pcm

Implementation level

Type	Status
CML extraction template
HTML5 representation

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

<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:&#123;X,m:solvent&#125;</record>
<record>\s*Version:&#123;X,m:solventVersion&#125;</record>
<record>\s*Average\sarea\sfor\ssurface\selement\son\sthe\scavity\sboundary:&#123;F,m:avgarea&#125;.*</record>
<record>\s*Minimum\sradius\sfor\sadded\sspheres:&#123;F,m:minsphererad&#125;.*</record>
<record>\s*Calculation\stype\s+:&#123;X,m:calctype&#125;</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" />