constraint
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
MOLCAS log |
id |
constraint |
name |
Contraints section |
pattern |
\s*(?i)()(CONSTRAINTS){5,}.* |
endPattern |
\s*(?i)()(CONSTRAINTS){5,}.*$\s*(?i)()(CONSTRAINTS){5,}.* |
endOffset |
2 |
xml:base |
modules/constraint.xml |
Input
ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints
ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints
Constraints Constraints
Constraints C O N S T R A I N T S Constraints
Constraints Constraints
************************************************************************************************************************
A = ANGLE H1 O H2
VALUES
A = 110 DEGREES
************************************************************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
A : Angle= 108.9246 / Degree 1.901094 / rad
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 1.901094 1.919862
Constraints Constraints
ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints
ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints
Output text
1<comment class="example.output" id="constraint">
2 <module cmlx:templateRef="constraint">
3 <list>
4 <scalar dataType="xsd:string" dictRef="m:restrictionlabel">A</scalar>
5 <scalar dataType="xsd:string" dictRef="m:restriction">ANGLE</scalar>
6 <scalar dataType="xsd:string" dictRef="m:restrictionextras">H1 O H2</scalar>
7 </list>
8 <list>
9 <scalar dataType="xsd:string" dictRef="m:restrictionlabel">A</scalar>
10 <scalar dataType="xsd:string" dictRef="m:restrictionvalue">110</scalar>
11 <scalar dataType="xsd:string" dictRef="m:restrictionunit">DEGREES</scalar>
12 </list>
13 </module>
14 </comment>
Template definition
1<template pattern="\s*\*{40,}\s*$\s*.*(ANGLE|BOND|DIHEDRAL|OUTOFP).*" endPattern="\s*VALUES.*"> <record /> <record repeat="*">{A,m:restrictionlabel}={A,m:restriction}{X,m:restrictionextras}</record>
2 </template>
3<template pattern="\s*VALUES.*" endPatern="\s*\*{40,}"> <record /> <record repeat="*">{A,m:restrictionlabel}={A,m:restrictionvalue}{X,m:restrictionunit}</record>
4 </template>
5<transform process="move" xpath=".//cml:list/cml:list" to="." />
6<transform process="delete" xpath=".//cml:list[count(*)=0]" />
7<transform process="delete" xpath=".//cml:module" />