l716.thermochemistry.temperature

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	Gaussian log
id	l716.thermochemistry.temperature
repeat	*
pattern	\s*Temperature.*Kelvin.*
endPattern	.*
endPattern2	~
xml:base	l716/thermochemistry/l716.thermochemistry.temperature.xml

Input

 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.

Output text

<comment class="example.output" id="l716.thermochemistry.temperature">
    <module cmlx:templateRef="l716.thermochemistry.temperature">
      <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
      <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.0</scalar>
    </module>
  </comment>

Template definition

<record id="temperature">\s*Temperature&#123;F,cc:temp,u:kelvin&#125; Kelvin\.\s+Pressure&#123;F,cc:press,u:atm&#125; Atm\.\s*</record>
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:temp']" value="si:k" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:press']" value="nonsi:atm" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />