kirkwood

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

MOLCAS log

id

kirkwood

name

Kirkwood model

pattern

\s*Reaction\sField\scalculation:\sthe\sKirkwood\smodel.*

endPattern

\s*

xml:base

modules/kirkwood.xml

Input

Reaction Field calculation: the Kirkwood model
 Dielectric Constant : 0.800E+02
 Eps_opt             : 0.100E+01
 Radius of Cavity(au): 0.475E+01
 l_Max               : 4
 Calculation type    : equilibrium

Output text

1<comment class="example.output" id="kirkwood">
2        <module cmlx:templateRef="kirkwood">
3            <scalar dataType="xsd:double" dictRef="m:dielectricvalue">0.800E+02</scalar>
4            <scalar dataType="xsd:double" dictRef="m:epsopt">0.100E+01</scalar>
5            <scalar dataType="xsd:double" dictRef="m:cavityradius" units="nonsi:angstrom">0.475E+01</scalar>
6            <scalar dataType="xsd:double" dictRef="m:lmax">4</scalar>
7            <scalar dataType="xsd:string" dictRef="m:calctype">equilibrium</scalar>
8        </module>
9    </comment>

Template definition

1<record />
2<record>\s*Dielectric\sConstant\s:{E,m:dielectricvalue}</record>
3<record>\s*Eps_opt\s*:{E,m:epsopt}</record>
4<record>\s*Radius\sof\sCavity\(au\):{E,m:cavityradius}</record>
5<record>\s*l_Max\s+:{F,m:lmax}</record>
6<record>\s*Calculation\stype\s+:{X,m:calctype}</record>
7<transform process="pullup" xpath=".//cml:scalar" />
8<transform process="delete" xpath=".//cml:list" />
9<transform process="addUnits" xpath=".//cml:scalar[@dictRef='m:cavityradius']" value="nonsi:angstrom" />