fit.pointcharges

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Turbomole log
id fit.pointcharges
name Fit of point charges due to electrostatic potential
pattern \s*={20,}s *$s*fitsofspointschargessdue stoselectrostaticspotential.*
endPattern \s*$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.

<comment class="example.output" id="fit.pointcharges">
        <module cmlx:templateRef="fit.pointcharges">
            <module cmlx:templateRef="fitcharges">
                <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                <array dataType="xsd:string" dictRef="cc:elementType" size="13">c c c c c c h h h h f o h</array>
                <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>
            </module>
        </module>
    </comment>

Template definition.

<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" />
        </template>
    </templateList>