ioChem-BD

Appearance

dipole ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceVASP outcar
iddipole
nameDipole corrections
pattern\s*Dipole\scorrections.*
endPattern\s*
repeat*
xml:baseincar/dipole.xml

Input ​

 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      T    correct potential (dipole corrections)
   IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

Output text ​

xml
<comment class="example.output" id="dipole">
        <module cmlx:templateRef="dipole">
            <module>
                <list cmlx:templateRef="missingID">
                    <scalar dataType="xsd:string" dictRef="v:ldipol">T</scalar>
                </list>
            </module>
            <module>
                <list cmlx:templateRef="missingID">
                    <scalar dataType="xsd:integer" dictRef="v:idipol">3</scalar>
                </list>
            </module>
        </module>
    </comment>

Template definition ​

xml
<templateList>  <template pattern="\s*LDIPOL.*" endPattern=".*" endPattern2="~">    <record>\s*LDIPOL\s*=&#123;A,v:ldipol&#125;.*</record> 
        </template>  <template pattern="\s*IDIPOL.*" endPattern=".*" endPattern2="~">    <record>\s*IDIPOL\s*=&#123;I,v:idipol&#125;.*</record> 
        </template>
    </templateList>