph, produce stats, and write to human-readable file. -# g = load_graph(infile) -# dat = produce_statistics(g) -# save(dat, outfile) - - -# def main(argv): -# """ -# for testing -# """ -# g = load_graph(argv[1]) -# print(g.nodes) -# dat = produce_statistics(g) -# print(dat) -# save(dat, argv[2]) - - -# if __name__ == '__main__': -# main(sys.argv) diff --git a/spras/config/config.py b/spras/config/config.py index 0a4670a4..362ceb8b 100644 --- a/spras/config/config.py +++ b/spras/config/config.py @@ -61,6 +61,8 @@ def __init__(self, raw_config: dict[str, Any]): self.hash_length = parsed_raw_config.hash_length # Container settings used by PRMs. self.container_settings = ProcessedContainerSettings.from_container_settings(parsed_raw_config.containers, self.hash_length) + # The heuristic handler + self.heuristics = parsed_raw_config.heuristics # A nested dict mapping algorithm names to dicts that map parameter hashes to parameter combinations. # Only includes algorithms that are set to be run with 'include: true'. self.algorithm_params: dict[str, dict[str, Any]] = dict() diff --git a/spras/config/heuristics.py b/spras/config/heuristics.py new file mode 100644 index 00000000..52c4839c --- /dev/null +++ b/spras/config/heuristics.py @@ -0,0 +1,105 @@ +import os + +import networkx as nx +from pydantic import BaseModel, ConfigDict + +from spras.interval import Interval +from spras.statistics import compute_statistics, statistics_options + +all = ['GraphHeuristicsError', 'GraphHeuristic'] + +class GraphHeuristicsError(RuntimeError): + """ + Represents an error arising from a graph algorithm output + not meeting the necessary graph heuristisc. + """ + failed_heuristics: list[tuple[str, float | int, list[Interval]]] + + @staticmethod + def format_failed_heuristic(heuristic: tuple[str, float | int, list[Interval]]) -> str: + name, desired, intervals = heuristic + if len(intervals) == 1: + interval_string = str(intervals[0]) + else: + formatted_intervals = ", ".join([str(interval) for interval in intervals]) + interval_string = f"one of the intervals ({formatted_intervals})" + return f"{name} expected {desired} in interval {interval_string}" + @staticmethod + def to_string(failed_heuristics: list[tuple[str, float | int, list[Interval]]]): + formatted_heuristics = [ + GraphHeuristicsError.format_failed_heuristic(heuristic) for heuristic in failed_heuristics + ] + + formatted_heuristics = "\n".join([f"- {formatted_heuristics}" for heuristic in formatted_heuristics]) + return f"The following heuristics failed:\n{formatted_heuristics}" + + def __init__(self, failed_heuristics: list[tuple[str, float | int, list[Interval]]]): + super().__init__(GraphHeuristicsError.to_string(failed_heuristics)) + + self.failed_heuristics = failed_heuristics + + def __str__(self) -> str: + return GraphHeuristicsError.to_string(self.failed_heuristics) + +class GraphHeuristics(BaseModel): + number_of_nodes: Interval | list[Interval] = [] + number_of_edges: Interval | list[Interval] = [] + number_of_connected_components: Interval | list[Interval] = [] + density: Interval | list[Interval] = [] + + max_degree: Interval | list[Interval] = [] + median_degree: Interval | list[Interval] = [] + max_diameter: Interval | list[Interval] = [] + average_path_length: Interval | list[Interval] = [] + + def validate_graph(self, graph: nx.DiGraph): + statistics_dictionary = { + 'Number of nodes': self.number_of_nodes, + 'Number of edges': self.number_of_edges, + 'Number of connected components': self.number_of_connected_components, + 'Density': self.density, + 'Max degree': self.max_degree, + 'Median degree': self.median_degree, + 'Max diameter': self.max_diameter, + 'Average path length': self.average_path_length + } + + # quick assert: is statistics_dictionary exhaustive? + assert set(statistics_dictionary.keys()) == set(statistics_options) + + stats = compute_statistics( + graph, + list(k for k, v in statistics_dictionary.items() if not isinstance(v, list) or len(v) != 0) + ) + + failed_heuristics: list[tuple[str, float | int, list[Interval]]] = [] + for key, value in stats.items(): + intervals = statistics_dictionary[key] + if not isinstance(intervals, list): intervals = [intervals] + + for interval in intervals: + if not interval.mem(value): + failed_heuristics.append((key, value, intervals)) + break + + if len(failed_heuristics) != 0: + raise GraphHeuristicsError(failed_heuristics) + + model_config = ConfigDict(extra='forbid') + + def validate_graph_from_file(self, path: str | os.PathLike): + """ + Takes in a graph produced by PRM#parse_output, + and throws a GraphHeuristicsError if it fails the heuristics in `self`. + """ + # TODO: re-use from summary.py once we have a mixed/hypergraph library + G: nx.DiGraph = nx.read_edgelist(path, data=(('Rank', str), ('Direction', str)), create_using=nx.DiGraph) + + # We explicitly use `list` here to stop add_edge + # from expanding our iterator infinitely. + for source, target, data in list(G.edges(data=True)): + if data["Direction"] == 'U': + G.add_edge(target, source, data=data) + pass + + return self.validate_graph(G) diff --git a/spras/config/schema.py b/spras/config/schema.py index 1a965c75..ad5702a6 100644 --- a/spras/config/schema.py +++ b/spras/config/schema.py @@ -17,6 +17,7 @@ from spras.config.algorithms import AlgorithmUnion from spras.config.container_schema import ContainerSettings from spras.config.dataset import DatasetSchema +from spras.config.heuristics import GraphHeuristics from spras.config.util import CaseInsensitiveEnum, label_validator # Most options here have an `include` property, @@ -122,6 +123,8 @@ class RawConfig(BaseModel): reconstruction_settings: ReconstructionSettings + heuristics: GraphHeuristics = GraphHeuristics() + # We include use_attribute_docstrings here to preserve the docstrings # after attributes at runtime (for future JSON schema generation) model_config = ConfigDict(extra='forbid', use_attribute_docstrings=True) diff --git a/spras/interval.py b/spras/interval.py new file mode 100644 index 00000000..b65f87a7 --- /dev/null +++ b/spras/interval.py @@ -0,0 +1,234 @@ +""" +Utilities for defining inequality intervals (e.g. l < x <= u) + +For graph heuristics, we allow inequality intervals of the form (num) < (id)?. For example, +we can say "1500 <" for "1500 < x", or "1000 < x < 2000", etc. + +[If there is ever a library that does this, we should replace this code with that library.] +""" + +import tokenize +from enum import Enum +from io import BytesIO +from typing import Any, ClassVar, Optional, Self, cast + +from pydantic import model_serializer, model_validator +from pydantic.dataclasses import dataclass + + +class Operand(Enum): + LT = "<" + LTE = "<=" + EQ = "=" + GTE = ">=" + GT = ">" + + @classmethod + def from_str(cls, string: str) -> Optional[Self]: + return next((enum for enum in list(cls) if enum.value == string), None) + + def is_closed(self) -> bool: + """Whether this is a closed inequality. We consider = to be closed.""" + match self: + case Operand.LTE: return True + case Operand.EQ: return True + case Operand.GTE: return True + return False + + def as_closed(self): + """Closes an operand. Eq does not get modified.""" + match self: + case Operand.LT: return Operand.LTE + case Operand.GT: return Operand.GTE + return self + + def as_opened(self): + """Opens an operand. Eq does not get modified.""" + match self: + case Operand.LTE: return Operand.LT + case Operand.GTE: return Operand.GT + return self + + def with_closed(self, closed: bool): return self.as_closed() if closed else self.as_opened() + + def compare(self, left, right) -> bool: + match self: + case Operand.LT: return left < right + case Operand.LTE: return left <= right + case Operand.EQ: return left == right + case Operand.GTE: return left >= right + case Operand.GT: return left > right + + def flip(self): + match self: + case Operand.LT: return Operand.GT + case Operand.LTE: return Operand.GTE + case Operand.EQ: return Operand.EQ + case Operand.GTE: return Operand.LTE + case Operand.GT: return Operand.LT + + @classmethod + def combine(cls, left: Self, right: Self): + """Combines two operands, returning None if the operands don't combine well.""" + match (left, right): + case (Operand.LTE, Operand.LTE): return Operand.LTE + case (Operand.LT, Operand.LTE): return Operand.LT + case (Operand.LTE, Operand.LT): return Operand.LT + case (Operand.LT, Operand.LT): return Operand.LT + case (Operand.EQ, op): return op + case (op, Operand.EQ): return op + case (Operand.GTE, Operand.GTE): return Operand.GTE + case (Operand.GT, Operand.GTE): return Operand.GT + case (Operand.GTE, Operand.GT): return Operand.GT + case (Operand.GT, Operand.GT): return Operand.GT + return None + +@dataclass +class Interval: + EMPTY_STRING: ClassVar[str] = "{empty interval}" + + lower: Optional[float] + upper: Optional[float] + lower_closed: bool + upper_closed: bool + + def mem(self, num: float) -> bool: + if self.lower is not None: + meets_lower = self.lower <= num if self.lower_closed else self.lower < num + else: + meets_lower = True + + if self.upper is not None: + meets_upper = num <= self.upper if self.upper_closed else num < self.upper + else: + meets_upper = True + + return meets_lower and meets_upper + + @classmethod + def single(cls, num: float) -> Self: + return cls(lower=num, upper=num, lower_closed=True, upper_closed=True) + + @classmethod + def left_operand(cls, operand: Operand, num: float) -> Self: + """Creates an interval whose operand is on the left (e.g. <300)""" + match operand: + case Operand.LT: return cls(lower=None, upper=num, lower_closed=False, upper_closed=False) + case Operand.LTE: return cls(lower=None, upper=num, lower_closed=False, upper_closed=True) + case Operand.EQ: return cls.single(num) + case Operand.GTE: return cls(lower=num, upper=None, lower_closed=True, upper_closed=False) + case Operand.GT: return cls(lower=num, upper=None, lower_closed=False, upper_closed=False) + + @classmethod + def right_operand(cls, num: float, operand: Operand) -> Self: + """Creates an interval whose operand is on the right (e.g. 300<)""" + # TODO: remove cast? + return cast(Self, Interval.left_operand(operand.flip(), num)) + + @classmethod + def from_string(cls, input: str) -> Self: + # We can't do a normal string#split here for cases like "1500<" + tokens = [t.string for t in tokenize.tokenize(BytesIO(input.encode('utf-8')).readline) if t.string != ""] + tokens.pop(0) # drop utf-8 indicator + + assert len(tokens) != 0 + + def parse_num(numstr: str) -> Optional[int]: + # Allow pythonic separators + try: + return int(numstr.replace("_", "")) + except: + return None + + def is_id(idstr: str) -> bool: return idstr.isidentifier() + + # Case 1: (id?) operand number + if is_id(tokens[0]): + # No other cases have an id at the beginning: we get rid of it. + tokens.pop(0) + + operand = Operand.from_str(tokens[0]) + if operand is not None: + # (cont.) Case 1: (id?) operand number + number = parse_num(tokens[1]) + assert number is not None, f"found operand {operand.value} and expected a number, but found {tokens[1]} instead." + return cls.left_operand(operand, number) + + # All other cases have a number + number = parse_num(tokens.pop(0)) + assert number is not None, f"expected a number, got {input} instead" + + # Case 2: number + if len(tokens) == 0: + return cls.single(number) + + # All other cases have an operand + operand = Operand.from_str(tokens.pop(0)) + assert operand is not None, f"got {number}, expected an operand afterward." + + # Case 3: number operand (id?) + if len(tokens) == 0 or len(tokens) == 1: + if len(tokens) == 1: assert is_id(tokens[0]) + return cls.right_operand(number, operand) + + # Case 4: number operand id operand number + id = tokens.pop(0) + assert is_id(id), f"got an inequality of the form {number} {operand.value} and expected nothing or another identifier, but got {id} instead." + + second_operand_str = tokens.pop(0) + second_operand = Operand.from_str(second_operand_str) + assert second_operand is not None, f"got an inequality of the form {number} {operand.value} {id} and was expecting an operand, but got {second_operand_str} instead." + + second_number_str = tokens.pop(0) + second_number = parse_num(second_number_str) + assert second_number is not None, f"got an inequality of the form {number} {operand.value} {id} {second_operand.value} and was expecting a number, but got {second_number_str} instead." + + # don't want equals operands in a double inequality (a < b < c) + assert operand is not Operand.EQ and second_operand is not Operand.EQ, f"in a double inequality, neither operand can be '='!" + + # are our two numbers valid? + combined_operand = Operand.combine(operand, second_operand) + assert combined_operand is not None, f"operands {operand.value} and {second_operand.value} must combine well with each other!" + assert combined_operand.compare(number, second_number), f"{number} {operand.value} {second_number} does not hold!" + + if combined_operand.as_opened() == Operand.LT: + return cls( + lower=number, + upper=second_number, + lower_closed=operand.is_closed(), + upper_closed=second_operand.is_closed() + ) + else: + return cls( + lower=second_number, + upper=number, + lower_closed=second_operand.is_closed(), + upper_closed=operand.is_closed() + ) + + def __str__(self) -> str: + if self.lower is None and self.upper is None: return Interval.EMPTY_STRING + if self.lower is None: + return Operand.LT.with_closed(self.upper_closed).value + " " + str(self.upper) + if self.upper is None: + return str(self.lower) + " " + Operand.LT.with_closed(self.lower_closed).value + + if self.lower == self.upper and self.lower_closed and self.upper_closed: return str(self.lower) + + return str(self.lower) + " " + Operand.LT.with_closed(self.lower_closed).value + " x " \ + + Operand.LT.with_closed(self.upper_closed).value + " " + str(self.upper) + + def __repr__(self) -> str: + return f"Interval[{str(self)}]" + + # For parsing Intervals automatically with pydantic. + @model_validator(mode="before") + @classmethod + def from_literal(cls, data: Any) -> Any: + if isinstance(data, int) or isinstance(data, float) or isinstance(data, str): + return vars(cls.from_string(str(data))) + return data + + @model_serializer(mode='plain') + def serialize_model(self) -> str: + return str(self) diff --git a/spras/statistics.py b/spras/statistics.py new file mode 100644 index 00000000..f303c8a8 --- /dev/null +++ b/spras/statistics.py @@ -0,0 +1,75 @@ +""" +Graph statistics, used to power summary.py. + +We allow for arbitrary computation of any specific statistic on some graph, +computing more than necessary if we have dependencies. See the top level +`statistics_computation` dictionary for usage. + +To make the statistics allow directed graph input, they will always take +in a networkx.DiGraph, which contains even more information, even though +the underlying graph may be just as easily represented by networkx.Graph. +""" + +import itertools +from statistics import median +from typing import Callable + +import networkx as nx + + +def compute_degree(graph: nx.DiGraph) -> tuple[int, float]: + """ + Computes the (max, median) degree of a `graph`. + """ + # number_of_nodes is a cheap call + if graph.number_of_nodes() == 0: + return (0, 0.0) + else: + degrees = [deg for _, deg in graph.degree()] + return max(degrees), median(degrees) + +def compute_on_cc(directed_graph: nx.DiGraph) -> tuple[int, float]: + # We convert our directed_graph to an undirected graph as networkx (reasonably) does + # not allow for computing the connected components of a directed graph, but the connected + # component count still is a useful statistic for us. + graph: nx.Graph = directed_graph.to_undirected() + cc = list(nx.connected_components(graph)) + # Save the max diameter + # Use diameter only for components with ≥2 nodes (singleton components have diameter 0) + diameters = [ + nx.diameter(graph.subgraph(c).copy()) if len(c) > 1 else 0 + for c in cc + ] + max_diameter = max(diameters, default=0) + + # Save the average path lengths + # Compute average shortest path length only for components with ≥2 nodes (undefined for singletons, set to 0.0) + avg_path_lengths = [ + nx.average_shortest_path_length(graph.subgraph(c).copy()) if len(c) > 1 else 0.0 + for c in cc + ] + + if len(avg_path_lengths) != 0: + avg_path_len = sum(avg_path_lengths) / len(avg_path_lengths) + else: + avg_path_len = 0.0 + + return max_diameter, avg_path_len + +# The type signature here is meant to be 'an n-tuple has n-outputs.' +statistics_computation: dict[tuple[str, ...], Callable[[nx.DiGraph], tuple[float | int, ...]]] = { + ('Number of nodes',): lambda graph : (graph.number_of_nodes(),), + ('Number of edges',): lambda graph : (graph.number_of_edges(),), + ('Number of connected components',): lambda graph : (nx.number_connected_components(graph.to_undirected()),), + ('Density',): lambda graph : (nx.density(graph),), + ('Max degree', 'Median degree'): compute_degree, + ('Max diameter', 'Average path length'): compute_on_cc, +} + +# All of the keys inside statistics_computation, flattened. +statistics_options: list[str] = list(itertools.chain(*(list(key) for key in statistics_computation.keys()))) + +def from_output_pathway(lines) -> nx.Graph: + with open(lines, 'r') as f: + next(f) # skip the header line + return nx.read_edgelist(f, data=(('Rank', int), ('Direction', str)), delimiter='\t') diff --git a/test/analysis/input/egfr.yaml b/test/analysis/input/egfr.yaml index c9ed5f73..77c3bedf 100644 --- a/test/analysis/input/egfr.yaml +++ b/test/analysis/input/egfr.yaml @@ -31,3 +31,6 @@ datasets: reconstruction_settings: locations: reconstruction_dir: "test/analysis/input/run/egfr" +analysis: + summary: + include: true diff --git a/test/analysis/input/example.yaml b/test/analysis/input/example.yaml index 1a4514c0..15f4a69b 100644 --- a/test/analysis/input/example.yaml +++ b/test/analysis/input/example.yaml @@ -48,3 +48,6 @@ gold_standards: reconstruction_settings: locations: reconstruction_dir: "test/analysis/input/run/example" +analysis: + summary: + include: true diff --git a/test/analysis/test_summary.py b/test/analysis/test_summary.py index b548b808..30397099 100644 --- a/test/analysis/test_summary.py +++ b/test/analysis/test_summary.py @@ -1,5 +1,4 @@ import filecmp -import shutil import subprocess from pathlib import Path @@ -32,7 +31,7 @@ def snakemake_output(request): param = request.param subprocess.run(["snakemake", "--cores", "1", "--configfile", f"test/analysis/input/{param}.yaml"]) yield param # this runs the test itself: once this is passed, we go to test cleanup. - shutil.rmtree(f"test/analysis/input/run/{param}") + # shutil.rmtree(f"test/analysis/input/run/{param}") class TestSummary: @classmethod @@ -56,12 +55,15 @@ def test_example_networks(self, snakemake_output): algorithms_with_params = [f'{algorithm}-params-{params_hash}' for algorithm, param_combos in algorithm_params.items() for params_hash in param_combos.keys()] - example_network_files = (INPUT_DIR / "run" / snakemake_output).rglob("pathway.txt") + network_files = (INPUT_DIR / "run" / snakemake_output).rglob("pathway.txt") + statistics_folders = [Path(file) for file in (INPUT_DIR / "run" / snakemake_output).rglob("**/statistics") if Path(file).name == "statistics"] + # We do some string fiddling here to make sure the folder matches up with algorithms_with_params. This may be susceptible to a good refactor. + statistics_files = {"-".join(folder.parent.stem.split("-")[1:]): list(folder.glob("*.txt")) for folder in statistics_folders} out_path = Path(OUT_DIR, f"test_{snakemake_output}_summary.txt") out_path.unlink(missing_ok=True) - summarize_out = summarize_networks(example_network_files, example_node_table, algorithm_params, - algorithms_with_params) + summarize_out = summarize_networks(network_files, example_node_table, algorithm_params, + algorithms_with_params, statistics_files) # We do some post-processing to ensure that we get a stable summarize_out, since the attached hash # is subject to variation (especially in testing) whenever the SPRAS commit revision gets changed summarize_out["Parameter combination"] = summarize_out["Parameter combination"].astype(str) diff --git a/test/heuristics/__init__.py b/test/heuristics/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/test/heuristics/fixtures/empty.txt b/test/heuristics/fixtures/empty.txt new file mode 100644 index 00000000..e69de29b diff --git a/test/heuristics/fixtures/nonempty.txt b/test/heuristics/fixtures/nonempty.txt new file mode 100644 index 00000000..8e9f8ac9 --- /dev/null +++ b/test/heuristics/fixtures/nonempty.txt @@ -0,0 +1 @@ +A B 1 D diff --git a/test/heuristics/fixtures/undirected.txt b/test/heuristics/fixtures/undirected.txt new file mode 100644 index 00000000..627d3007 --- /dev/null +++ b/test/heuristics/fixtures/undirected.txt @@ -0,0 +1 @@ +A B 1 U diff --git a/test/heuristics/test_heuristics.py b/test/heuristics/test_heuristics.py new file mode 100644 index 00000000..8011f537 --- /dev/null +++ b/test/heuristics/test_heuristics.py @@ -0,0 +1,27 @@ +from pathlib import Path + +import pytest + +from spras.config.heuristics import GraphHeuristics, GraphHeuristicsError + +FIXTURES_DIR = Path('test', 'heuristics', 'fixtures') + +class TestHeuristics: + def parse(self, heuristics: dict) -> GraphHeuristics: + return GraphHeuristics.model_validate(heuristics) + + def test_nonempty(self): + self.parse({ 'number_of_nodes': '>0', 'number_of_edges': '1' } + ).validate_graph_from_file(FIXTURES_DIR / 'nonempty.txt') + + def test_empty(self): + self.parse({ 'number_of_nodes': '<1' } + ).validate_graph_from_file(FIXTURES_DIR / 'empty.txt') + + with pytest.raises(GraphHeuristicsError): + self.parse({ 'number_of_nodes': '0<' } + ).validate_graph_from_file(FIXTURES_DIR / 'empty.txt') + + def test_undirected(self): + self.parse({ 'number_of_nodes': '1 < x < 3', 'number_of_edges': 2 } + ).validate_graph_from_file(FIXTURES_DIR / 'undirected.txt') diff --git a/test/test_interval.py b/test/test_interval.py new file mode 100644 index 00000000..1481d1a7 --- /dev/null +++ b/test/test_interval.py @@ -0,0 +1,21 @@ +from spras.interval import Interval + + +class TestInterval: + def test_number(self): + assert Interval.single(5) == Interval(lower=5, upper=5, lower_closed=True, upper_closed=True) + assert Interval.from_string("5") == Interval.single(5) + + def test_interval_gt_0(self): + assert Interval.from_string(">0") == Interval(lower=0, upper=None, lower_closed=False, upper_closed=False) + + def test_string_permutations(self): + assert Interval.from_string("<5") == Interval.from_string("< 5") + assert Interval.from_string("5<") == Interval.from_string("5 < x") + assert Interval.from_string("6<") == Interval.from_string("x > 6") + assert Interval.from_string("100 <") == Interval.from_string(">100") + assert Interval.from_string("200 >= x > 100") == Interval.from_string("100 < x <= 200") + + def test_orientation(self): + assert Interval.from_string("10<").upper is None + assert Interval.from_string("10<").lower == 10.0