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energy ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceTurbomole log
idenergy
nameFinal energies section
pattern\s*T\s*p\s*ln.*
endPattern(\s+\S+\d){5}$\s*
endOffset2
repeat*
xml:baseenergy2.xml

Input ​

   T        p       ln(qtrans) ln(qrot) ln(qvib) chem.pot.   energy    entropy
  (K)      (MPa)                                 (kJ/mol)   (kJ/mol) (kJ/mol/K)
 
 298.15   0.1000000      17.02    11.06     0.62    235.15    317.70   0.28517
 
   T        P              Cv            Cp       enthalpy
  (K)     (MPa)        (kJ/mol-K)    (kJ/mol-K)   (kJ/mol)
 298.15   0.1000000     0.0683144     0.0766287    320.18

Output text ​

xml
<comment class="example.output" id="energy">
         <module cmlx:templateRef="energy">
            <list>
              <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
              <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:bar">1.0</scalar>
              <scalar dataType="xsd:double" dictRef="t:thermalcorrgfe" units="nonsi:hartree">0.08956388497</scalar>
              <scalar dataType="xsd:double" dictRef="t:thermalcorrener" units="nonsi:hartree">0.12100551245999999</scalar>
              <scalar dataType="xsd:double" dictRef="t:entropy" units="nonsi2:kJ.mol-1.K-1">0.28517</scalar>
              <scalar dataType="xsd:double" dictRef="t:thermalcorrenthalpy" units="nonsi:hartree">0.12195009436399999</scalar>
              <scalar dataType="xsd:double" dictRef="cc:freeEnergy" id="free" units="nonsi:hartree" />
           </list>
         </module>
    </comment>

Template definition ​

xml
<templateList>  <template name="energy" pattern="\s*T\s*p\s*ln.*" endPattern=".*\d\s*$\s*" endPattern2="~" endOffset="1">    <record repeat="3" />    <record repeat="*" id="line">\s*&#123;F,cc:temp&#125;&#123;F,cc:press&#125;\s+\S+\s+\S+\s+\S+\s+&#123;F,t:thermalcorrgfe&#125;&#123;F,t:thermalcorrener&#125;&#123;F,t:entropy&#125;</record>         
        </template>  <template name="energy" pattern="\s*T\s*P\s*Cv\s*Cp.*" endPattern="\s*" endOffset="0">    <record repeat="2" />    <record repeat="*" id="other">\s*&#123;F,cc:temp&#125;&#123;F,cc:press&#125;\s+\S+\s+\S+\s+&#123;F,t:thermalcorrenthalpy&#125;</record>    <transform process="moveRelative" xpath=".//cml:scalar[@dictRef='t:thermalcorrenthalpy']" to="(ancestor::cml:module[@cmlx:templateRef='energy']//cml:list[@cmlx:templateRef='line']/cml:list[not(descendant::cml:scalar[@dictRef='t:thermalcorrenthalpy'])])[1]" />
        </template>
    </templateList>
<transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='line']/cml:list" repeat="2" />
<transform process="delete" xpath="./cml:module" />
<transform process="addChild" xpath=".//cml:list" elementName="cml:scalar" id="free" />
<transform process="addAttribute" xpath=".//cml:scalar[@id='free']" name="dataType" value="xsd:double" />
<transform process="addAttribute" xpath=".//cml:scalar[@id='free']" name="dictRef" value="cc:freeEnergy" />
<transform process="operateScalar" xpath=".//cml:scalar[@dictRef='t:thermalcorrener' or @dictRef='t:thermalcorrgfe' or @dictRef='t:thermalcorrenthalpy']" args="operator=multiply operand=0.0003808798" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='t:thermalcorrener' or @dictRef='t:thermalcorrgfe' or @dictRef='cc:freeEnergy' or @dictRef='t:thermalcorrenthalpy']" value="nonsi:hartree" />
<transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:press']" args="operator=multiply operand=10.0" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:press']" value="nonsi:bar" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:temp']" value="si:k" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='t:entropy']" value="nonsi2:kJ.mol-1.K-1" />