pcm

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

MOLCAS log

id

pcm

name

Polarizable Continuum Model (PCM)

pattern

\s*Polarizable\sContinuum\sModel\s\(PCM\)\sactivated.*

endPattern

\s*

xml:base

modules/pcm.xml

Input

Polarizable Continuum Model (PCM) activated
Solvent:water
Version: Conductor
Average area for surface element on the cavity boundary: 0.4000 Angstrom^2
Minimum radius for added spheres: 0.2000 Angstrom
Calculation type    : equilibrium

Output text

1<comment class="example.output" id="pcm">
2         <module cmlx:templateRef="pcm">
3            <scalar dataType="xsd:string" dictRef="m:solvent">Water</scalar>
4            <scalar dataType="xsd:string" dictRef="m:solventVersion">Dielectric</scalar>
5            <scalar dataType="xsd:double" dictRef="m:avgarea" units="nonsi:angstrom2">0.4000</scalar>
6            <scalar dataType="xsd:double" dictRef="m:minsphererad" units="nonsi:angstrom">0.2000</scalar>
7            <scalar dataType="xsd:string" dictRef="m:calctype">equilibrium</scalar>
8         </module>
9    </comment>

Template definition

 1<record />
 2<record>\s*Solvent:{X,m:solvent}</record>
 3<record>\s*Version:{X,m:solventVersion}</record>
 4<record>\s*Average\sarea\sfor\ssurface\selement\son\sthe\scavity\sboundary:{F,m:avgarea}.*</record>
 5<record>\s*Minimum\sradius\sfor\sadded\sspheres:{F,m:minsphererad}.*</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:avgarea']" value="nonsi:angstrom2" />
10<transform process="addUnits" xpath=".//cml:scalar[@dictRef='m:minsphererad']" value="nonsi:angstrom" />