Mercurial > repos > fgiacomoni > hr2
diff HR2.xml @ 3:78afd7f439f3 draft default tip
master branch Updating with tag :CI_COMMIT_TAG - - Fxx
| author | fgiacomoni |
|---|---|
| date | Wed, 15 Feb 2023 15:57:49 +0000 |
| parents | 23970530a518 |
| children |
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--- a/HR2.xml Tue Jan 17 10:31:32 2023 +0000 +++ b/HR2.xml Wed Feb 15 15:57:49 2023 +0000 @@ -1,4 +1,4 @@ -<tool id="hr2" name="HR2 formula" version="1.1.3"> +<tool id="hr2" name="HR2 formula" version="1.2.0"> <description> find a chemical formula from a accurate mass </description> @@ -34,9 +34,27 @@ #end if -regleOr "$regleOr" -atomes_basic "$atomes_basic" -atomes_sup "$atomes_sup" + + #if str($max_custom_atom_condition.max_custom_atom_choice) == "YES": + -C12_max_value "${max_custom_atom_condition.C12_max_value}" + -C13_max_value "${max_custom_atom_condition.C13_max_value}" + -H_max_value "${max_custom_atom_condition.H_max_value}" + -N_max_value "${max_custom_atom_condition.N_max_value}" + -O_max_value "${max_custom_atom_condition.O_max_value}" + -P_max_value "${max_custom_atom_condition.P_max_value}" + -S_max_value "${max_custom_atom_condition.S_max_value}" + -F_max_value "${max_custom_atom_condition.F_max_value}" + -Cl_max_value "${max_custom_atom_condition.Cl_max_value}" + -K_max_value "${max_custom_atom_condition.K_max_value}" + -Br_max_value "${max_custom_atom_condition.Br_max_value}" + -Na_max_value "${max_custom_atom_condition.Na_max_value}" + + #end if + -output1 "$variableMetadata" -outputView "$hr2ResView" -verbose "$verbose" ]]></command> + <!-- -customAtomValues "-C 0-${max_custom_atom_condition.C12_max_value} -1 0-${max_custom_atom_condition.C13_max_value} -H 0-${max_custom_atom_condition.H_max_value} -N 0-${max_custom_atom_condition.N_max_value} -O 0-${max_custom_atom_condition.O_max_value} -P 0-${max_custom_atom_condition.P_max_value} -S 0-${max_custom_atom_condition.S_max_value} -F 0-${max_custom_atom_condition.F_max_value} -L 0-${max_custom_atom_condition.Cl_max_value} -K 0-${max_custom_atom_condition.K_max_value} -B 0-${max_custom_atom_condition.Br_max_value} -A 0-${max_custom_atom_condition.Na_max_value}" --> <inputs> <conditional name="input_type"> @@ -104,6 +122,28 @@ <option value="A">Na</option> <option value="1">13C</option> </param> + <conditional name="max_custom_atom_condition"> + <param name="max_custom_atom_choice" label="Do you want to manage custom maximum number atoms?" type="select" display="radio" help="To work only with [13]C isotopes for example, use YES - ()Don't forget to select wanted atoms below)"> + <option value="NO" selected="true">NO</option> + <option value="YES">YES</option> + </param> + <when value="YES"> + <param name="C12_max_value" label="[12]C atom max number " type="integer" value="0" min="0" max="100" help="The maximum of [12]C you need to (should be between 0 and 100 atoms per structure). Default value is 0"/> + <param name="C13_max_value" label="[13]C atom max number " type="integer" value="40" min="0" max="100" help="The maximum of [13]C you need to (should be between 0 and 100 atoms per structure). Default value is 40"/> + <param name="H_max_value" label="[1]H atom max number " type="integer" value="200" min="0" max="200" help="The maximum of H you need to (should be between 0 and 200 atoms per structure). Default value is 200"/> + <param name="N_max_value" label="[15]N atom max number " type="integer" value="40" min="0" max="100" help="The maximum of N you need to (should be between 0 and 100 atoms per structure). Default value is 40"/> + <param name="O_max_value" label="[16]O atom max number " type="integer" value="70" min="0" max="100" help="The maximum of O you need to (should be between 0 and 100 atoms per structure). Default value is 70"/> + <param name="P_max_value" label="[31]P atom max number " type="integer" value="10" min="0" max="100" help="The maximum of P you need to (should be between 0 and 100 atoms per structure). Default value is 10"/> + <param name="S_max_value" label="[32]S atom max number " type="integer" value="10" min="0" max="100" help="The maximum of S you need to (should be between 0 and 100 atoms per structure). Default value is 10"/> + <param name="F_max_value" label="[19]F atom max number " type="integer" value="10" min="0" max="100" help="The maximum of F you need to (should be between 0 and 100 atoms per structure). Default value is 10"/> + <param name="Cl_max_value" label="[35]Cl atom max number " type="integer" value="10" min="0" max="100" help="The maximum of Cl you need to (should be between 0 and 100 atoms per structure). Default value is 10"/> + <param name="K_max_value" label="[13]K atom max number " type="integer" value="10" min="0" max="100" help="The maximum of K you need to (should be between 0 and 100 atoms per structure). Default value is 10"/> + <param name="Br_max_value" label="[80]Br atom max number " type="integer" value="10" min="0" max="100" help="The maximum of Br you need to (should be between 0 and 100 atoms per structure). Default value is 10"/> + <param name="Na_max_value" label="[23]Na atom max number " type="integer" value="10" min="0" max="100" help="The maximum of Na you need to (should be between 0 and 40 atoms per structure). Default value is 10"/> + </when> + <when value="NO"> + </when> + </conditional> <param name="verbose" type="select" label="Verbose level" display="radio" help=""> <option value="1" selected="true">Low</option> <option value="3" >High</option> @@ -118,7 +158,7 @@ <test> <param name="choice" value="NO"/> <param name="masse" value="175.125"/> - <param name="tolerance" value="1.0"/> + <param name="tol" value="1.0"/> <param name="mode" value="negative"/> <param name="qtCharge" value="1"/> <param name="atomes_basic" value="C,O,N,H"/> @@ -129,7 +169,7 @@ <test> <param name="choice" value="NO"/> <param name="masse" value="88.052"/> - <param name="tolerance" value="1.0"/> + <param name="tol" value="1.0"/> <param name="mode" value="neutral"/> <param name="qtCharge" value="1"/> <param name="atomes_basic" value="C,O,H"/> @@ -140,11 +180,12 @@ <test> <param name="choice" value="NO"/> <param name="masse" value="427.019898895"/> - <param name="tolerance" value="1.0"/> + <param name="tol" 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="S_max_value" value="40"/> <param name="regleOr" value="NO"/> <param name="verbose" value="3"/> <output name="variableMetadata" file="out3.tabular"/>