Mercurial > repos > pieterlukasse > nist_wrapper
view nist_wrapper.py @ 0:cce6989ed423
new NIST wrapper demo tools
author | pieter.lukasse@wur.nl |
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date | Thu, 22 Jan 2015 16:14:57 +0100 |
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children | c3dc158717fc |
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#!/usr/bin/env python # encoding: utf-8 ''' Module wrapping the NIST MSSEARCH application for matching spectra one or more spectra libraries. ''' import csv import sys import fileinput import urllib2 import time import utils import uuid import os import subprocess from report_generator import ReportGenerator __author__ = "Pieter Lukasse" __contact__ = "pieterlukasse@gmail.com,pieter.lukasse@wur.nl" __copyright__ = "Copyright, 2015" __license__ = "Apache v2" def _prepare_NIST(uuid_value, nist_home_dir, nist_ini_file, spectrum_file, is_wine): ''' executes the following steps: - copy nist_home_dir folder to nist_home_dir+_uuid - copy spectrum_file.msp to ~/.wine/drive_c/NIST_uid - creates nist_home_dir+_uuid/MSSEARCH/AUTOIMP.MSD -> pointing to C:\NIST_uid\MSSEARCH\temp.msd (in case of is_wine) or to nist_home_dir+_uuidM\SSEARCH\temp.msd - creates nist_home_dir+_uuid/MSSEARCH/temp.msd -> pointing to C:\NIST_uid\spectrum_file.msp (in case of is_wine) or to nist_home_dir+_uuid\spectrum_file.msp and the text "10 724" in the second row - copy nistms.INI to nist_home_dir+_uuid/MSSEARCH , overwriting the existing one - in case of is_wine: replace all occurrences of C:\NIST with C:\NIST_uid in this new nistms.INI else: replace all occurrences of C:\NIST with nist_home_dir+_uuid in this new nistms.INI ''' if nist_home_dir.endswith("/") or nist_home_dir.endswith("\\"): nist_home_dir = nist_home_dir[:-1] # small validation for wine scenario if is_wine and not nist_home_dir.endswith("drive_c/NIST"): raise Exception('Error: invalid NIST home. For wine usage NIST home dir must be in the .wine folder and then in drive_c/NIST') new_nist_home = nist_home_dir+uuid_value utils.copy_dir(nist_home_dir, new_nist_home) utils.copy_file(spectrum_file, new_nist_home+"/spectrum_file.msp") # remove old file: os.remove(new_nist_home+"/MSSEARCH/AUTOIMP.MSD") with open(new_nist_home + "/MSSEARCH/AUTOIMP.MSD", "a") as text_file: if is_wine: text_file.write("C:\\NIST" + uuid_value + "\\MSSEARCH\\temp.msd") else: text_file.write(new_nist_home + "\\MSSEARCH\\temp.msd") with open(new_nist_home + "/MSSEARCH/temp.msd", "a") as text_file: if is_wine: text_file.write("C:\\NIST" + uuid_value + "\\spectrum_file.msp\n") else: text_file.write(new_nist_home + "\\spectrum_file.msp\n") text_file.write("10 724") replacement_text = new_nist_home if is_wine: replacement_text = "C:\\NIST" + uuid_value # remove old file os.remove(new_nist_home+"/MSSEARCH/nistms.INI") # make new one o = open(new_nist_home+"/MSSEARCH/nistms.INI","a") #open for append # TODO : this loop/replace below is a bit limited to specific variables...either test different NIST versions or make more generic (harder in case of wine, or we need extra "home in .INI file" parameter): for line in open(nist_ini_file): if "Library Directory=" in line: line = "Library Directory="+ new_nist_home + "\\MSSEARCH\\\n" if "Dir=" in line: line = "Dir="+ replacement_text + "\\MSSEARCH\\\n" o.write(line) o.close() return new_nist_home def _run_NIST(new_nist_home, output_file, is_wine): ''' - run : (wine) new_nist_home/MSSEARCH/nistms$.exe /INSTRUMENT /PAR=2 - monitor : new_nist_home/MSSEARCH/SRCREADY.TXT for content = "1" - when ready: > copy SRCRESLT.TXT to output_file > kill nist process > (optional)remove ~/.wine/drive_c/NIST_uid/ > finish ''' # to avoid conflicts in the orphan process killing (see end of this method), we will # only run NIST again after previous nistms.exe process has been killed: # TODO : solution is currently only for wine (in the windows context the solution is not there yet, but parallel calls are not expected as in windows we only run tests one by one for now) # if is_wine: # while True: # # check if process exists. If not, break loop and continue # pid = utils.get_process_pid("nistms.exe") # if pid == -1: # break # time.sleep(2) # remove old file, if it is there: file_to_monitor = new_nist_home+"/MSSEARCH/SRCREADY.TXT" if os.path.exists(file_to_monitor): os.remove(file_to_monitor) exec_path = new_nist_home + "/MSSEARCH/nistms$.exe" pro = "" if is_wine: print "calling wine with " + exec_path cmd = ["wine "+ exec_path + " /INSTRUMENT /PAR=2"] # The os.setsid() is passed in the argument preexec_fn so # it's run after the fork() and before exec() to run the shell. pro = subprocess.Popen(cmd, stdout=subprocess.PIPE, shell=True, preexec_fn=os.setsid) else: cmd = [ exec_path, "/INSTRUMENT", "/PAR=2"] subprocess.call(cmd) # monitor process by checking state file: while True: # check if SRCREADY.TXT is there already: if os.path.exists(file_to_monitor): break time.sleep(2) # kill process: #p.terminate() - not needed, nistm$ will terminate...nistms.exe is the one that #stays open...and orphan..killing it: if is_wine: # pid = utils.get_process_pid("nistms.exe") # os.kill(pid, 9) os.killpg(pro.pid, 9) else: # windows case: proc_name = "nistms.exe" os.system("taskkill /f /im " + proc_name) # copy SRCRESLT.TXT to output_file result_file = new_nist_home+"/MSSEARCH/SRCRESLT.TXT" utils.copy_file(result_file, output_file) def _create_html_report(output_html_report, output_html_report_files_path, hits_dict, spectra_dict): ''' This report will contain a page that displays essentially the same list as found in the tabular output file (rendered with datatables jquery plugin), with some extra features: - when user clicks on an entry, it should display the query spectrum and the hit spectrum in "head to tail" and "difference" mode (see galaxy/report_example.png) -> the query spectrum can be generated from the data in the input MSP file -> the library "online representative" spectrum can be generated from data returned by http://webbook.nist.gov/cgi/cbook.cgi?JCAMP=C537268&Index=0&Type=Mass , where C537268 in this case is the CAS ID without the '-' separators ''' # step 1 : generate HTML via the jinja template engine # step 1.1: make sure to link the query spectrum data to the corresponding html object for quick rendering when needed html_file = open(output_html_report,'w') html_render = ReportGenerator(os.path.dirname(__file__), 'templates/main_template.html',hits_dict, spectra_dict) html_render.render(html_file) # copy necessary .js files as well: templates_folder = os.path.dirname(__file__) + '/templates/' utils.copy_file(templates_folder + 'spectrum_gen.js', output_html_report_files_path+"/spectrum_gen.js") utils.copy_dir(templates_folder + 'lib', output_html_report_files_path+'/lib' ) utils.copy_dir(templates_folder + 'images', output_html_report_files_path+'/images' ) html_file.close() return None def _get_extra_info_and_link_cols(data_found, data_type_found, query_link): ''' This method will go over the data found and will return a list with the following items: - Experiment details where hits have been found : 'organism', 'tissue','experiment_name','user_name','column_type' - Link that executes same query ''' # set() makes a unique list: organism_set = [] tissue_set = [] experiment_name_set = [] user_name_set = [] column_type_set = [] cas_nr_set = [] if 'organism' in data_found: organism_set = set(data_found['organism']) if 'tissue' in data_found: tissue_set = set(data_found['tissue']) if 'experiment_name' in data_found: experiment_name_set = set(data_found['experiment_name']) if 'user_name' in data_found: user_name_set = set(data_found['user_name']) if 'column_type' in data_found: column_type_set = set(data_found['column_type']) if 'CAS' in data_found: cas_nr_set = set(data_found['CAS']) result = [data_type_found, #To let Excel interpret as link, use e.g. =HYPERLINK("http://stackoverflow.com", "friendly name"): "=HYPERLINK(\""+ query_link + "\", \"Link to entries found in DB \")"] return result # alternative: ? # s = requests.Session() # s.verify = False # #s.auth = (token01, token02) # resp = s.get(url, params={'name': 'anonymous'}, stream=True) # content = resp.content # # transform to dictionary: def _save_data(data_rows, headers, out_csv): ''' Writes tab-separated data to file @param data_rows: dictionary containing merged/enriched dataset @param out_csv: output csv file ''' # Open output file for writing outfile_single_handle = open(out_csv, 'wb') output_single_handle = csv.writer(outfile_single_handle, delimiter="\t") # Write headers output_single_handle.writerow(headers) # Write one line for each row for data_row in data_rows: output_single_handle.writerow(data_row) def _get_metexp_URL(metexp_dblink_file): ''' Read out and return the URL stored in the given file. ''' file_input = fileinput.input(metexp_dblink_file) try: for line in file_input: if line[0] != '#': # just return the first line that is not a comment line: return line finally: file_input.close() def main(): ''' Wrapper main function The input expected is: NIST_HOME dir nistms.INI spectrum_file.msp outputfileName (optional) htmlReportFile (optional) htmlReportFile.files_path ''' seconds_start = int(round(time.time())) nist_home_dir = sys.argv[1] nist_ini_file = sys.argv[2] spectrum_file = sys.argv[3] nist_output_file = sys.argv[4] final_output_file = sys.argv[5] # html report pars: output_html_report = None output_html_report_files_path = None if len(sys.argv) > 6: output_html_report = sys.argv[6] output_html_report_files_path = sys.argv[7] is_wine = False if "wine" in nist_home_dir: is_wine = True uuid_value = str(uuid.uuid4()) # prepare NIST environment for running: new_nist_home = _prepare_NIST(uuid_value, nist_home_dir, nist_ini_file, spectrum_file, is_wine) # run NIST search command: _run_NIST(new_nist_home, nist_output_file, is_wine) # write output tabular: hits_dict = utils.get_nist_out_as_dict(nist_output_file) utils.save_dict_as_tsv(hits_dict, final_output_file) # create report: if len(sys.argv) > 6: spectra_dict = utils.get_spectra_file_as_dict(spectrum_file) _create_html_report(output_html_report, output_html_report_files_path, hits_dict, spectra_dict) #_save_data(enriched_data, headers, output_result) seconds_end = int(round(time.time())) print "Took " + str(seconds_end - seconds_start) + " seconds" if __name__ == '__main__': main()