fit.pointcharges
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Turbomole log |
id |
fit.pointcharges |
name |
Fit of point charges due to electrostatic potential |
pattern |
\s*={20,}\s*$\s*fit\sof\spoint\scharges\sdue\sto\selectrostatic\spotential.* |
endPattern |
\s*$\s*={20,}\s* |
repeat |
* |
xml:base |
fit/fit.pointcharges.xml |
Input
==============================================================================
fit of point charges due to electrostatic potential
==============================================================================
...
------------------------------------------------------------------------------
charges resulting from fit:
------------------------------------------------------------------------------
atom radius/au charge
1 c 4.497548 0.276087
2 c 4.497548 -0.215139
3 c 4.497548 -0.287583
4 c 4.497548 0.316100
5 c 4.497548 -0.218323
6 c 4.497548 -0.240288
7 h 3.174740 0.163610
8 h 3.174740 0.150389
9 h 3.174740 0.170721
10 h 3.174740 0.164721
11 f 3.889056 -0.171465
12 o 4.021337 -0.515902
13 h 3.174740 0.407072
..
==============================================================================
Output text
1<comment class="example.output" id="fit.pointcharges">
2 <module cmlx:templateRef="fit.pointcharges">
3 <module cmlx:templateRef="fitcharges">
4 <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
5 <array dataType="xsd:string" dictRef="cc:elementType" size="13">c c c c c c h h h h f o h</array>
6 <array dataType="xsd:double" dictRef="t:charge" size="13">0.276087 -0.215139 -0.287583 0.316100 -0.218323 -0.240288 0.163610 0.150389 0.170721 0.164721 -0.171465 -0.515902 0.407072</array>
7 </module>
8 </module>
9 </comment>
Template definition
1<templateList> <template id="fitcharges" pattern="\s*-{20,}\s*$\s*charges\sresulting\sfrom\sfit:\s*" endPattern="\s+\w+.*$\s*" endOffset="1"> <record repeat="5" /> <record repeat="*" makeArray="true">{I,cc:serial}{A,cc:elementType}\s+\S+\s+{F,t:charge}</record> <transform process="pullup" xpath=".//cml:array" /> <transform process="delete" xpath=".//cml:list" /> <transform process="delete" xpath=".//cml:module" />
2 </template>
3 </templateList>