l716.forces

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Gaussian log

id

l716.forces

repeat

*

pattern

\s*\-+\s*$\s*Center\s+Atomic\s+Forces \(Hartrees/Bohr\)\s*

endPattern

\s*Cartesian Forces:.*

endOffset

1

xml:base

l716/l716.forces.xml

Input

-------------------------------------------------------------------
Center     Atomic                   Forces (Hartrees/Bohr)
Number     Number              X              Y              Z
-------------------------------------------------------------------
   1          6           0.000000000    0.000000000    0.000000000
   2          1          -0.000000001   -0.000000002   -0.012566491
   3          1          -0.011847801   -0.000000001    0.004188832
   4          1           0.005923900    0.010260499    0.004188828
   5          1           0.005923903   -0.010260496    0.004188832
-------------------------------------------------------------------
Cartesian Forces:  Max     0.012566491 RMS     0.006489308

Output text

 1<comment class="example.output" id="l716.forces">
 2    <module cmlx:templateRef="l716.forces">
 3      <list cmlx:lineCount="5" cmlx:templateRef="force">
 4        <array dataType="xsd:integer" dictRef="x:serial" size="5">1 2 3 4 5</array>
 5        <array dataType="xsd:integer" dictRef="x:elementType" size="5">6 1 1 1 1</array>
 6        <list>
 7          <array dataType="xsd:double" size="3" dictRef="cc:force">0.0 0.0 0.0</array>
 8          <array dataType="xsd:double" size="3" dictRef="cc:force">-1.0E-9 -2.0E-9 -0.012566491</array>
 9          <array dataType="xsd:double" size="3" dictRef="cc:force">-0.011847801 -1.0E-9 0.004188832</array>
10          <array dataType="xsd:double" size="3" dictRef="cc:force">0.0059239 0.010260499 0.004188828</array>
11          <array dataType="xsd:double" size="3" dictRef="cc:force">0.005923903 -0.010260496 0.004188832</array>
12        </list>
13      </list>
14      <list cmlx:templateRef="cartesianforce">
15        <scalar dataType="xsd:double" dictRef="cc:maxforce">0.012566491</scalar>
16        <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006489308</scalar>
17      </list>
18    </module>
19  </comment>

Template definition

1<record repeat="4" />
2<record repeat="*" id="force" makeArray="true">\s*{I,x:serial}{I,x:elementType}{3F,cc:force}\s*</record>
3<record />
4<record id="cartesianforce">\s*Cartesian Forces:\s+Max{F,cc:maxforce}\s*RMS{F,cc:rmsforce}\s*</record>
5<transform process="split" xpath=".//cml:array[@dictRef='cc:force']" cols="3" />
6<transform process="pullupSingleton" xpath=".//cml:list" />
7<transform process="delete" xpath=".//cml:list[count(*)=0]" />
8<transform process="delete" xpath=".//cml:list[count(*)=0]" />