l202.orient
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Gaussian log |
id |
l202.orient |
name |
input or standard orientation |
repeat |
* |
pattern |
\s*(Input|Standard)\s*orientation:\s*$\s*\-+\s* |
endPattern |
\s*\d.*$\s*\-+\s* |
endOffset |
2 |
xml:base |
l202/l202.orient.xml |
Input
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.093266
3 1 0 1.030741 0.000000 -0.364422
4 1 0 -0.515370 -0.892648 -0.364422
5 1 0 -0.515371 0.892648 -0.364422
---------------------------------------------------------------------
Output text
1<comment class="example.output" id="l202.orient">
2 <module cmlx:templateRef="l202.orient">
3 <molecule id="mol.l202.orient" cmlx:templateRef="atom">
4 <atomArray>
5 <atom id="a1" elementType="C" x3="0.0" y3="0.0" z3="0.0">
6 <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
7 <scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
8 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
9 </atom>
10 <atom id="a2" elementType="H" x3="0.0" y3="0.0" z3="1.093266">
11 <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
12 <scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
13 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
14 </atom>
15 <atom id="a3" elementType="H" x3="1.030741" y3="0.0" z3="-0.364422">
16 <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
17 <scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
18 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
19 </atom>
20 <atom id="a4" elementType="H" x3="-0.51537" y3="-0.892648" z3="-0.364422">
21 <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
22 <scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
23 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
24 </atom>
25 <atom id="a5" elementType="H" x3="-0.515371" y3="0.892648" z3="-0.364422">
26 <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
27 <scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
28 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
29 </atom>
30 </atomArray>
31 <formula formalCharge="0" concise="C 1 H 4">
32 <atomArray elementType="C H" count="1.0 4.0" />
33 </formula>
34 <bondArray>
35 <bond atomRefs2="a1 a2" id="a1_a2" order="S" />
36 <bond atomRefs2="a1 a3" id="a1_a3" order="S" />
37 <bond atomRefs2="a1 a4" id="a1_a4" order="S" />
38 <bond atomRefs2="a1 a5" id="a1_a5" order="S" />
39 </bondArray>
40 <property dictRef="cml:molmass">
41 <scalar dataType="xsd:double" units="unit:dalton">16.04246</scalar>
42 </property>
43 </molecule>
44 </module>
45 </comment>
Template definition
1<record repeat="5" />
2<record repeat="*" makeArray="true" id="atom">{I,cc:serial}{I,cc:elementType}{I,g:atomicType}{F,cc:x3}{F,cc:y3}{F,cc:z3}</record>
3<record />
4<transform process="createMolecule" xpath="./cml:list[@cmlx:templateRef='atom']/cml:array" id="mol.l202.orient" />
5<transform process="pullupSingleton" xpath="./cml:list" />
6<transform process="delete" xpath=".//cml:list[count(*)=0]" />
7<transform process="delete" xpath=".//cml:list[count(*)=0]" />