l716.thermochemistry.mass

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
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/thermochemistry/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

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

Template definition

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