symmetry
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
MOLCAS log |
id |
symmetry |
name |
Symmetry information |
pattern |
\s*\+\+\s*Symmetry\sinformation.* |
pattern2 |
\s*\-\-\-\s*Group\sGenerators\s*\-\-\-\s* |
endPattern |
\s*\-\-\s* |
endPattern2 |
\s{10,}\S+.*$\s{0,5}\S+.* |
endPattern3 |
~ |
endOffset |
1 |
repeat |
* |
xml:base |
modules/symmetry.xml |
Input
++ Symmetry information:
---------------------
--- Group Generators ---
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
Character Table for D2h
E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i
ag 1 1 1 1 1 1 1 1
b3u 1 -1 1 -1 1 -1 1 -1 x
b2u 1 1 -1 -1 1 1 -1 -1 y
b1g 1 -1 -1 1 1 -1 -1 1 xy, Rz
b1u 1 1 1 1 -1 -1 -1 -1 z
b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry
b3g 1 1 -1 -1 -1 -1 1 1 yz, Rx
au 1 -1 -1 1 -1 1 1 -1 I
--
Output text
1<comment class="example.output" id="symmetry">
2 <module cmlx:templateRef="symmetry">
3 <scalar dataType="xsd:string" dictRef="m:symmdesc">Reflection in the yz-plane</scalar>
4 <scalar dataType="xsd:string" dictRef="m:symmdesc">Reflection in the xz-plane</scalar>
5 <scalar dataType="xsd:string" dictRef="m:symmdesc">Reflection in the xy-plane</scalar>
6 <module cmlx:templateRef="charactertable">
7 <list dictRef="m:symelemexample">
8 <scalar dataType="xsd:string" dictRef="m:symelemexample" />
9 <scalar dataType="xsd:string" dictRef="m:symelemexample">x</scalar>
10 <scalar dataType="xsd:string" dictRef="m:symelemexample">y</scalar>
11 <scalar dataType="xsd:string" dictRef="m:symelemexample">xy, Rz</scalar>
12 <scalar dataType="xsd:string" dictRef="m:symelemexample">z</scalar>
13 <scalar dataType="xsd:string" dictRef="m:symelemexample">xz, Ry</scalar>
14 <scalar dataType="xsd:string" dictRef="m:symelemexample">yz, Rx</scalar>
15 <scalar dataType="xsd:string" dictRef="m:symelemexample">I</scalar>
16 </list>
17 <scalar dataType="xsd:string" dictRef="m:symmelemdesc">D2h</scalar>
18 <array dataType="xsd:string" dictRef="m:symmelementrow" size="8">E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i</array>
19 <array dataType="xsd:string" dictRef="m:irreductiblerepcol" size="8">ag b3u b2u b1g b1u b2g b3g au</array>
20
21 <matrix cols="8" dataType="xsd:integer" dictRef="m:characters" rows="8">1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 -1 1 1 -1 -1 1 1 -1 -1 1 -1 -1 1 1 -1 -1 1 1 1 1 1 -1 -1 -1 -1 1 -1 1 -1 -1 1 -1 1 1 1 -1 -1 -1 -1 1 1 1 -1 -1 1 -1 1 1 -1</matrix>
22 </module>
23 </module>
24 </comment>
Template definition
1<templateList> <template pattern="\s*\-\-\-\s*Group\sGenerators\s*\-\-\-\s*" endPattern="\s*"> <record /> <record repeat="*">{X,m:symmdesc}</record> <transform process="pullup" xpath=".//cml:scalar" repeat="2" />
2 </template> <template id="charactertable" pattern="\s*Character\sTable\sfor.*" endPattern=".*\S\s*$\s*" endPattern2="\s{10,}\S+.*$\s{0,5}\S+.*" endPattern3="~" endOffset="1"> <record>\s*Character\sTable\sfor{X,m:symmelemdesc}</record> <record /> <record>{1_20A,m:symmelementrow}</record> <record repeat="*">{A,m:irreductiblerepcol}{1_20I,m:characters}{X,m:symelemexample}</record>
3 </template>
4 </templateList>
5<transform process="createArray" xpath=".//cml:module[@cmlx:templateRef='charactertable']" from=".//cml:scalar[@dictRef='m:irreductiblerepcol']" />
6<transform process="createMatrix" xpath=".//cml:module[@cmlx:templateRef='charactertable']" from=".//cml:array[@dictRef='m:characters']" dictRef="m:characters" />
7<transform process="addChild" xpath=".//cml:module[@cmlx:templateRef='charactertable']" elementName="cml:list" dictRef="m:symelemexample" />
8<transform process="move" xpath=".//cml:scalar[@dictRef='m:symelemexample']" to=".//cml:module[@cmlx:templateRef='charactertable']/cml:list[@dictRef='m:symelemexample']" />
9<transform process="move" xpath=".//cml:scalar[@dictRef='m:symmelemdesc']" to=".//cml:module[@cmlx:templateRef='charactertable']" />
10<transform process="move" xpath=".//cml:array" to=".//cml:module[@cmlx:templateRef='charactertable']" />
11<transform process="move" xpath=".//cml:matrix" to=".//cml:module[@cmlx:templateRef='charactertable']" />
12<transform process="delete" xpath=".//cml:list[count(*)=0]" />
13<transform process="delete" xpath=".//cml:list[count(*)=0]" />
14<transform process="delete" xpath=".//cml:module[count(*)=0]" />