l202.distmat¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l202.distmat |
| name | Distance matrix |
| repeat | * |
| pattern | \s*Distance matrix.*$[\s\d]+ |
| endPattern | \s?[A-Z].* |
| xml:base | l202/l202.distmat.xml |
Input
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 1.534811 0.000000
3 Al 2.965253 1.534811 0.000000
4 Al 4.193182 2.964801 1.534811 0.000000
5 Al 5.135969 4.193182 2.965253 1.534811 0.000000
6 Al 5.727993 5.135187 4.193182 2.964801 1.534811
7 Al 5.930507 5.727993 5.135969 4.193182 2.965253
8 Al 5.727993 5.929603 5.727993 5.135187 4.193182
9 Al 5.135969 5.727993 5.930507 5.727993 5.135969
10 Al 4.193182 5.135187 5.727993 5.929603 5.727993
11 Al 2.965253 4.193182 5.135969 5.727993 5.930507
12 Al 1.534811 2.964801 4.193182 5.135187 5.727993
6 7 8 9 10
6 Al 0.000000
7 Al 1.534811 0.000000
8 Al 2.964801 1.534811 0.000000
9 Al 4.193182 2.965253 1.534811 0.000000
10 Al 5.135187 4.193182 2.964801 1.534811 0.000000
11 Al 5.727993 5.135969 4.193182 2.965253 1.534811
12 Al 5.929603 5.727993 5.135187 4.193182 2.964801
11 12
11 Al 0.000000
12 Al 1.534811 0.000000
Test
Input
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.113000 0.000000
3 H 1.113000 1.817522 0.000000
4 H 1.113000 1.817521 1.817522 0.000000
5 H 1.113000 1.817522 1.817522 1.817522 0.000000
Test
Output text
<comment class="example.output" id="l202.distmat.1">
<module cmlx:templateRef="l202.distmat">
<array dataType="xsd:double" size="78" dictRef="cc:distance">0.0 1.534811 0.0 2.965253 1.534811 0.0 4.193182 2.964801 1.534811 0.0 5.135969 4.193182 2.965253 1.534811 0.0 5.727993 5.135187 4.193182 2.964801 1.534811 0.0 5.930507 5.727993 5.135969 4.193182 2.965253 1.534811 0.0 5.727993 5.929603 5.727993 5.135187 4.193182 2.964801 1.534811 0.0 5.135969 5.727993 5.930507 5.727993 5.135969 4.193182 2.965253 1.534811 0.0 4.193182 5.135187 5.727993 5.929603 5.727993 5.135187 4.193182 2.964801 1.534811 0.0 2.965253 4.193182 5.135969 5.727993 5.930507 5.727993 5.135969 4.193182 2.965253 1.534811 0.0 1.534811 2.964801 4.193182 5.135187 5.727993 5.929603 5.727993 5.135187 4.193182 2.964801 1.534811 0.0</array>
</module>
</comment>
Output text
<comment class="example.output" id="l202.distmat.2">
<module cmlx:templateRef="l202.distmat">
<array dataType="xsd:double" size="15" dictRef="cc:distance">0.0 1.113 0.0 1.113 1.817522 0.0 1.113 1.817521 1.817522 0.0 1.113 1.817522 1.817522 1.817522 0.0</array>
</module>
</comment>
Template definition
<record repeat="1" id="y">{X,y:y}</record>
<templateList> <template id="l202.distance" pattern="\s{10}\s*\d+\s*[\d\s]*$.*" endPattern=".*$\s{10}\s*[\s\d]+.*" endPattern2="~" endOffset="1" repeat="*"> <record id="serial">{1_5I,x:serial}</record> <record repeat="*" id="row">\s*{I,g:row}\s{A,cc:elementType}\s{1_5F,cc:distance}</record>
</template>
</templateList>
<transform process="joinArrays" xpath=".//cml:array[@dictRef='x:serial']" />
<transform process="addAttribute" xpath=".//cml:array[@dictRef='cc:distance']" name="cmlx:row" value="$string(../cml:scalar[@dictRef='g:row'])" />
<transform process="joinArrays" xpath=".//cml:array[@cmlx:row]" key="$string(@cmlx:row)" />
<transform process="joinArrays" xpath=".//cml:module[@cmlx:templateRef='l202.distance'][1]//cml:list[@cmlx:templateRef='row']//cml:array" />
<transform process="delete" xpath=".//cml:scalar[@dictRef='y:y']" />
<transform process="delete" xpath=".//cml:scalar[@dictRef='g:row']" />
<transform process="delete" xpath=".//cml:scalar[@dictRef='cc:elementType']" />
<transform process="delete" xpath=".//cml:array[@dictRef='x:serial']" />
<transform process="delete" xpath="text()" />
<transform process="pullup" xpath=".//cml:array" repeat="3" />
<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='l202.distance']" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />