ioChem-BD

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adf.runtype ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceADF log
idadf.runtype
pattern\s+\*\s+R\sU\sN\s+T\sY\sP\sE\s\:.*
endPattern\s*\*{80,}.*
offset-1
endOffset2
repeat*
xml:baseadf/runtype/runtype.xml

Input ​

                       ************************************
                       *  R U N   T Y P E : SINGLE POINT  *
                       ************************************

 ===============
 G E O M E T R Y  ***  Planar Molecule  ***
 ===============
  

 ATOMS
 =====                            X Y Z                    CHARGE
                                (Angstrom)             Nucl     +Core       At.Mass
                       --------------------------    ----------------       -------
    1  O               0.0000    0.0000    0.0000      8.00      6.00       15.9949
    2  H               0.0000   -0.6894   -0.5785      1.00      1.00        1.0078
    3  H               0.0000    0.6894   -0.5785      1.00      1.00        1.0078
...

=====================================
 S Y M M E T R Y ,   E L E C T R O N S
 =====================================
 ...


 ***************************************************************************************************

Output text ​

xml
<comment class="example.output" id="adf.runType">
      <module cmlx:lineCount="241" cmlx:templateRef="adf.runtype">       
       <scalar dataType="xsd:string" dictRef="cc:runtype">SINGLE POINT</scalar>
         <module cmlx:lineCount="12" cmlx:templateRef="geometry">
          <molecule id="a25">
            <atomArray>
              <atom id="a1" elementType="O" x3="0.0" y3="0.0" z3="0.0">
                <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
              </atom>
              <atom id="a2" elementType="H" x3="0.0" y3="-0.6894" z3="-0.5785">
                <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
              </atom>
              <atom id="a3" elementType="H" x3="0.0" y3="0.6894" z3="-0.5785">
                <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
              </atom>
            </atomArray>
            <formula formalCharge="0" concise="H 2 O 1">
              <atomArray elementType="H O" count="2.0 1.0" />
            </formula>
            <bondArray>
              <bond atomRefs2="a1 a2" id="a1_a2" order="S" />
              <bond atomRefs2="a1 a3" id="a1_a3" order="S" />
            </bondArray>
            <property dictRef="cml:molmass">
              <scalar dataType="xsd:double" units="unit:dalton">18.01528</scalar>
            </property>
          </molecule>
        </module>
      </module>
    </comment>

Template definition ​

xml
<templateList>  <template pattern=".*R\sU\sN\s+T\sY\sP\sE.*" endPattern=".*" endOffset="0">    <record id="runtype">.*R\sU\sN\s+T\sY\sP\sE\s\:&#123;X,cc:runtype&#125;\*.*</record>    <transform process="pullup" repeat="2" xpath=".//cml:scalar[@dictRef='cc:runtype']" />
        </template>  <xi:include href="runtype/geometry.xml" />  <xi:include href="runtype/symmetry.xml" />   
    </templateList>
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />