l9999.final

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Gaussian log

id

l9999.final

name

Final structure

repeat

*

pattern

\s*Final structure.*

endPattern

\s*([^ABD][^\d].*)?

xml:base

l9999/l9999.final.xml

Input

Final structure in terms of initial Z-matrix:
C
C,1,B1
C,1,B2,2,A1
C,1,B3,2,A2,3,D1,0
C,1,B4,2,A3,3,D2,0
H,1,B14,2,A13,3,D12,0
     Variables:
A10=144.25020869
A11=116.31414116
A12=96.15014513
B1=1.39971945
A9=98.08838206

Output text

 1<comment class="example.output" id="l9999.final">
 2    <module cmlx:templateRef="l9999.final">
 3      <list cmlx:templateRef="atom1">
 4        <scalar dataType="xsd:string" dictRef="g:elementType">C</scalar>
 5      </list>
 6      <list cmlx:templateRef="atom2">
 7        <list>
 8          <scalar dataType="xsd:string" dictRef="g:elementType">C</scalar>
 9          <scalar dataType="xsd:integer" dictRef="x:atomid">1</scalar>
10          <scalar dataType="xsd:string" dictRef="x:varid">B1</scalar>
11        </list>
12      </list>
13      <list cmlx:templateRef="atom3">
14        <list>
15          <scalar dataType="xsd:string" dictRef="g:elementType">C</scalar>
16          <scalar dataType="xsd:integer" dictRef="x:atomid">1</scalar>
17          <scalar dataType="xsd:string" dictRef="x:varid">B2</scalar>
18          <scalar dataType="xsd:integer" dictRef="x:atomid">2</scalar>
19          <scalar dataType="xsd:string" dictRef="x:varid">A1</scalar>
20        </list>
21      </list>
22      <list cmlx:templateRef="atom4">
23        <list>
24          <scalar dataType="xsd:string" dictRef="g:elementType">C</scalar>
25          <scalar dataType="xsd:integer" dictRef="x:atomid">1</scalar>
26          <scalar dataType="xsd:string" dictRef="x:varid">B3</scalar>
27          <scalar dataType="xsd:integer" dictRef="x:atomid">2</scalar>
28          <scalar dataType="xsd:string" dictRef="x:varid">A2</scalar>
29          <scalar dataType="xsd:integer" dictRef="x:atomid">3</scalar>
30          <scalar dataType="xsd:string" dictRef="x:varid">D1</scalar>
31          <scalar dataType="xsd:integer" dictRef="g:xxx">0</scalar>
32        </list>
33        <list>
34          <scalar dataType="xsd:string" dictRef="g:elementType">C</scalar>
35          <scalar dataType="xsd:integer" dictRef="x:atomid">1</scalar>
36          <scalar dataType="xsd:string" dictRef="x:varid">B4</scalar>
37          <scalar dataType="xsd:integer" dictRef="x:atomid">2</scalar>
38          <scalar dataType="xsd:string" dictRef="x:varid">A3</scalar>
39          <scalar dataType="xsd:integer" dictRef="x:atomid">3</scalar>
40          <scalar dataType="xsd:string" dictRef="x:varid">D2</scalar>
41          <scalar dataType="xsd:integer" dictRef="g:xxx">0</scalar>
42        </list>
43        <list>
44          <scalar dataType="xsd:string" dictRef="g:elementType">H</scalar>
45          <scalar dataType="xsd:integer" dictRef="x:atomid">1</scalar>
46          <scalar dataType="xsd:string" dictRef="x:varid">B14</scalar>
47          <scalar dataType="xsd:integer" dictRef="x:atomid">2</scalar>
48          <scalar dataType="xsd:string" dictRef="x:varid">A13</scalar>
49          <scalar dataType="xsd:integer" dictRef="x:atomid">3</scalar>
50          <scalar dataType="xsd:string" dictRef="x:varid">D12</scalar>
51          <scalar dataType="xsd:integer" dictRef="g:xxx">0</scalar>
52        </list>
53      </list>
54      <map id="variableMap">
55        <link to="144.25020869" from="A10" />
56        <link to="116.31414116" from="A11" />
57        <link to="96.15014513" from="A12" />
58        <link to="1.39971945" from="B1" />
59        <link to="98.08838206" from="A9" />
60      </map>
61    </module>
62  </comment>

Template definition

 1<record id="final" />
 2<record id="atom1">{A,g:elementType}</record>
 3<record id="atom2" repeat="1">{A,g:elementType},{I,x:atomid},{A,x:varid}</record>
 4<record id="atom3" repeat="1">{A,g:elementType},{I,x:atomid},{A,x:varid},{I,x:atomid},{A,x:varid}</record>
 5<record id="atom4" repeat="*">{A,g:elementType},{I,x:atomid},{A,x:varid},{I,x:atomid},{A,x:varid},{I,x:atomid},{A,x:varid},{I,g:xxx}</record>
 6<record id="variables">\s*Variables:\s*</record>
 7<record id="map" repeat="*">\s*{A,g:name}\s*=\s*{F,g:value}</record>
 8<transform process="addMap" xpath="." id="variableMap" from="./cml:list[@cmlx:templateRef='map']/cml:list/cml:scalar[@dictRef='g:name']" to="./cml:list[@cmlx:templateRef='map']/cml:list/cml:scalar[@dictRef='g:value']" />
 9<transform process="delete" xpath="./cml:list[@cmlx:templateRef='map']" />
10<transform process="delete" xpath=".//cml:list[count(*)=0]" />
11<transform process="delete" xpath=".//cml:list[count(*)=0]" />