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l123.summary ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl123.summary
nameIntrinsic Reaction Coordinate step
repeat*
pattern\s*Energies\sreported\srelative\sto\sthe\sTS\senergy\sof.*
endPattern\s*-----------------.*$\s*
endOffset2
xml:basel123/l123.summary.xml

Output text

xml
<comment class="example.output" id="l123.summary">
 Energies reported relative to the TS energy of        -955.776024
 --------------------------------------------------------------------------
    Summary of reaction path following
 --------------------------------------------------------------------------
                        Energy    RxCoord
   1                   -0.00134  -1.81099
   2                   -0.00113  -1.45002
   3                   -0.00078  -1.08790
   4                   -0.00039  -0.72665
   5                   -0.00011  -0.36396
   6                    0.00000   0.00000
   7                   -0.00011   0.36396
   8                   -0.00039   0.72665
   9                   -0.00078   1.08790
  10                   -0.00113   1.45002
  11                   -0.00134   1.81099
 --------------------------------------------------------------------------

    </comment>

Output text

xml
<comment id="l123.summary" class="example.output">
        <module cmlx:templateRef="l123.summary">
            <scalar dataType="xsd:double" dictRef="cc:relativeEnergy">-955.776024</scalar>
            <module cmlx:templateRef="l123.summary.table">
                <array dataType="xsd:integer" dictRef="cc:step" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                <array dataType="xsd:double" dictRef="cc:deltaEnergy" size="11">-0.00134 -0.00113 -0.00078 -0.00039 -0.00011 0.00000 -0.00011 -0.00039 -0.00078 -0.00113 -0.00134</array>
                <array dataType="xsd:double" dictRef="cc:reactionCoordinate" size="11">-1.81099 -1.45002 -1.08790 -0.72665 -0.36396 0.00000 0.36396 0.72665 1.08790 1.45002 1.81099</array>
            </module>
        </module>        
    </comment>

Template definition

xml
<templateList>  <template id="l123.summary.energy" pattern="\s*Energies\sreported\srelative\sto\sthe\sTS\senergy\sof.*" endPattern=".*">    <record>\s*Energies\sreported\srelative\sto\sthe\sTS\senergy\sof&#123;F,cc:relativeEnergy&#125;</record>    <transform process="pullup" xpath=".//cml:scalar" repeat="2" />
        </template>  <template id="l123.summary.table" pattern="\s*Summary\sof\sreaction\spath\sfollowing.*" endPattern="\s*-----------------.*$\s" endOffset="1">    <record repeat="3" />    <record repeat="*" makeArray="true">&#123;I,cc:step&#125;&#123;F,cc:deltaEnergy&#125;&#123;F,cc:reactionCoordinate&#125;</record>    <transform process="pullup" xpath=".//cml:array" />
        </template>
    </templateList>
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />