pcm

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id pcm
name Polarizable Continuum Model (PCM)
pattern \s*PolarizablesContin uumsModels(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.

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

Template definition.

<record />
<record>\s*Solvent:{X,m:solvent}</record>
<record>\s*Version:{X,m:solventVersion}</record>
<record>\s*Average\sarea\sfor\ssurface\selement\son\sthe\scavity\sboundary:{F,m:avgarea}.*</record>
<record>\s*Minimum\sradius\sfor\sadded\sspheres:{F,m:minsphererad}.*</record>
<record>\s*Calculation\stype\s+:{X,m:calctype}</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='m:avgarea']" value="nonsi:angstrom2" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='m:minsphererad']" value="nonsi:angstrom" />