energy

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Turbomole log

id

energy

name

Final energies section

pattern

\s*T\s*p\s*ln.*

endPattern

(\s+\S+\d){5}$\s*

endOffset

2

repeat

*

xml:base

energy2.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

 1<comment class="example.output" id="energy">
 2         <module cmlx:templateRef="energy">
 3            <list>
 4              <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
 5              <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:bar">1.0</scalar>
 6              <scalar dataType="xsd:double" dictRef="t:thermalcorrgfe" units="nonsi:hartree">0.08956388497</scalar>
 7              <scalar dataType="xsd:double" dictRef="t:thermalcorrener" units="nonsi:hartree">0.12100551245999999</scalar>
 8              <scalar dataType="xsd:double" dictRef="t:entropy" units="nonsi2:kJ.mol-1.K-1">0.28517</scalar>
 9              <scalar dataType="xsd:double" dictRef="t:thermalcorrenthalpy" units="nonsi:hartree">0.12195009436399999</scalar>
10              <scalar dataType="xsd:double" dictRef="cc:freeEnergy" id="free" units="nonsi:hartree" />
11           </list>
12         </module>
13    </comment>

Template definition

 1<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*{F,cc:temp}{F,cc:press}\s+\S+\s+\S+\s+\S+\s+{F,t:thermalcorrgfe}{F,t:thermalcorrener}{F,t:entropy}</record>
 2        </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*{F,cc:temp}{F,cc:press}\s+\S+\s+\S+\s+{F,t:thermalcorrenthalpy}</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]" />
 3        </template>
 4    </templateList>
 5<transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='line']/cml:list" repeat="2" />
 6<transform process="delete" xpath="./cml:module" />
 7<transform process="addChild" xpath=".//cml:list" elementName="cml:scalar" id="free" />
 8<transform process="addAttribute" xpath=".//cml:scalar[@id='free']" name="dataType" value="xsd:double" />
 9<transform process="addAttribute" xpath=".//cml:scalar[@id='free']" name="dictRef" value="cc:freeEnergy" />
10<transform process="operateScalar" xpath=".//cml:scalar[@dictRef='t:thermalcorrener' or @dictRef='t:thermalcorrgfe' or @dictRef='t:thermalcorrenthalpy']" args="operator=multiply operand=0.0003808798" />
11<transform process="addUnits" xpath=".//cml:scalar[@dictRef='t:thermalcorrener' or @dictRef='t:thermalcorrgfe' or @dictRef='cc:freeEnergy' or @dictRef='t:thermalcorrenthalpy']" value="nonsi:hartree" />
12<transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:press']" args="operator=multiply operand=10.0" />
13<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:press']" value="nonsi:bar" />
14<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:temp']" value="si:k" />
15<transform process="addUnits" xpath=".//cml:scalar[@dictRef='t:entropy']" value="nonsi2:kJ.mol-1.K-1" />