optsetup

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id optsetup
name Optimization Coordinate Setup
pattern \s*-{20,}$s*Re dundantsInternalsCoordinates.*
endPattern \s*Nu mbersofsdegreessofsfreedom.*
endPattern2 \s**{10,}.*
endPattern3 ~
endOffset 1
keep first
xml:base job/optsetup.xml

Input.

    -----------------------------------------------------------------
                    Redundant Internal Coordinates


    -----------------------------------------------------------------
         Definition                    Initial Value    Approx d2E/dq
    -----------------------------------------------------------------
      1. B(H   1,O   0)                  1.0000         0.448900
      2. B(H   2,O   0)                  1.0000         0.448900
      3. A(H   1,O   0,H   2)           90.0000         0.306850 C
    -----------------------------------------------------------------

Number of atoms                         .... 3
Number of degrees of freedom            .... 3

Output text.

<comment class="example.output" id="optsetup">
        <module cmlx:templateRef="optsetup" dictRef="cc:userDefinedModule">
           <list>
              <scalar dataType="xsd:string" dictRef="x:restriction">A</scalar>
              <array dataType="xsd:integer" dictRef="x:serial" size="3">1 0 2</array>
              <scalar dataType="xsd:double" dictRef="x:parameter">90.0000</scalar>
              <scalar dataType="xsd:double" dictRef="o:d2E_dq">0.306850</scalar>
           </list>
        </module>
    </comment>

Template definition.

<record repeat="7" />
<templateList>  <template id="cartesian" pattern=".*C.*\(.*\).*C\s*" endPattern=".*" endPattern2="~" repeat="*">    <record>.*\.{A,x:restriction}\(\w+\s+{I,x:serial}\){F,x:parameter}{F,o:d2E_dq}.*C\s*</record>    <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:serial']" />
        </template>  <template id="bond" pattern=".*B\(.*\).*C\s*" endPattern=".*" endPattern2="~" repeat="*">    <record>.*\.{A,x:restriction}\(\w+\s+{I,x:serial},\w+\s+{I,x:serial}\){F,x:parameter}{F,o:d2E_dq}.*C\s*</record>    <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:serial']" />
        </template>  <template id="angle" pattern=".*A\(.*\).*C\s*" endPattern=".*" endPattern2="~" repeat="*">    <record>.*\.{A,x:restriction}\(\w+\s+{I,x:serial},\w+\s+{I,x:serial},\w+\s+{I,x:serial}\){F,x:parameter}{F,o:d2E_dq}.*C\s*</record>    <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:serial']" />
        </template>  <template id="dihedral" pattern=".*D\(.*\).*C\s*" endPattern=".*" endPattern2="~" repeat="*">    <record>.*\.{A,x:restriction}\(\w+\s+{I,x:serial},\w+\s+{I,x:serial},\w+\s+{I,x:serial},\w+\s+{I,x:serial}\){F,x:parameter}{F,o:d2E_dq}.*C\s*</record>    <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:serial']" />
        </template>  <template id="plane" pattern=".*L\(.*\).*C\s*" endPattern=".*" endPattern2="~" repeat="*">    <record>.*\.{A,x:restriction}\(\w+\s+{I,x:serial},\w+\s+{I,x:serial},\w+\s+{I,x:serial},\w+\s+{I,x:serial},{I,x:value}\){F,x:parameter}{F,o:d2E_dq}.*C\s*</record>    <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:serial']" />
        </template>
    </templateList>
<transform process="pullup" xpath=".//cml:list[./cml:scalar]" repeat="2" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />