grrm.input
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
GRRM input |
id |
grrm.input |
name |
GRRM input |
xml:base |
topTemplate.xml |
Input
# SC-AFIR2/B3LYP/Def2SVP
0 1
C 0.051911596139 -0.000000000000 0.000000000000
O 1.251598064141 0.000000000000 -0.000000000000
H -0.551754830140 0.944696873126 -0.000000000000
H -0.551754830140 -0.944696873126 -0.000000000000
Options
Add Interaction
Gamma=1000.0
END
GauMem=400
GauProc=4
Output text
1<comment class="example.output" id="grrm.input">
2 <module id="grrm.input">
3 <module cmlx:templateRef="job">
4 <module cmlx:templateRef="input-desc">
5 <list cmlx:templateRef="method">
6 <scalar dataType="xsd:string" dictRef="cc:jobtype">SC-AFIR2</scalar>
7 <scalar dataType="xsd:string" dictRef="cc:method">B3LYP</scalar>
8 <scalar dataType="xsd:string" dictRef="cc:basis">Def2SVP</scalar>
9 </list>
10 <list cmlx:templateRef="charge-mult">
11 <scalar dataType="xsd:integer" dictRef="cc:charge">0</scalar>
12 <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
13 </list>
14 <module cmlx:templateRef="input-coordinates">
15 <molecule cmlx:templateRef="input" id="molecule">
16 <atomArray>
17 <atom elementType="C" id="a1" x3="0.0519116" y3="-0.0000" z3="0.0000">
18 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
19 </atom>
20 <atom elementType="O" id="a2" x3="1.25159806" y3="0.0000" z3="-0.0000">
21 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
22 </atom>
23 <atom elementType="H" id="a3" x3="-0.55175483" y3="0.94469687" z3="-0.0000">
24 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
25 </atom>
26 <atom elementType="H" id="a4" x3="-0.55175483" y3="-0.94469687" z3="-0.0000">
27 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
28 </atom>
29 </atomArray>
30 <bondArray>
31 <bond atomRefs2="a1 a2" order="S" />
32 <bond atomRefs2="a1 a3" order="S" />
33 <bond atomRefs2="a1 a4" order="S" />
34 </bondArray>
35 <formula concise="CH2O">
36 <atomArray count="1 2 1" elementType="C H O" />
37 </formula>
38 <property dictRef="cml:molmass">
39 <scalar units="unit:dalton">28.0101</scalar>
40 </property>
41 </molecule>
42 </module>
43 </module>
44 </module>
45 </module>
46 </comment>
Template definition
1<templateList id="init"> <template id="job" pattern=".*" endPattern="~"> <templateList> <template id="input-desc" pattern="#.*/.*/.*" endPattern="\s*Options\s*" endPattern2="~"> <record id="method">#\s*{X,cc:jobtype}/{X,cc:method}/{X,cc:basis}\s*</record> <record id="null" repeat="1" /> <record id="charge-mult">\s*{I,cc:charge}\s*{I,cc:multiplicity}</record> <template id="input-coordinates" pattern="[A-Za-z]{1,2}\s*.*" endPattern="~"> <record makeArray="true" repeat="*" id="input">\s*{A,compchem:elementType}\s*{F,compchem:x3}\s*{F,compchem:y3}\s*{F,compchem:z3}\s*</record> <transform process="createMolecule" xpath="./cml:list[@cmlx:templateRef='input']/cml:array" id="molecule" /> <transform process="pullupSingleton" xpath="./cml:list" />
2 </template> <transform process="pullupSingleton" xpath="./cml:list" /> <transform process="delete" xpath="(//cml:list[@cmlx:templateRef='null'])" />
3 </template>
4 </templateList>
5 </template>
6 </templateList>