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l301.pcm.nonstandard ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl301.pcm.nonstandard
pattern\sUsing\sthe\sfollowing\snon\-standard\sinput\sfor\sPCM:.*
endPattern\s*\-\-\-\send\sof\snon\-standard\sinput\..*
namePolarizable continuum model - nonstandard
endOffset1
repeat*
xml:basel301/l301.pcm.nonstandard.xml

Input ​

 Using the following non-standard input for PCM:
 EPS=37.8
 RSOLV=2.642
 SPHEREONH=25
 SPHEREONH=26
 SPHEREONH=27
 SPHEREONH=28
 SPHEREONH=29
 SPHEREONH=30
 SPHEREONH=31
 SPHEREONH=32
 SPHEREONH=33
 SPHEREONH=34
 SPHEREONH=35
 SPHEREONH=36
 SPHEREONH=37
 SPHEREONH=38
 SPHEREONH=39
 SPHEREONH=40
 SPHEREONH=41
 SPHEREONH=42
 SPHEREONH=43
 SPHEREONH=44
 SPHEREONH=45
 --- end of non-standard input.

Output text ​

xml
<comment class="example.output" id="l301.pcm.nonstandard1">       
        <module cmlx:lineCount="25" cmlx:templateRef="l301.pcm.nonstandard">
            <scalar dataType="xsd:double" dictRef="cc:eps">37.8</scalar>
            <scalar dataType="xsd:double" dictRef="cc:rsolv" units="nonsi:angstrom">2.642</scalar>
            <array dataType="xsd:integer" size="21" dictRef="cc:sphereonh">25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
        </module>     
    </comment>

Template definition ​

xml
<record repeat="1" />
<record id="eps">\s+EPS\=&#123;F,cc:eps&#125;</record>
<record id="rsolv">\s+RSOLV\=&#123;F,cc:rsolv&#125;</record>
<record id="sphereonh" repeat="*">\s+SPHEREONH\=&#123;I,cc:sphereonh&#125;</record>
<record repeat="1" />
<transform process="createArray" xpath="." from="./descendant-or-self::cml:scalar[@dictRef='cc:sphereonh']" />
<transform process="pullup" xpath="./cml:list/*" repeat="1" />
<transform process="delete" xpath="./descendant-or-self::cml:list[count(*)=0]" />
<transform process="addUnits" xpath="./cml:scalar[@dictRef='cc:rsolv']" value="nonsi:angstrom" />