Mercurial > repos > fgiacomoni > hr2
diff HR2.xml @ 1:e2cbcf6fa22e draft
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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--- a/HR2.xml Wed Jun 05 09:40:20 2019 -0400 +++ b/HR2.xml Sun Dec 11 17:16:43 2022 +0000 @@ -1,4 +1,4 @@ -<tool id="hr2" name="HR2 formula" version="1.1.1.7"> +<tool id="hr2" name="HR2 formula" version="1.1.2"> <description> find a chemical formula from a accurate mass </description> @@ -33,7 +33,7 @@ -charge "${mode_condition.qtCharge}" #end if - -regleOr "$regleOr" -atomes "$atomes_basic" -atomessup "$atomes_sup" + -regleOr "$regleOr" -atomes_basic "$atomes_basic" -atomes_sup "$atomes_sup" -output1 "$variableMetadata" -outputView "$hr2ResView" -verbose "$verbose" ]]></command> @@ -124,8 +124,7 @@ <param name="atomes_basic" value="C,O,N,H"/> <param name="regleOr" value="NO"/> <param name="verbose" value="3"/> - <output name="variableMetadata" file="out_test01.tabular"/> - <output name="hr2ResView" file="out_test01.html"/> + <output name="variableMetadata" file="out1.tabular"/> </test> <test> <param name="choice" value="NO"/> @@ -136,8 +135,19 @@ <param name="atomes_basic" value="C,O,H"/> <param name="regleOr" value="NO"/> <param name="verbose" value="3"/> - <output name="variableMetadata" file="out_test02.tabular"/> - <output name="hr2ResView" file="out_test02.html"/> + <output name="variableMetadata" file="out2.tabular"/> + </test> + <test> + <param name="choice" value="NO"/> + <param name="masse" value="427.019898895"/> + <param name="tolerance" value="1.0"/> + <param name="mode" value="neutral"/> + <param name="qtCharge" value="1"/> + <param name="atomes_basic" value="C,O,N,H,P"/> + <param name="atomes_sup" value="S"/> + <param name="regleOr" value="NO"/> + <param name="verbose" value="3"/> + <output name="variableMetadata" file="out3.tabular"/> </test> </tests>