annotate OpenSwathMzMLFileCacher.xml @ 14:fe39f583c19a draft default tip

planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 5c080b1e2b99f1c88f4557e9fec8c45c9d23b906
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date Fri, 14 Jun 2024 21:42:42 +0000
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1 <!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTDConverter.-->
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2 <!--Proposed Tool Section: [Targeted Experiments and OpenSWATH]-->
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3 <tool id="OpenSwathMzMLFileCacher" name="OpenSwathMzMLFileCacher" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="21.05">
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4 <description>This tool caches the spectra and chromatogram data of an mzML to disk</description>
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5 <macros>
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6 <token name="@EXECUTABLE@">OpenSwathMzMLFileCacher</token>
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7 <import>macros.xml</import>
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8 </macros>
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9 <expand macro="requirements"/>
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10 <expand macro="stdio"/>
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11 <command detect_errors="exit_code"><![CDATA[@QUOTE_FOO@
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12 @EXT_FOO@
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13 #import re
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15 ## Preprocessing
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16 mkdir in &&
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17 cp '$in' 'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)' &&
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18 mkdir out &&
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20 ## Main program call
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22 set -o pipefail &&
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23 @EXECUTABLE@ -write_ctd ./ &&
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24 python3 '$__tool_directory__/fill_ctd.py' '@EXECUTABLE@.ctd' '$args_json' '$hardcoded_json' &&
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25 @EXECUTABLE@ -ini @EXECUTABLE@.ctd
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26 -in
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27 'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)'
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28 -out
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29 'out/output.${out_type}'
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30
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31 ## Postprocessing
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32 && mv 'out/output.${out_type}' '$out'
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33 #if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
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34 && mv '@EXECUTABLE@.ctd' '$ctd_out'
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35 #end if]]></command>
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36 <configfiles>
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37 <inputs name="args_json" data_style="paths"/>
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38 <configfile name="hardcoded_json"><![CDATA[{"log": "log.txt", "threads": "\${GALAXY_SLOTS:-1}", "no_progress": true}]]></configfile>
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39 </configfiles>
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40 <inputs>
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41 <param argument="-in" type="data" format="mzml,sqmass" label="Input mzML file" help=" select mzml,sqmass data sets(s)"/>
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42 <param argument="-out_type" type="select" label="Output file type -- default: determined from file extension or content" help="Note: that not all conversion paths work or make sense">
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43 <option value="mzML">mzml</option>
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44 <option value="sqMass">sqmass</option>
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45 <validator type="expression" message="A value needs to be selected">value != "select a value"</validator>
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46 <expand macro="list_string_san" name="out_type"/>
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47 </param>
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48 <param argument="-lossy_compression" type="boolean" truevalue="true" falsevalue="false" checked="true" label="Use numpress compression to achieve optimally small file size (attention: may cause small loss of precision; only for mzML data)" help=""/>
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49 <param argument="-full_meta" type="boolean" truevalue="true" falsevalue="false" checked="true" label="Write full meta information into sqMass file (may require large amounts of memory)" help=""/>
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50 <expand macro="adv_opts_macro">
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51 <param argument="-lossy_mass_accuracy" type="float" value="-1.0" label="Desired (absolute) m/z accuracy for lossy compression" help="(e.g. use 0.0001 for a mass accuracy of 0.2 ppm at 500 m/z, default uses -1.0 for maximal accuracy)"/>
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52 <param argument="-process_lowmemory" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Whether to process the file on the fly without loading the whole file into memory first (only for conversions of mzXML/mzML to mzML)" help="Note: this flag will prevent conversion from spectra to chromatograms"/>
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53 <param argument="-lowmem_batchsize" type="integer" min="0" value="500" label="The batch size of the low memory conversion" help=""/>
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54 <param argument="-force" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Overrides tool-specific checks" help=""/>
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55 <param argument="-test" type="hidden" value="False" label="Enables the test mode (needed for internal use only)" help="" optional="true">
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56 <expand macro="list_string_san" name="test"/>
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57 </param>
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58 </expand>
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59 <param name="OPTIONAL_OUTPUTS" type="select" optional="true" multiple="true" label="Optional outputs">
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60 <option value="ctd_out_FLAG">Output used ctd (ini) configuration file</option>
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61 </param>
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62 </inputs>
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63 <outputs>
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64 <data name="out" label="${tool.name} on ${on_string}: out" format="mzml">
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65 <change_format>
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66 <when input="out_type" value="sqMass" format="sqmass"/>
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67 </change_format>
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68 </data>
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69 <data name="ctd_out" format="xml" label="${tool.name} on ${on_string}: ctd">
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70 <filter>OPTIONAL_OUTPUTS is not None and "ctd_out_FLAG" in OPTIONAL_OUTPUTS</filter>
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71 </data>
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72 </outputs>
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73 <tests>
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74 <!-- TOPP_OpenSwathMzMLFileCacher_test_1_step1 -->
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75 <test expect_num_outputs="2">
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76 <section name="adv_opts">
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77 <param name="lossy_mass_accuracy" value="-1.0"/>
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78 <param name="process_lowmemory" value="false"/>
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79 <param name="lowmem_batchsize" value="500"/>
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80 <param name="force" value="false"/>
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81 <param name="test" value="true"/>
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82 </section>
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83 <param name="in" value="OpenSwathMzMLFileCacher_1_input.mzML"/>
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84 <output name="out" value="OpenSwathMzMLFileCacher_1_output_1.mzML" compare="sim_size" delta_frac="0.7" ftype="mzml"/>
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85 <param name="out_type" value="mzML"/>
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86 <param name="lossy_compression" value="true"/>
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87 <param name="full_meta" value="true"/>
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88 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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89 <output name="ctd_out" ftype="xml">
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90 <assert_contents>
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91 <is_valid_xml/>
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92 </assert_contents>
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93 </output>
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94 <assert_stdout>
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95 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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96 </assert_stdout>
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97 </test>
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98 <!-- TOPP_OpenSwathMzMLFileCacher_test_2_step1 -->
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99 <test expect_num_outputs="2">
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100 <section name="adv_opts">
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101 <param name="lossy_mass_accuracy" value="-1.0"/>
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102 <param name="process_lowmemory" value="false"/>
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103 <param name="lowmem_batchsize" value="500"/>
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104 <param name="force" value="false"/>
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105 <param name="test" value="true"/>
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106 </section>
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107 <param name="in" value="OpenSwathMzMLFileCacher_2_input.chrom.mzML"/>
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108 <output name="out" value="OpenSwathMzMLFileCacher_2_output_1.chrom.mzML" compare="sim_size" delta_frac="0.7" ftype="mzml"/>
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109 <param name="out_type" value="mzML"/>
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110 <param name="lossy_compression" value="true"/>
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111 <param name="full_meta" value="true"/>
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112 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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113 <output name="ctd_out" ftype="xml">
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114 <assert_contents>
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115 <is_valid_xml/>
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116 </assert_contents>
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117 </output>
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118 <assert_stdout>
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119 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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120 </assert_stdout>
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121 </test>
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122 <!-- TOPP_OpenSwathMzMLFileCacher_test_3_step1 -->
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123 <test expect_num_outputs="2">
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124 <section name="adv_opts">
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125 <param name="lossy_mass_accuracy" value="0.0001"/>
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126 <param name="process_lowmemory" value="false"/>
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127 <param name="lowmem_batchsize" value="500"/>
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128 <param name="force" value="false"/>
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129 <param name="test" value="true"/>
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130 </section>
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131 <param name="in" value="OpenSwathMzMLFileCacher_1_input.mzML"/>
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132 <output name="out" value="OpenSwathMzMLFileCacher_3_input.tmp.sqMass" compare="sim_size" delta_frac="0.7" ftype="sqmass"/>
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133 <param name="out_type" value="sqMass"/>
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134 <param name="lossy_compression" value="true"/>
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135 <param name="full_meta" value="true"/>
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136 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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137 <output name="ctd_out" ftype="xml">
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138 <assert_contents>
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139 <is_valid_xml/>
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140 </assert_contents>
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141 </output>
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142 <assert_stdout>
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143 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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144 </assert_stdout>
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145 </test>
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146 <!-- TOPP_OpenSwathMzMLFileCacher_test_3_step2 -->
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147 <test expect_num_outputs="2">
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148 <section name="adv_opts">
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149 <param name="lossy_mass_accuracy" value="-1.0"/>
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150 <param name="process_lowmemory" value="false"/>
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151 <param name="lowmem_batchsize" value="500"/>
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152 <param name="force" value="false"/>
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153 <param name="test" value="true"/>
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154 </section>
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155 <param name="in" value="OpenSwathMzMLFileCacher_3_input.tmp.sqMass"/>
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156 <output name="out" value="OpenSwathMzMLFileCacher_3_output.mzML" compare="sim_size" delta_frac="0.7" ftype="mzml"/>
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157 <param name="out_type" value="mzML"/>
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158 <param name="lossy_compression" value="true"/>
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159 <param name="full_meta" value="true"/>
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160 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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161 <output name="ctd_out" ftype="xml">
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162 <assert_contents>
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163 <is_valid_xml/>
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164 </assert_contents>
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165 </output>
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166 <assert_stdout>
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167 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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168 </assert_stdout>
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169 </test>
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170 <!-- TOPP_OpenSwathMzMLFileCacher_test_4_step1 -->
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171 <test expect_num_outputs="2">
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172 <section name="adv_opts">
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173 <param name="lossy_mass_accuracy" value="-1.0"/>
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174 <param name="process_lowmemory" value="false"/>
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175 <param name="lowmem_batchsize" value="500"/>
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176 <param name="force" value="false"/>
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177 <param name="test" value="true"/>
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178 </section>
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179 <param name="in" value="OpenSwathMzMLFileCacher_2_input.chrom.mzML"/>
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180 <output name="out" value="OpenSwathMzMLFileCacher_4_input.tmp.sqMass" compare="sim_size" delta_frac="0.7" ftype="sqmass"/>
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181 <param name="out_type" value="sqMass"/>
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182 <param name="lossy_compression" value="true"/>
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183 <param name="full_meta" value="true"/>
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184 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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185 <output name="ctd_out" ftype="xml">
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186 <assert_contents>
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187 <is_valid_xml/>
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188 </assert_contents>
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189 </output>
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190 <assert_stdout>
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191 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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192 </assert_stdout>
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193 </test>
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194 <!-- TOPP_OpenSwathMzMLFileCacher_test_4_step2 -->
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195 <test expect_num_outputs="2">
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196 <section name="adv_opts">
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197 <param name="lossy_mass_accuracy" value="-1.0"/>
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198 <param name="process_lowmemory" value="false"/>
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199 <param name="lowmem_batchsize" value="500"/>
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200 <param name="force" value="false"/>
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201 <param name="test" value="true"/>
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202 </section>
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203 <param name="in" value="OpenSwathMzMLFileCacher_4_input.tmp.sqMass"/>
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204 <output name="out" value="OpenSwathMzMLFileCacher_4_output.mzML" compare="sim_size" delta_frac="0.7" ftype="mzml"/>
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205 <param name="out_type" value="mzML"/>
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206 <param name="lossy_compression" value="true"/>
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207 <param name="full_meta" value="true"/>
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208 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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209 <output name="ctd_out" ftype="xml">
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210 <assert_contents>
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211 <is_valid_xml/>
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212 </assert_contents>
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213 </output>
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214 <assert_stdout>
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215 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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216 </assert_stdout>
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217 </test>
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218 <!-- TOPP_OpenSwathMzMLFileCacher_test_5_step1 -->
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219 <test expect_num_outputs="2">
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220 <section name="adv_opts">
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221 <param name="lossy_mass_accuracy" value="-1.0"/>
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222 <param name="process_lowmemory" value="true"/>
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223 <param name="lowmem_batchsize" value="500"/>
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224 <param name="force" value="false"/>
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225 <param name="test" value="true"/>
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226 </section>
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227 <param name="in" value="OpenSwathMzMLFileCacher_1_input.mzML"/>
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228 <output name="out" value="OpenSwathMzMLFileCacher_1_output_1.mzML" compare="sim_size" delta_frac="0.7" ftype="mzml"/>
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229 <param name="out_type" value="mzML"/>
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230 <param name="lossy_compression" value="true"/>
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231 <param name="full_meta" value="true"/>
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232 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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233 <output name="ctd_out" ftype="xml">
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234 <assert_contents>
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235 <is_valid_xml/>
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236 </assert_contents>
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237 </output>
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238 <assert_stdout>
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239 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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240 </assert_stdout>
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241 </test>
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242 <!-- TOPP_OpenSwathAnalyzer_test_3_prepare -->
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243 <test expect_num_outputs="2">
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244 <section name="adv_opts">
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245 <param name="lossy_mass_accuracy" value="-1.0"/>
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246 <param name="process_lowmemory" value="false"/>
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247 <param name="lowmem_batchsize" value="500"/>
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248 <param name="force" value="false"/>
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249 <param name="test" value="true"/>
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250 </section>
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251 <param name="in" value="OpenSwathAnalyzer_2_swathfile.mzML"/>
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252 <output name="out" value="OpenSwathAnalyzer_3_swathfile.mzML.cached.tmp" compare="sim_size" delta_frac="0.7"/>
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253 <param name="out_type" value="mzML"/>
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254 <param name="lossy_compression" value="true"/>
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255 <param name="full_meta" value="true"/>
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256 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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257 <output name="ctd_out" ftype="xml">
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258 <assert_contents>
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259 <is_valid_xml/>
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260 </assert_contents>
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261 </output>
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262 <assert_stdout>
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263 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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264 </assert_stdout>
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265 </test>
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266 <!-- TOPP_OpenSwathAnalyzer_test_4_prepare1 -->
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267 <test expect_num_outputs="2">
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268 <section name="adv_opts">
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269 <param name="lossy_mass_accuracy" value="-1.0"/>
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270 <param name="process_lowmemory" value="false"/>
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271 <param name="lowmem_batchsize" value="500"/>
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272 <param name="force" value="false"/>
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273 <param name="test" value="true"/>
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274 </section>
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275 <param name="in" value="OpenSwathAnalyzer_2_swathfile.mzML"/>
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276 <output name="out" value="OpenSwathAnalyzer_4_swathfile.mzML.cached.tmp" compare="sim_size" delta_frac="0.7"/>
13
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277 <param name="out_type" value="mzML"/>
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278 <param name="lossy_compression" value="true"/>
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279 <param name="full_meta" value="true"/>
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280 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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281 <output name="ctd_out" ftype="xml">
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282 <assert_contents>
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283 <is_valid_xml/>
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284 </assert_contents>
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285 </output>
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286 <assert_stdout>
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287 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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288 </assert_stdout>
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289 </test>
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290 <!-- TOPP_OpenSwathAnalyzer_test_4_prepare2 -->
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291 <test expect_num_outputs="2">
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292 <section name="adv_opts">
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293 <param name="lossy_mass_accuracy" value="-1.0"/>
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294 <param name="process_lowmemory" value="false"/>
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295 <param name="lowmem_batchsize" value="500"/>
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296 <param name="force" value="false"/>
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297 <param name="test" value="true"/>
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298 </section>
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299 <param name="in" value="OpenSwathAnalyzer_1_input_chrom.mzML"/>
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300 <output name="out" value="OpenSwathAnalyzer_4_input_chrom.mzML.cached.tmp" compare="sim_size" delta_frac="0.7"/>
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301 <param name="out_type" value="mzML"/>
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302 <param name="lossy_compression" value="true"/>
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303 <param name="full_meta" value="true"/>
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304 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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305 <output name="ctd_out" ftype="xml">
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306 <assert_contents>
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307 <is_valid_xml/>
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308 </assert_contents>
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309 </output>
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310 <assert_stdout>
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311 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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312 </assert_stdout>
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313 </test>
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314 <!-- TOPP_OpenSwathWorkflow_14_step2 -->
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315 <test expect_num_outputs="2">
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316 <section name="adv_opts">
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317 <param name="lossy_mass_accuracy" value="0.0001"/>
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318 <param name="process_lowmemory" value="false"/>
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319 <param name="lowmem_batchsize" value="500"/>
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320 <param name="force" value="false"/>
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321 <param name="test" value="true"/>
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322 </section>
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323 <param name="in" value="OpenSwathWorkflow_14.chrom.tmp.sqMass"/>
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324 <output name="out" value="OpenSwathWorkflow_14.chrom.tmp.mzML" compare="sim_size" delta_frac="0.7" ftype="mzml"/>
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325 <param name="out_type" value="mzML"/>
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326 <param name="lossy_compression" value="false"/>
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327 <param name="full_meta" value="false"/>
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328 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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329 <output name="ctd_out" ftype="xml">
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330 <assert_contents>
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331 <is_valid_xml/>
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332 </assert_contents>
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333 </output>
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334 <assert_stdout>
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335 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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336 </assert_stdout>
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337 </test>
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338 <!-- TOPP_OpenSwathWorkflow_16_prepare -->
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339 <test expect_num_outputs="2">
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340 <section name="adv_opts">
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341 <param name="lossy_mass_accuracy" value="0.0001"/>
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342 <param name="process_lowmemory" value="false"/>
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343 <param name="lowmem_batchsize" value="500"/>
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344 <param name="force" value="false"/>
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345 <param name="test" value="true"/>
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346 </section>
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347 <param name="in" value="OpenSwathWorkflow_1_input.mzML"/>
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348 <output name="out" value="OpenSwathWorkflow_16_input.sqMass" compare="sim_size" delta_frac="0.7" ftype="sqmass"/>
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349 <param name="out_type" value="sqMass"/>
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350 <param name="lossy_compression" value="true"/>
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351 <param name="full_meta" value="true"/>
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352 <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>
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353 <output name="ctd_out" ftype="xml">
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354 <assert_contents>
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355 <is_valid_xml/>
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356 </assert_contents>
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357 </output>
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358 <assert_stdout>
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359 <has_text_matching expression="@EXECUTABLE@ took .* \(wall\), .* \(CPU\), .* \(system\), .* \(user\)(; Peak Memory Usage: 32 MB)?."/>
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360 </assert_stdout>
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361 </test>
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362 </tests>
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363 <help><![CDATA[This tool caches the spectra and chromatogram data of an mzML to disk.
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364
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365
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366 For more information, visit https://openms.de/doxygen/release/3.1.0/html/TOPP_OpenSwathMzMLFileCacher.html]]></help>
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367 <expand macro="references"/>
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368 </tool>