l202.orient

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l202.orient
name input or standard orientation
repeat *
pattern \s*(Input|Standard)\s*orientation:\s*$\s*\-+\s*
endPattern \s*\d.*$\s*\-+\s*
endOffset 2
xml:base l202/l202.orient.xml

Input.

                         Input orientation:
---------------------------------------------------------------------
Center     Atomic     Atomic              Coordinates (Angstroms)
Number     Number      Type              X           Y           Z
---------------------------------------------------------------------
   1          6             0        0.000000    0.000000    0.000000
   2          1             0        0.000000    0.000000    1.093266
   3          1             0        1.030741    0.000000   -0.364422
   4          1             0       -0.515370   -0.892648   -0.364422
   5          1             0       -0.515371    0.892648   -0.364422
---------------------------------------------------------------------

Output text.

<comment class="example.output" id="l202.orient">
    <module cmlx:templateRef="l202.orient">
      <molecule id="mol.l202.orient" cmlx:templateRef="atom">
        <atomArray>
          <atom id="a1" elementType="C" x3="0.0" y3="0.0" z3="0.0">
            <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
            <scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
            <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
          </atom>
          <atom id="a2" elementType="H" x3="0.0" y3="0.0" z3="1.093266">
            <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
            <scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
            <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
          </atom>
          <atom id="a3" elementType="H" x3="1.030741" y3="0.0" z3="-0.364422">
            <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
            <scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
            <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
          </atom>
          <atom id="a4" elementType="H" x3="-0.51537" y3="-0.892648" z3="-0.364422">
            <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
            <scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
            <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
          </atom>
          <atom id="a5" elementType="H" x3="-0.515371" y3="0.892648" z3="-0.364422">
            <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
            <scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
            <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
          </atom>
        </atomArray>
        <formula formalCharge="0" concise="C 1 H 4">
          <atomArray elementType="C H" count="1.0 4.0" />
        </formula>
        <bondArray>
          <bond atomRefs2="a1 a2" id="a1_a2" order="S" />
          <bond atomRefs2="a1 a3" id="a1_a3" order="S" />
          <bond atomRefs2="a1 a4" id="a1_a4" order="S" />
          <bond atomRefs2="a1 a5" id="a1_a5" order="S" />
        </bondArray>
        <property dictRef="cml:molmass">
          <scalar dataType="xsd:double" units="unit:dalton">16.04246</scalar>
        </property>
      </molecule>
    </module>
  </comment>

Template definition.

<record repeat="5" />
<record repeat="*" makeArray="true" id="atom">{I,cc:serial}{I,cc:elementType}{I,g:atomicType}{F,cc:x3}{F,cc:y3}{F,cc:z3}</record>
<record />
<transform process="createMolecule" xpath="./cml:list[@cmlx:templateRef='atom']/cml:array" id="mol.l202.orient" />
<transform process="pullupSingleton" xpath="./cml:list" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />