l101.zmat2
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Gaussian log |
id |
l101.zmat2 |
pattern |
\s+Charge.*Multiplicity\s\=\s\S+\s*$\s*\d+\s*\d+.* |
endPattern |
\s* |
xml:base |
l101/l101.zmat2.xml |
Input
Charge = 1 Multiplicity = 1
29 0 0.63977 -0.76231 0.44114
7 0 -1.04852 2.10943 0.53365
6 0 -0.74977 3.3482 0.13047
6 0 -2.06242 2.45569 -1.48941
6 0 -1.35572 3.59703 -1.13251
7 0 -0.44078 -0.864 -1.30784
6 0 -0.19719 -1.69056 -2.34008
6 0 -1.42913 -2.06672 -2.92901
6 0 -2.44773 -1.42896 -2.22813
7 0 -1.12595 -0.69754 1.57126
6 0 -1.36268 -0.989 2.85878
6 0 -2.7152 -0.68807 3.16021
6 0 -3.30982 -0.20358 2.00266
Output text
1<comment class="example.output" id="l101.zmat2">
2 <module cmlx:templateRef="l101.zmat2">
3 <molecule cmlx:templateRef="atom" formalCharge="1" id="zmat" spinMultiplicity="1">
4 <atomArray>
5 <atom elementType="Cu" id="a1" x3="0.63977" y3="-0.76231" z3="0.44114">
6 <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
7 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">29</scalar>
8 </atom>
9 <atom elementType="N" id="a2" x3="-1.04852" y3="2.10943" z3="0.53365">
10 <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
11 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
12 </atom>
13 <atom elementType="C" id="a3" x3="-0.74977" y3="3.3482" z3="0.13047">
14 <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
15 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
16 </atom>
17 <atom elementType="C" id="a4" x3="-2.06242" y3="2.45569" z3="-1.48941">
18 <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
19 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
20 </atom>
21 <atom elementType="C" id="a5" x3="-1.35572" y3="3.59703" z3="-1.13251">
22 <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
23 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
24 </atom>
25 <atom elementType="N" id="a6" x3="-0.44078" y3="-0.864" z3="-1.30784">
26 <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
27 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
28 </atom>
29 <atom elementType="C" id="a7" x3="-0.19719" y3="-1.69056" z3="-2.34008">
30 <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
31 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
32 </atom>
33 <atom elementType="C" id="a8" x3="-1.42913" y3="-2.06672" z3="-2.92901">
34 <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
35 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
36 </atom>
37 <atom elementType="C" id="a9" x3="-2.44773" y3="-1.42896" z3="-2.22813">
38 <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
39 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
40 </atom>
41 <atom elementType="N" id="a10" x3="-1.12595" y3="-0.69754" z3="1.57126">
42 <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
43 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
44 </atom>
45 <atom elementType="C" id="a11" x3="-1.36268" y3="-0.989" z3="2.85878">
46 <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
47 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
48 </atom>
49 <atom elementType="C" id="a12" x3="-2.7152" y3="-0.68807" z3="3.16021">
50 <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
51 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
52 </atom>
53 <atom elementType="C" id="a13" x3="-3.30982" y3="-0.20358" z3="2.00266">
54 <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
55 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
56 </atom>
57 </atomArray>
58 </molecule>
59 </module>
60 </comment>
Template definition
1<record id="charge">\s*Charge\s*={I,g:charge}\s*Multiplicity\s*={I,g:mult}</record>
2<record id="atom" repeat="*" makeArray="true">\s*{I,cc:elementType}{I,g:type}{F,cc:x3}{F,cc:y3}{F,cc:z3}</record>
3<record id="atom" repeat="*" makeArray="true">\s*{A,cc:elementType}{I,g:type}{F,cc:x3}{F,cc:y3}{F,cc:z3}</record>
4<transform process="createMolecule" id="zmat" xpath=".//cml:array" />
5<transform process="move" to=".//cml:molecule" xpath="./cml:list[@cmlx:templateRef='charge']" />
6<transform process="addAttribute" xpath=".//cml:molecule[@id='zmat']" name="formalCharge" value="$string(.//cml:scalar[@dictRef='g:charge'])" />
7<transform process="addAttribute" xpath=".//cml:molecule[@id='zmat']" name="spinMultiplicity" value="$string(.//cml:scalar[@dictRef='g:mult'])" />
8<transform process="delete" xpath="./cml:list[@cmlx:templateRef='charge']" />
9<transform process="pullupSingleton" xpath="./cml:list" />