optsetup
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Orca log |
id |
optsetup |
name |
Optimization Coordinate Setup |
pattern |
\s*-{20,}$\s*Redundant\sInternal\sCoordinates.* |
endPattern |
\s*Number\sof\sdegrees\sof\sfreedom.* |
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
1<comment class="example.output" id="optsetup">
2 <module cmlx:templateRef="optsetup" dictRef="cc:userDefinedModule">
3 <list>
4 <scalar dataType="xsd:string" dictRef="x:restriction">A</scalar>
5 <array dataType="xsd:integer" dictRef="x:serial" size="3">1 0 2</array>
6 <scalar dataType="xsd:double" dictRef="x:parameter">90.0000</scalar>
7 <scalar dataType="xsd:double" dictRef="o:d2E_dq">0.306850</scalar>
8 </list>
9 </module>
10 </comment>
Template definition
1<record repeat="7" />
2<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']" />
3 </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']" />
4 </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']" />
5 </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']" />
6 </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']" />
7 </template>
8 </templateList>
9<transform process="pullup" xpath=".//cml:list[./cml:scalar]" repeat="2" />
10<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
11<transform process="delete" xpath=".//cml:list[count(*) = 0]" />