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comparison HR2.xml @ 1:e2cbcf6fa22e draft

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master branch Updating with tag :CI_COMMIT_TAG - - Fxx
author fgiacomoni
date Sun, 11 Dec 2022 17:16:43 +0000
parents 86296c048e46
children 23970530a518
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0:86296c048e46 1:e2cbcf6fa22e
1 <tool id="hr2" name="HR2 formula" version="1.1.1.7"> 1 <tool id="hr2" name="HR2 formula" version="1.1.2">
2 <description> 2 <description>
3 find a chemical formula from a accurate mass 3 find a chemical formula from a accurate mass
4 </description> 4 </description>
5 <requirements> 5 <requirements>
6 <requirement type="package" version="2.161">perl-data-dumper</requirement> 6 <requirement type="package" version="2.161">perl-data-dumper</requirement>
31 -charge "0" 31 -charge "0"
32 #else: 32 #else:
33 -charge "${mode_condition.qtCharge}" 33 -charge "${mode_condition.qtCharge}"
34 #end if 34 #end if
35 35
36 -regleOr "$regleOr" -atomes "$atomes_basic" -atomessup "$atomes_sup" 36 -regleOr "$regleOr" -atomes_basic "$atomes_basic" -atomes_sup "$atomes_sup"
37 -output1 "$variableMetadata" -outputView "$hr2ResView" 37 -output1 "$variableMetadata" -outputView "$hr2ResView"
38 -verbose "$verbose" 38 -verbose "$verbose"
39 ]]></command> 39 ]]></command>
40 40
41 <inputs> 41 <inputs>
122 <param name="mode" value="negative"/> 122 <param name="mode" value="negative"/>
123 <param name="qtCharge" value="1"/> 123 <param name="qtCharge" value="1"/>
124 <param name="atomes_basic" value="C,O,N,H"/> 124 <param name="atomes_basic" value="C,O,N,H"/>
125 <param name="regleOr" value="NO"/> 125 <param name="regleOr" value="NO"/>
126 <param name="verbose" value="3"/> 126 <param name="verbose" value="3"/>
127 <output name="variableMetadata" file="out_test01.tabular"/> 127 <output name="variableMetadata" file="out1.tabular"/>
128 <output name="hr2ResView" file="out_test01.html"/>
129 </test> 128 </test>
130 <test> 129 <test>
131 <param name="choice" value="NO"/> 130 <param name="choice" value="NO"/>
132 <param name="masse" value="88.052"/> 131 <param name="masse" value="88.052"/>
133 <param name="tolerance" value="1.0"/> 132 <param name="tolerance" value="1.0"/>
134 <param name="mode" value="neutral"/> 133 <param name="mode" value="neutral"/>
135 <param name="qtCharge" value="1"/> 134 <param name="qtCharge" value="1"/>
136 <param name="atomes_basic" value="C,O,H"/> 135 <param name="atomes_basic" value="C,O,H"/>
137 <param name="regleOr" value="NO"/> 136 <param name="regleOr" value="NO"/>
138 <param name="verbose" value="3"/> 137 <param name="verbose" value="3"/>
139 <output name="variableMetadata" file="out_test02.tabular"/> 138 <output name="variableMetadata" file="out2.tabular"/>
140 <output name="hr2ResView" file="out_test02.html"/> 139 </test>
140 <test>
141 <param name="choice" value="NO"/>
142 <param name="masse" value="427.019898895"/>
143 <param name="tolerance" value="1.0"/>
144 <param name="mode" value="neutral"/>
145 <param name="qtCharge" value="1"/>
146 <param name="atomes_basic" value="C,O,N,H,P"/>
147 <param name="atomes_sup" value="S"/>
148 <param name="regleOr" value="NO"/>
149 <param name="verbose" value="3"/>
150 <output name="variableMetadata" file="out3.tabular"/>
141 </test> 151 </test>
142 </tests> 152 </tests>
143 153
144 <help><![CDATA[ 154 <help><![CDATA[
145 155