Mercurial > repos > galaxyp > proteinpilot
view proteinpilot_wrapper.py @ 6:b3cf7d7dadc1
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author | galaxyp |
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date | Tue, 30 Sep 2014 10:45:56 -0400 |
parents | 790d80981060 |
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#!/usr/bin/env python import optparse import os import sys import tempfile import subprocess import time import shutil import logging from xml.sax.saxutils import escape log = logging.getLogger(__name__) DEBUG = True working_directory = os.getcwd() tmp_stderr_name = tempfile.NamedTemporaryFile(dir=working_directory, suffix='.stderr').name tmp_stdout_name = tempfile.NamedTemporaryFile(dir=working_directory, suffix='.stdout').name def stop_err(msg): sys.stderr.write("%s\n" % msg) sys.exit() def read_stderr(): stderr = '' if(os.path.exists(tmp_stderr_name)): with open(tmp_stderr_name, 'rb') as tmp_stderr: buffsize = 1048576 try: while True: stderr += tmp_stderr.read(buffsize) if not stderr or len(stderr) % buffsize != 0: break except OverflowError: pass return stderr def execute(command, stdin=None): try: with open(tmp_stderr_name, 'wb') as tmp_stderr: with open(tmp_stdout_name, 'wb') as tmp_stdout: proc = subprocess.Popen(args=command, shell=True, stderr=tmp_stderr.fileno(), stdout=tmp_stdout.fileno(), stdin=stdin, env=os.environ) returncode = proc.wait() if returncode != 0: raise Exception("Program returned with non-zero exit code %d. stderr: %s" % (returncode, read_stderr())) finally: print open(tmp_stderr_name, "r").read(64000) print open(tmp_stdout_name, "r").read(64000) def delete_file(path): if os.path.exists(path): try: os.remove(path) except: pass def delete_directory(directory): if os.path.exists(directory): try: shutil.rmtree(directory) except: pass def symlink(source, link_name): import platform if platform.system() == 'Windows': try: import win32file win32file.CreateSymbolicLink(source, link_name, 1) except: shutil.copy(source, link_name) else: os.symlink(source, link_name) def copy_to_working_directory(data_file, relative_path): if os.path.abspath(data_file) != os.path.abspath(relative_path): shutil.copy(data_file, relative_path) return relative_path def __main__(): run_script() #ENDTEMPLATE from string import Template METHOD_TEMPLATE = """<UISETTINGS> <UI_SAMPLE_TYPE>$sample_type</UI_SAMPLE_TYPE> <UI_QUANT_TYPE>$quant_type</UI_QUANT_TYPE> <UI_BACKGROUND_CORRECTION>$background_correction</UI_BACKGROUND_CORRECTION> <UI_BIAS_CORRECTION>$bias_correction</UI_BIAS_CORRECTION> <UI_CYS_ALKYLATION>$cys_alkylation</UI_CYS_ALKYLATION> <UI_DIGESTION>$digestion</UI_DIGESTION> <UI_SPECIAL_FACTOR>$special_factors</UI_SPECIAL_FACTOR> <UI_INSTRUMENT>$instrument</UI_INSTRUMENT> <UI_SPECIES></UI_SPECIES> <UI_USER_NAME></UI_USER_NAME> <UI_MACHINE_NAME></UI_MACHINE_NAME> <UI_START_TIME></UI_START_TIME> <UI_SEARCH_ID></UI_SEARCH_ID> <UI_ID_FOCUS>$search_foci</UI_ID_FOCUS> <UI_SEARCH_EFFORT>$search_effort</UI_SEARCH_EFFORT> <UI_SEARCH_RESOURCE>$database_name</UI_SEARCH_RESOURCE> <UI_MIN_UNUSED_PROTSCORE>$min_unused_protscore</UI_MIN_UNUSED_PROTSCORE> <UI_PSPEP>$pspep</UI_PSPEP> <UI_MAX_QUANT_LABELS>$max_quant_labels</UI_MAX_QUANT_LABELS> $quant_labels </UISETTINGS> """ quant_special_cases = { "iTRAQ 4plex (Peptide Labeled)": "iTRAQ4PLEX", "iTRAQ 4plex (Protein Labeled)": "iTRAQ4PLEX", "iTRAQ 8plex (Peptide Labeled)": "iTRAQ8PLEX", "iTRAQ 8plex (Protein Labeled)": "iTRAQ8PLEX", "mTRAQ (Peptide Labeled - M00, M04)": "mTRAQ_0-4", "mTRAQ (Peptide Labeled - M00, M08)": "mTRAQ_0-8", "mTRAQ (Peptide Labeled - M04, M08)": "mTRAQ_4-8", "mTRAQ (Peptide Labeled - M00, M04, M08)": "mTRAQ_0-4-8", "Proteolytic O-18 labeling": "Proteolytic O-18 v O-16", "Cleavable ICAT": "ICAT9", "ICPL Light, Heavy (Peptide Labeled)": "ICPL peptide", "ICPL Light, Heavy (Protein Labeled)": "ICPL protein", } def parse_groups(inputs_file, group_parts=["group"], input_parts=["name", "path"]): inputs_lines = [line.strip() for line in open(inputs_file, "r").readlines()] inputs_lines = [line for line in inputs_lines if line and not line.startswith("#")] cur_group = None i = 0 group_prefixes = ["%s:" % group_part for group_part in group_parts] input_prefixes = ["%s:" % input_part for input_part in input_parts] groups = {} while i < len(inputs_lines): line = inputs_lines[i] if line.startswith(group_prefixes[0]): # Start new group cur_group = line[len(group_prefixes[0]):] group_data = {} for j, group_prefix in enumerate(group_prefixes): group_line = inputs_lines[i + j] group_data[group_parts[j]] = group_line[len(group_prefix):] i += len(group_prefixes) elif line.startswith(input_prefixes[0]): input = [] for j, input_prefix in enumerate(input_prefixes): part_line = inputs_lines[i + j] part = part_line[len(input_prefixes[j]):] input.append(part) if cur_group not in groups: groups[cur_group] = {"group_data": group_data, "inputs": []} groups[cur_group]["inputs"].append(input) i += len(input_prefixes) else: # Skip empty line i += 1 return groups def get_env_property(name, default): if name in os.environ: return os.environ[name] else: return default def build_quant_label(reagent, quant_type="Not Used", treatment="", minus2="0", minus1="0", plus1="0", plus2="0"): return { "reagent": reagent, "type": quant_type, "treatment": treatment, "minus2": minus2, "minus1": minus1, "plus1": plus1, "plus2": plus2, } def build_quant_labels(options, quant_type): if quant_type == "iTRAQ8PLEX": return [ build_quant_label("iTRAQ113", plus1="6.89", plus2="0.24"), build_quant_label("iTRAQ114", minus1="0.94", plus1="5.9", plus2="0.16"), build_quant_label("iTRAQ115", minus1="1.88", plus1="4.9", plus2="0.1"), build_quant_label("iTRAQ116", minus1="2.82", plus1="3.9", plus2="0.07"), build_quant_label("iTRAQ117", minus2="0.06", minus1="3.77", plus1="2.88"), build_quant_label("iTRAQ118", minus2="0.09", minus1="4.71", plus1="1.91"), build_quant_label("iTRAQ119", minus2="0.14", minus1="5.66", plus1="0.87"), build_quant_label("iTRAQ121", minus2="0.27", minus1="7.44", plus1="0.18"), ] elif quant_type == "iTRAQ4PLEX": return [ build_quant_label("iTRAQ114", minus1="1.00", plus1="5.9", plus2="0.20"), build_quant_label("iTRAQ115", minus1="2.00", plus1="5.6", plus2="0.1"), build_quant_label("iTRAQ116", minus1="3.00", plus1="4.5", plus2="0.1"), build_quant_label("iTRAQ117", minus2="0.10", minus1="4.00", plus1="3.50", plus2="0.1"), ] else: return [] def join_quant_labels(labels): template = '<QUANT_LABEL_SETTING reagent="$reagent" type="$type" treatment="$treatment" minus2="$minus2" minus1="$minus1" plus1="$plus1" plus2="$plus2"/>' return "\n".join([Template(template).substitute(quant_label) for quant_label in labels]) def handle_sample_type(options, parameter_dict): sample_type = options.sample_type if sample_type in quant_special_cases: quant_type = quant_special_cases[sample_type] else: quant_type = sample_type if options.quantitative.upper() != "TRUE": quant_type = "" parameter_dict["sample_type"] = sample_type parameter_dict["quant_type"] = quant_type parameter_dict["quant_labels"] = join_quant_labels(build_quant_labels(options, quant_type)) def setup_database(options): PROTEINPILOT_DATABASE_DIR = get_env_property("PROTEIN_PILOT_DATABASE_FOLDER", "C:\\AB SCIEX\\ProteinPilot Data\\SearchDatabases") database_path = options.database database_name = options.database_name database_name = database_name.replace(" ", "_") (database_basename, extension) = os.path.splitext(database_name) base = os.path.join(PROTEINPILOT_DATABASE_DIR, "gx_%s" % database_basename) database_destination = get_unique_path(base, ".fasta") symlink(database_path, database_destination) return (database_destination, os.path.basename(os.path.splitext(database_destination)[0])) def extract_list(parameter): if parameter == None or parameter == "None": parameter = "" return parameter.replace(",", ";") def setup_methods(options): ## Setup methods file (database_path, database_name) = setup_database(options) special_factors = extract_list(options.special_factors) search_foci = extract_list(options.search_foci) method_parameters = { "background_correction": options.background_correction, "bias_correction": options.bias_correction, "cys_alkylation": options.cys_alkylation, "digestion": options.digestion, "instrument": options.instrument, "search_effort": options.search_effort, "search_foci": search_foci, "pspep": options.pspep, "min_unused_protscore": options.min_unused_protscore, "max_quant_labels": "3", "database_name": database_name, "quantitative": options.quantitative, "special_factors": special_factors } handle_sample_type(options, method_parameters) method_contents = Template(METHOD_TEMPLATE).substitute(method_parameters) PROTEINPILOT_METHODS_DIR = get_env_property("PROTEIN_PILOT_METHODS_FOLDER", "C:\\ProgramData\\AB SCIEX\\ProteinPilot\\ParagonMethods\\") methods_name = "gx_%s" % os.path.split(os.getcwd())[-1] methods_path = os.path.join(PROTEINPILOT_METHODS_DIR, "%s.xml" % methods_name) open(methods_path, "w").write(method_contents) return (methods_name, methods_path, database_path) def setup_inputs(inputs): links = [] for input_data in inputs: input_name = input_data[0] input = input_data[1] if DEBUG: print "Processing input %s with name %s and size %d" % (input, input_name, os.stat(input).st_size) if not input_name.upper().endswith(".MGF"): input_name = "%s.mgf" % input_name link_path = os.path.abspath(input_name) symlink(input, link_path) links.append(link_path) return ",".join(["<DATA type=\"MGF\" filename=\"%s\" />" % escape(link) for link in links]) def get_unique_path(base, extension): """ """ return "%s_%d%s" % (base, int(time.time() * 1000), extension) def move_pspep_output(options, destination, suffix): if destination: source = "%s__FalsePositiveAnalysis__%s.csv" % (options.output, suffix) shutil.move(source, destination) def run_script(): parser = optparse.OptionParser() parser.add_option("--input_config") parser.add_option("--database") parser.add_option("--database_name") parser.add_option("--instrument") parser.add_option("--sample_type") # TODO: Restrict values parser.add_option("--bias_correction", default="False") parser.add_option("--background_correction", default="False") parser.add_option("--cys_alkylation", default="None") parser.add_option("--digestion", default="Trypsin") parser.add_option("--special_factors", default="") parser.add_option("--search_foci", default="") parser.add_option("--search_effort", default="Rapid") parser.add_option("--min_unused_protscore", default="3") parser.add_option("--quantitative", default="False") parser.add_option("--pspep", default="TRUE") parser.add_option("--output") parser.add_option("--output_methods") #parser.add_option("--output_pspep_peptide", default="") #parser.add_option("--output_pspep_protein", default="") #parser.add_option("--output_pspep_spectra", default="") parser.add_option("--output_pspep_report", default="") (options, args) = parser.parse_args() (methods_name, methods_path, database_path) = setup_methods(options) try: group_file = "%s.group" % options.output input_contents_template = """<PROTEINPILOTPARAMETERS> <METHOD name="$methods_name" /> $inputs <RESULT filename="$output" /> </PROTEINPILOTPARAMETERS>""" input_config = options.input_config group_data = parse_groups(input_config) group_values = group_data.values() # Not using groups right now. assert len(group_values) == 1, len(group_values) inputs = group_data.values()[0]["inputs"] input_parameters = { "inputs": setup_inputs(inputs), "output": group_file, "methods_name": methods_name } input_contents = Template(input_contents_template).substitute(input_parameters) open("input.xml", "w").write(input_contents) protein_pilot_path = get_env_property("PROTEIN_PILOT_PATH", "") if protein_pilot_path and not protein_pilot_path.endswith("\\"): protein_pilot_path = "%s" % protein_pilot_path execute("%sProteinPilot.exe input.xml" % protein_pilot_path) shutil.move(group_file, options.output) #move_pspep_output(options, options.output_pspep_spectra, "SpectralLevelData") #move_pspep_output(options, options.output_pspep_peptide, "DistinctPeptideLevelData") #move_pspep_output(options, options.output_pspep_protein, "ProteinLevelData") if options.output_pspep_report: source = "%s__FDR.xlsx" % (options.output) shutil.move(source, options.output_pspep_report) shutil.move(methods_path, options.output_methods) finally: delete_file(database_path) delete_file(methods_path) if __name__ == '__main__': __main__()