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grrm.input ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGRRM input
idgrrm.input
nameGRRM input
xml:basetopTemplate.xml

Input ​

# SC-AFIR2/B3LYP/Def2SVP

0 1
C          0.051911596139         -0.000000000000          0.000000000000
O          1.251598064141          0.000000000000         -0.000000000000
H         -0.551754830140          0.944696873126         -0.000000000000
H         -0.551754830140         -0.944696873126         -0.000000000000
Options
Add Interaction
Gamma=1000.0
END
GauMem=400
GauProc=4

Output text ​

xml
<comment class="example.output" id="grrm.input">
        <module id="grrm.input">
           <module cmlx:templateRef="job">
              <module cmlx:templateRef="input-desc">
                 <list cmlx:templateRef="method">
                    <scalar dataType="xsd:string" dictRef="cc:jobtype">SC-AFIR2</scalar>
                    <scalar dataType="xsd:string" dictRef="cc:method">B3LYP</scalar>
                    <scalar dataType="xsd:string" dictRef="cc:basis">Def2SVP</scalar>
                 </list>
                 <list cmlx:templateRef="charge-mult">
                    <scalar dataType="xsd:integer" dictRef="cc:charge">0</scalar>
                    <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                 </list>
                 <module cmlx:templateRef="input-coordinates">
                    <molecule cmlx:templateRef="input" id="molecule">
                       <atomArray>
                          <atom elementType="C" id="a1" x3="0.0519116" y3="-0.0000" z3="0.0000">
                             <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                          </atom>
                          <atom elementType="O" id="a2" x3="1.25159806" y3="0.0000" z3="-0.0000">
                             <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                          </atom>
                          <atom elementType="H" id="a3" x3="-0.55175483" y3="0.94469687" z3="-0.0000">
                             <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                          </atom>
                          <atom elementType="H" id="a4" x3="-0.55175483" y3="-0.94469687" z3="-0.0000">
                             <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                          </atom>
                       </atomArray>
                       <bondArray>
                          <bond atomRefs2="a1 a2" order="S" />
                          <bond atomRefs2="a1 a3" order="S" />
                          <bond atomRefs2="a1 a4" order="S" />
                       </bondArray>
                       <formula concise="CH2O">
                          <atomArray count="1 2 1" elementType="C H O" />
                       </formula>
                       <property dictRef="cml:molmass">
                          <scalar units="unit:dalton">28.0101</scalar>
                       </property>
                    </molecule>
                 </module>
              </module>
           </module>
        </module>
    </comment>

Template definition ​

xml
<templateList id="init">  <template id="job" pattern=".*" endPattern="~">    <templateList>      <template id="input-desc" pattern="#.*/.*/.*" endPattern="\s*Options\s*" endPattern2="~">        <record id="method">#\s*&#123;X,cc:jobtype&#125;/&#123;X,cc:method&#125;/&#123;X,cc:basis&#125;\s*</record>        <record id="null" repeat="1" />        <record id="charge-mult">\s*&#123;I,cc:charge&#125;\s*&#123;I,cc:multiplicity&#125;</record>        <template id="input-coordinates" pattern="[A-Za-z]&#123;1,2&#125;\s*.*" endPattern="~">          <record makeArray="true" repeat="*" id="input">\s*&#123;A,compchem:elementType&#125;\s*&#123;F,compchem:x3&#125;\s*&#123;F,compchem:y3&#125;\s*&#123;F,compchem:z3&#125;\s*</record>          <transform process="createMolecule" xpath="./cml:list[@cmlx:templateRef='input']/cml:array" id="molecule" />          <transform process="pullupSingleton" xpath="./cml:list" />
                    </template>        <transform process="pullupSingleton" xpath="./cml:list" />        <transform process="delete" xpath="(//cml:list[@cmlx:templateRef='null'])" />
                </template>
            </templateList>
        </template>
    </templateList>