Mercurial > repos > galaxyp > msconvert

annotate msconvert_wrapper.py @ 6:6b6bba73eadb draft

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planemo upload commit d56659dd48f8c554a832787e71aca6ae65c90848
author galaxyp
date Tue, 14 Mar 2017 16:52:39 -0400
parents 637e309295cf
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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ab59b1826345 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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1 #!/usr/bin/env python
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2 import optparse
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3 import os
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4 import sys
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5 import tempfile
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6 import shutil
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7 import subprocess
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8 import re
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9 import logging
6
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10 import shlex
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12 assert sys.version_info[:2] >= (2, 6)
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14 log = logging.getLogger(__name__)
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15 working_directory = os.getcwd()
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16 tmp_stderr_name = tempfile.NamedTemporaryFile(dir=working_directory, suffix='.stderr').name
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17 tmp_stdout_name = tempfile.NamedTemporaryFile(dir=working_directory, suffix='.stdout').name
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20 def stop_err(msg):
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21 sys.stderr.write("%s\n" % msg)
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22 sys.exit()
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25 def read_stderr():
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26 stderr = ''
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27 if(os.path.exists(tmp_stderr_name)):
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28 with open(tmp_stderr_name, 'rb') as tmp_stderr:
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29 buffsize = 1048576
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30 try:
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31 while True:
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32 stderr += tmp_stderr.read(buffsize)
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33 if not stderr or len(stderr) % buffsize != 0:
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34 break
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35 except OverflowError:
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36 pass
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37 return stderr
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40 def execute(command, stdin=None):
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41 try:
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42 with open(tmp_stderr_name, 'wb') as tmp_stderr:
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43 with open(tmp_stdout_name, 'wb') as tmp_stdout:
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44 args = shlex.split(command) # handle proper splitting of quoted args
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45 proc = subprocess.Popen(args=args, shell=False, stderr=tmp_stderr.fileno(), stdout=tmp_stdout.fileno(), stdin=stdin, env=os.environ)
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46 returncode = proc.wait()
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47 if returncode != 0:
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48 raise Exception("Program returned with non-zero exit code %d. stderr: %s" % (returncode, read_stderr()))
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49 finally:
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50 print(( open(tmp_stderr_name, "r").read() ))
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51 print(( open(tmp_stdout_name, "r").read() ))
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52
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54 def delete_file(path):
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55 if os.path.exists(path):
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56 try:
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57 os.remove(path)
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58 except:
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59 pass
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61
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62 def delete_directory(directory):
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63 if os.path.exists(directory):
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64 try:
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65 shutil.rmtree(directory)
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66 except:
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67 pass
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70 def symlink(source, link_name):
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71 import platform
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72 if platform.system() == 'Windows':
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73 try:
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74 import win32file
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75 win32file.CreateSymbolicLink(source, link_name, 1)
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76 except:
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77 shutil.copy(source, link_name)
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78 else:
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79 os.symlink(source, link_name)
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80
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81
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82 def copy_to_working_directory(data_file, relative_path):
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83 if os.path.abspath(data_file) != os.path.abspath(relative_path):
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84 symlink(data_file, relative_path)
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85 return relative_path
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86
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87
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88 def __main__():
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89 run_script()
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91 #ENDTEMPLATE
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92
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93 to_extensions = ['mzML', 'mzXML', 'unindexed_mzML', 'unindexed_mzXML', 'mgf', 'mz5', 'txt', 'ms2', 'cms2']
0
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95
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96 def str_to_bool(v):
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97 """ From http://stackoverflow.com/questions/715417/converting-from-a-string-to-boolean-in-python """
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98 return v.lower() in ["yes", "true", "t", "1"]
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99
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100
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101 def _add_filter(filters_file, contents):
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102 filters_file.write("filter=%s\n" % contents)
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103
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104
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105 def _skip_line(options, file_num, line_parts):
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106 file_num_column = options.filter_table_file_column
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107 if not file_num_column:
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108 return False
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109 else:
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110 target_file_num_val = str(file_num).strip()
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111 query_file_num_val = line_parts[int(file_num_column) - 1].strip()
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112 #print "target %s, query %s" % (target_file_num_val, query_file_num_val)
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113 return target_file_num_val != query_file_num_val
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114
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115
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116 def _read_table_numbers(path, options, file_num=None):
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117 unique_numbers = set([])
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118 column_num = options.filter_table_column
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119 input = open(path, "r")
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120 first_line = True
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121 for line in input:
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122 if not line:
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123 continue
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124 line = line.strip()
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125 if line.startswith("#"):
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126 first_line = False
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127 continue
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128 if column_num == None:
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129 column = line
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130 else:
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131 line_parts = line.split("\t")
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132 if _skip_line(options, file_num, line_parts):
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133 continue
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134 column = line_parts[int(column_num) - 1]
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135 match = re.match("\d+", column)
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136 if match:
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137 unique_numbers.add(int(match.group()))
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138 first_line = False
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139 return unique_numbers
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140
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141
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142 def shellquote(s):
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143 return '"' + s.replace('"', '\\"') + '"'
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144
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145
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146 def _add_filter_line_from_file(filter_file, options, file_num=None):
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147 file = options.filter_table
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148 if not file:
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149 return
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150 numbers = _read_table_numbers(file, options, file_num)
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151 msconvert_int_set = " ".join([str(number) for number in numbers])
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152 filter_type = options.filter_table_type
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153 if filter_type == 'number':
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154 filter_prefix = 'scanNumber'
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155 else:
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156 filter_prefix = 'index'
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157 _add_filter(filter_file, "%s %s" % (filter_prefix, msconvert_int_set))
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158
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159
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160 def _create_filters_file(options, file_num=None, debug=False):
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161 suffix = "" if not file_num else str(file_num)
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162 filters_file_path = "filters%s" % suffix
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163 filters_file = open(filters_file_path, "w")
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164 if options.filters_file:
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165 filters_file.write(open(options.filters_file, "r").read())
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166 for filter in options.filter:
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167 _add_filter(filters_file, filter)
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168 _add_filter_line_from_file(filters_file, options, file_num=file_num)
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169
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170 filters_file.close()
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171 if debug:
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172 print(( open(filters_file_path, "r").read() ))
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173 return filters_file_path
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174
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175
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176 def _build_base_cmd(options,args=None):
0
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177 to_extension = options.toextension
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178 if to_extension.startswith("unindexed_"):
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179 to_extension = to_extension[len("unindexed_"):]
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180 to_params = "--noindex"
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181 else:
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182 to_params = ""
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183 cmd = "msconvert --%s %s" % (to_extension, to_params)
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184 if args:
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185 cmd = "%s %s" % (cmd, ' '.join(args))
0
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186 if str_to_bool(options.zlib):
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187 cmd = "%s %s" % (cmd, "--zlib")
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188 if options.binaryencoding:
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189 cmd = "%s --%s" % (cmd, options.binaryencoding)
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190 if options.mzencoding:
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191 cmd = "%s --mz%s" % (cmd, options.mzencoding)
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192 if options.intensityencoding:
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193 cmd = "%s --inten%s" % (cmd, options.intensityencoding)
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194 return cmd
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195
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196
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197 def _run(base_cmd, output_dir='output', inputs=[], debug=False):
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198 inputs_as_str = " ".join(['%s' % shellquote(input) for input in inputs])
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199 os.mkdir(output_dir)
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200 cmd = "%s -o %s %s" % (base_cmd, shellquote(output_dir), inputs_as_str)
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201 if debug:
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202 print(cmd)
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203 execute(cmd)
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204 output_files = os.listdir(output_dir)
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205 assert len(output_files) == 1
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206 output_file = output_files[0]
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207 return os.path.join(output_dir, output_file)
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208
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209
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210 def run_script():
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211 parser = optparse.OptionParser()
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212 parser.add_option('--input', dest='inputs', action='append', default=[])
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213 parser.add_option('--input_name', dest='input_names', action='append', default=[])
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214 parser.add_option('--implicit', dest='implicits', action='append', default=[], help='input files that should NOT be on the msconvert command line.')
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215 parser.add_option('--ident', dest='idents', action='append', default=[])
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216 parser.add_option('--ident_name', dest='ident_names', action='append', default=[])
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217 parser.add_option('--output', dest='output')
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218 parser.add_option('--refinement', dest='refinement')
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219 parser.add_option('--fromextension', dest='fromextension')
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220 parser.add_option('--toextension', dest='toextension', default='mzML', choices=to_extensions)
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221 parser.add_option('--binaryencoding', dest='binaryencoding', choices=['32', '64'])
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222 parser.add_option('--mzencoding', dest='mzencoding', choices=['32', '64'])
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223 parser.add_option('--intensityencoding', dest='intensityencoding', choices=['32', '64'])
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224 parser.add_option('--zlib', dest='zlib', default="false")
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225 parser.add_option('--filter', dest='filter', action='append', default=[])
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226 parser.add_option('--filters_file', dest='filters_file', default=None)
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227 parser.add_option('--filter_table', default=None)
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228 parser.add_option('--filter_table_type', default='index', choices=['index', 'number'])
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229 parser.add_option('--filter_table_column', default=None)
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230 parser.add_option('--filter_table_file_column', default=None)
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231 parser.add_option('--debug', dest='debug', action='store_true', default=False)
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232
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233 (options, args) = parser.parse_args()
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234 if len(options.inputs) < 1:
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235 stop_err("No input files to msconvert specified")
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236 if len(options.input_names) > 0 and len(options.input_names) != len(options.inputs):
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237 stop_err("Number(s) of supplied input names and input files do not match")
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238 if not options.output:
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239 stop_err("Must specify output location")
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240 input_files = []
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241 for i, input in enumerate(options.inputs):
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242 input_base = None
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243 if len(options.input_names) > i:
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244 input_base = options.input_names[i]
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245 input_base = input_base.replace("'", "").replace("\"", "")
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246 print("1- input_base: %s" % input_base)
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247 if not input_base:
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248 input_base = 'input%s' % i
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249 print("2- input_base: %s" % input_base)
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250 if not input_base.lower().endswith('.%s' % options.fromextension.lower()) and input not in options.implicits:
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251 input_file = '%s.%s' % (input_base, options.fromextension)
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252 print("3- input_base: %s" % input_base)
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253 print("3- input_file: %s" % input_file)
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254 else:
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255 input_file = input_base
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256 print("4- input_base: %s" % input_base)
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257 print("4- input_file: %s" % input_file)
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258 input_file = input_file
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259 copy_to_working_directory(input, input_file)
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260 if input in options.implicits:
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261 continue
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262 input_files.append(input_file)
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263 for i, ident in enumerate(options.idents):
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264 ident_file = options.ident_names[i]
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265 copy_to_working_directory(ident, ident_file)
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266
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267 cmd = _build_base_cmd(options,args=args)
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268 file_column = options.filter_table_file_column
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269 if not file_column:
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270 # Apply same filters to all files, just create a unviersal filter files
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271 # and run msconvert once.
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272 filters_file_path = _create_filters_file(options, debug=options.debug)
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273 cmd = "%s -c %s" % (cmd, filters_file_path)
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274 else:
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275 # Dispatching on a column to filter different files differently, need to filter
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276 # each input once with msconvert and then merge once.
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277 filtered_files = []
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278 for index, input_file in enumerate(input_files):
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279 filters_file_path = _create_filters_file(options, index + 1, debug=options.debug)
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280 filter_cmd = "%s -c %s" % (cmd, filters_file_path)
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281 filtered_output_file = _run(filter_cmd, output_dir='output%d' % index, inputs=[input_file], debug=options.debug)
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282 filtered_files.append(filtered_output_file)
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283 input_files = filtered_files
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284 if len(input_files) > 1:
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285 cmd = "%s --merge" % cmd
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286 output_file = _run(cmd, output_dir='output', inputs=input_files, debug=options.debug)
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287 shutil.copy(output_file, options.output)
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288 if options.refinement:
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289 # .mzRefinement.tsv
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290 files = os.listdir(os.getcwd())
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291 for fname in files:
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292 if fname.endswith('.mzRefinement.tsv'):
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293 shutil.copy(fname, options.refinement)
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294 break
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295
6
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296 def __main__():
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297 run_script()
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298
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299 if __name__ == '__main__':
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300 __main__()