l301.pcm.nonstandard

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Gaussian log

id

l301.pcm.nonstandard

pattern

\sUsing\sthe\sfollowing\snon\-standard\sinput\sfor\sPCM:.*

endPattern

\s*\-\-\-\send\sof\snon\-standard\sinput\..*

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

1<comment class="example.output" id="l301.pcm.nonstandard1">
2        <module cmlx:lineCount="25" cmlx:templateRef="l301.pcm.nonstandard">
3            <scalar dataType="xsd:double" dictRef="cc:eps">37.8</scalar>
4            <scalar dataType="xsd:double" dictRef="cc:rsolv" units="nonsi:angstrom">2.642</scalar>
5            <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>
6        </module>
7    </comment>

Template definition

1<record repeat="1" />
2<record id="eps">\s+EPS\={F,cc:eps}</record>
3<record id="rsolv">\s+RSOLV\={F,cc:rsolv}</record>
4<record id="sphereonh" repeat="*">\s+SPHEREONH\={I,cc:sphereonh}</record>
5<record repeat="1" />
6<transform process="createArray" xpath="." from="./descendant-or-self::cml:scalar[@dictRef='cc:sphereonh']" />
7<transform process="pullup" xpath="./cml:list/*" repeat="1" />
8<transform process="delete" xpath="./descendant-or-self::cml:list[count(*)=0]" />
9<transform process="addUnits" xpath="./cml:scalar[@dictRef='cc:rsolv']" value="nonsi:angstrom" />