ioChem-BD

Appearance

cpcmx ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourcexTB log
idcpcmx
nameCPCM-X solvation free energies
pattern\s*Free\sEnergy\scontributions:.*
endPattern\s*
repeat*
xml:basecpcmx.xml

Input

     Free Energy contributions:                       [Eh]        [kcal/mol]
    -------------------------------------------------------------------------
     solvation free energy (dG_solv):             -0.79761E-02    -5.00509
     gas phase energy (E)                         -0.50705E+01
    -------------------------------------------------------------------------
     total free energy (dG)                       -0.50784E+01

Output text

xml
<comment class="example.output" id="cpcmx">
        <module cmlx:templateRef="cpcmx">
            <scalar dataType="xsd:double" dictRef="xtb:solvationfreeenergy" units="nonsi:hartree">-0.79761E-02</scalar>
            <scalar dataType="xsd:double" dictRef="xtb:gasphaseenergy" units="nonsi:hartree">-0.50705E+01</scalar>
            <scalar dataType="xsd:double" dictRef="xtb:totalsolvatedfreeenergy" units="nonsi:hartree">-0.50784E+01</scalar>
        </module>
    </comment>

Template definition

xml
<template id="solvationFreeEnergy" pattern="\s*solvation\sfree\senergy\s*\(dG_solv\).*" endPattern=".*" endPattern2="~">  <record id="solvationFreeEnergy">\s*solvation\sfree\senergy\s*\(dG_solv\):&#123;E,xtb:solvationfreeenergy&#125;.*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
    </template>
<template id="gasPhaseEnergy" pattern="\s*gas\sphase\senergy\s*\(E\).*" endPattern=".*" endPattern2="~">  <record id="gasPhaseEnergy">\s*gas\sphase\senergy\s*\(E\)&#123;E,xtb:gasphaseenergy&#125;.*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
    </template>
<template id="totalSolvatedFreeEnergy" pattern="\s*total\sfree\senergy\s*\(dG\).*" endPattern=".*" endPattern2="~">  <record id="totalSolvatedFreeEnergy">\s*total\sfree\senergy\s*\(dG\)&#123;E,xtb:totalsolvatedfreeenergy&#125;.*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
    </template>
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />