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fit.pointcharges ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceTurbomole log
idfit.pointcharges
nameFit 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:basefit/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 ​

xml
<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 ​

xml
<templateList>  <template id="fitcharges" pattern="\s*-&#123;20,&#125;\s*$\s*charges\sresulting\sfrom\sfit:\s*" endPattern="\s+\w+.*$\s*" endOffset="1">    <record repeat="5" />    <record repeat="*" makeArray="true">&#123;I,cc:serial&#125;&#123;A,cc:elementType&#125;\s+\S+\s+&#123;F,t:charge&#125;</record>    <transform process="pullup" xpath=".//cml:array" />    <transform process="delete" xpath=".//cml:list" />    <transform process="delete" xpath=".//cml:module" />
        </template>
    </templateList>