l101.zmatvariables
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Gaussian log |
id |
l101.zmatvariables |
pattern |
\s*Symbolic.*$\s+Charge.*Multiplicity.*$[^\.]+ |
endPattern |
\s* |
repeat |
* |
xml:base |
l101/l101.zmatvariables.xml |
Input
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
H 1 B1
H 1 B2 2 A1
H 1 B3 2 A2 3 D1 0
H 1 B4 2 A3 3 D2 0
Variables:
B1 1.113
B2 1.113
B3 1.113
B4 1.113
A1 109.47124
A2 109.47119
D1 120.
A3 109.47123
D2 -120.
Output text
1<comment class="example.output" id="l101.zmatvariables">
2 <module cmlx:templateRef="l101.zmatvariables">
3 <map id="variableMap">
4 <link from="B1" to="1.113" />
5 <link from="B2" to="1.113" />
6 <link from="B3" to="1.113" />
7 <link from="B4" to="1.113" />
8 <link from="A1" to="109.47124" />
9 <link from="A2" to="109.47119" />
10 <link from="D1" to="120.0" />
11 <link from="A3" to="109.47123" />
12 <link from="D2" to="-120.0" />
13 </map>
14 <molecule id="zinitial" spinMultiplicity="1" formalCharge="0">
15 <zMatrix>
16 <length atomRefs2="a1 a2">1.113</length>
17 <length atomRefs2="a1 a3">1.113</length>
18 <angle atomRefs3="a2 a1 a3">109.47124</angle>
19 <length atomRefs2="a1 a4">1.113</length>
20 <angle atomRefs3="a2 a1 a4">109.47119</angle>
21 <torsion atomRefs4="a3 a2 a1 a4">120.0</torsion>
22 <length atomRefs2="a1 a5">1.113</length>
23 <angle atomRefs3="a2 a1 a5">109.47123</angle>
24 <torsion atomRefs4="a3 a2 a1 a5">-120.0</torsion>
25 </zMatrix>
26 <atomArray>
27 <atom elementType="C" id="a1" x3="1.113" y3="0.0" z3="0.0" />
28 <atom elementType="H" id="a2" x3="0.0" y3="0.0" z3="0.0" />
29 <atom elementType="H" id="a3" x3="1.4840003546705822" y3="1.0493463378857821" z3="0.0" />
30 <atom elementType="H" id="a4" x3="1.4839994389430116" y3="-0.524673330822134" z3="0.9087608663603304" />
31 <atom elementType="H" id="a5" x3="1.484000171525091" y3="-0.5246732013187714" z3="-0.9087606420539267" />
32 </atomArray>
33 </molecule>
34 </module>
35 </comment>
Template definition
1<record />
2<record id="chargemult">\s*Charge\s*={I,x:formalCharge}\s*Multiplicity\s*={I,x:multiplicity}\s*</record>
3<record id="atom1">\s*{A,cc:elementType}\s*</record>
4<record id="atom2">\s*{A,cc:elementType}\s{I,x:junk}\s{A,cc:name}\s*</record>
5<record id="atom3">\s*{A,cc:elementType}\s{I,x:junk}\s{A,cc:name}\s{I,x:junk}\s{A,cc:name}\s*</record>
6<record id="atom4" repeat="*">\s*{A,cc:elementType}\s{I,x:junk}\s{A,cc:name}\s{I,x:junk}\s{A,cc:name}\s{I,x:junk}\s{A,cc:name}\s{I,g:unknown}\s*</record>
7<record />
8<record id="variable" repeat="*">\s*{A,x:name}\s{F,x:value}\s*</record>
9<transform process="addMap" xpath="." id="variableMap" from=".//cml:scalar[@dictRef='x:name']" to=".//cml:scalar[@dictRef='x:value']" />
10<transform process="delete" xpath="./cml:list[@cmlx:templateRef='variable']" />
11<transform process="createAtom" xpath=".//cml:scalar[@dictRef='cc:elementType']" />
12<transform process="setValue" xpath=".//cml:list/cml:scalar[2] | .//cml:list/cml:scalar[4] | .//cml:list/cml:scalar[6]" map="//cml:map[@id='variableMap']" value="$string(.)" />
13<transform process="createLength" xpath=".//cml:list/cml:list[cml:atom]" atomRefs="$string(cml:scalar[1]) $string(cml:atom/@id)" value="$string(cml:scalar[2])" />
14<transform process="createAngle" xpath=".//cml:list/cml:list[cml:atom]" atomRefs="$string(cml:scalar[3]) $string(cml:scalar[1]) $string(cml:atom/@id)" value="$string(cml:scalar[4])" />
15<transform process="createTorsion" xpath=".//cml:list/cml:list[cml:atom]" atomRefs="$string(cml:scalar[5]) $string(cml:scalar[3]) $string(cml:scalar[1]) $string(cml:atom/@id)" value="$string(cml:scalar[6])" />
16<transform process="createZMatrix" xpath="." id="zinitial" />
17<transform process="addAttribute" xpath=".//cml:molecule" name="spinMultiplicity" value="$string(..//cml:scalar[@dictRef='x:multiplicity'])" />
18<transform process="addAttribute" xpath=".//cml:molecule" name="formalCharge" value="$string(..//cml:scalar[@dictRef='x:formalCharge'])" />
19<transform process="delete" xpath="./cml:list" />