l716.thermochemistry.mass

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l716.thermochemistry.mass
repeat *
pattern \s* Atom.*has atomic number.*and mass.*
endPattern \s*Molecular mass.*
endOffset 1
xml:base l716/thermochemis try/l716.thermochemistry.mass.xml

Input.

Atom  1 has atomic number  6 and mass  12.00000
Atom  2 has atomic number  6 and mass  12.00000
Atom 13 has atomic number 17 and mass  34.96885
Molecular mass:   146.97683 amu.

Output text.

<comment class="example.output" id="l716.thermochemistry.mass">
    <module cmlx:templateRef="l716.thermochemistry.mass">
      <list cmlx:lineCount="3" cmlx:templateRef="mass">
        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 13</array>
        <array dataType="xsd:integer" dictRef="x:elementType" size="3">6 6 17</array>
        <array dataType="xsd:double" dictRef="cc:atomicmass" size="3">12.0 12.0 34.96885</array>
      </list>
      <scalar dataType="xsd:double" dictRef="cc:molmass" cmlx:templateRef="molmass">146.97683</scalar>
    </module>
  </comment>

Template definition.

<record id="mass" repeat="*" makeArray="true">\s* Atom{I,cc:serial}has atomic number{I,x:elementType} and mass{F,cc:atomicmass}\s*</record>
<record id="molmass">\s*Molecular mass:{F,cc:molmass}amu\.\s*</record>
<transform process="pullupSingleton" xpath="./cml:list[@cmlx:templateRef='molmass']" />