thermochemistry

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source Turbomole log
id thermochemistry
name Thermochemistry from free entalphy program
pattern \s*\-{10,}.*$\s*your\s*wishes\s*are\s*:
endPattern \s*tstart=.*
endOffset 1
xml:base thermochemistry.xml
Input
        ------------------
         your wishes are :
        ------------------

pstart=  0.1000      pend=  0.1000      nump=   1

tstart=   298.1      tend=   298.1      numt=   1
Output text
<comment class="example.output" id="thermochemistry">
    <module cmlx:templateRef="thermochemistry">
        <scalar dataType="xsd:double" dictRef="t:press.start" units="nonsi:bar">1.0</scalar>
        <scalar dataType="xsd:double" dictRef="t:press.end" units="nonsi:bar">1.0</scalar>
        <scalar dataType="xsd:double" dictRef="t:temp.start" units="si:k">298.1</scalar>
        <scalar dataType="xsd:double" dictRef="t:temp.end" units="si:k">298.1</scalar>
    </module>
  </comment>
Template definition
<record repeat="4" />
<record id="press">\s*pstart={F,t:press.start}pend={F,t:press.end}.*</record>
<record repeat="1" />
<record id="temp">\s*tstart={F,t:temp.start}tend={F,t:temp.end}.*</record>
<transform process="operateScalar" xpath=".//cml:list[@cmlx:templateRef='press']//cml:scalar" args="operator=multiply operand=10" />
<transform process="addUnits" xpath=".//cml:list[@cmlx:templateRef='temp']//cml:scalar" value="si:k" />
<transform process="addUnits" xpath=".//cml:list[@cmlx:templateRef='press']//cml:scalar" value="nonsi:bar" />
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />