l301.pcm.nonstandard

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l301.pcm.nonstandard
pattern \sUsingsthesfollowingsn on-standardsinputsforsPCM:.*
endPattern \s*—se ndsofsnon-standardsinput..*
name Polarizable continuum model - nonstandard
endOffset 1
repeat *
xml:base l301/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.

<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.

<record repeat="1" />
<record id="eps">\s+EPS\={F,cc:eps}</record>
<record id="rsolv">\s+RSOLV\={F,cc:rsolv}</record>
<record id="sphereonh" repeat="*">\s+SPHEREONH\={I,cc:sphereonh}</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" />