l101.isotope2¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l101.isotope2 |
| pattern | \s*Atom.*$\s*IAtWgt.* |
| endPattern | \s*Generating.* |
| endPattern2 | \s*$\s* |
| endPattern3 | \s*Leave\sLink.* |
| endPattern4 | ~ |
| endPattern5 | \s*(NMagM|AtZNuc)\=.*$\s*$\s+((?!Atom).)* |
| endOffset | 1 |
| xml:base | l101/l101.isotope2.xml |
Input
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 103 1 12 16 31 31 16 16 16 12
AtmWgt= 102.9048000 1.0078250 12.0000000 15.9949146 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000
NucSpn= 1 1 0 0 1 1 0 0 0 0
AtZEff=-229.5000000 -1.0000000 -3.9000000 -6.0000000-180.0000000-180.0000000 -6.0000000 -6.0000000 -6.0000000 -3.9000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= -0.0884000 2.7928460 0.0000000 0.0000000 1.1316000 1.1316000 0.0000000 0.0000000 0.0000000 0.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 12 1 1 12 12 12 12 12 12 12
AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 1 1 0 0 0 0 0 0 0
AtZEff= -3.9000000 -1.0000000 -1.0000000 -3.9000000 -3.9000000 -3.9000000 -3.9000000 -3.9000000 -3.9000000 -3.9000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Atom 21 22 23 24 25 26 27 28 29 30
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 0 0
AtZEff= -3.9000000 -3.9000000 -3.9000000 -3.9000000 -3.9000000 -3.9000000 -3.9000000 -3.9000000 -3.9000000 -3.9000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Atom 31
IAtWgt= 12
AtmWgt= 12.0000000
NucSpn= 0
AtZEff= -3.9000000
NQMom= 0.0000000
NMagM= 0.0000000
Output text
<comment class="example.output" id="l101.isotope2">
<module cmlx:lineCount="31" cmlx:templateRef="l101.isotope2">
<array dataType="xsd:integer" size="31" dictRef="x:x" cmlx:templateRef="atom">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
<array dataType="xsd:integer" size="31" dictRef="x:x" cmlx:templateRef="iatwgt">103 1 12 16 31 31 16 16 16 12 12 1 1 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
<array dataType="xsd:double" size="31" dictRef="x:x" cmlx:templateRef="atmwgt">102.9048 1.007825 12.0 15.9949146 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 12.0 12.0 1.007825 1.007825 12.0 12.0 12.0 12.0 12.0 12.0 12.0 12.0 12.0 12.0 12.0 12.0 12.0 12.0 12.0 12.0 12.0 12.0</array>
<array dataType="xsd:integer" size="31" dictRef="x:x" cmlx:templateRef="nucspn">1 1 0 0 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0</array>
<array dataType="xsd:double" size="31" dictRef="x:x" cmlx:templateRef="atzeff">-229.5 -1.0 -3.9 -6.0 -180.0 -180.0 -6.0 -6.0 -6.0 -3.9 -3.9 -1.0 -1.0 -3.9 -3.9 -3.9 -3.9 -3.9 -3.9 -3.9 -3.9 -3.9 -3.9 -3.9 -3.9 -3.9 -3.9 -3.9 -3.9 -3.9 -3.9</array>
<array dataType="xsd:double" size="31" dictRef="x:x" cmlx:templateRef="nqmom">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</array>
</module>
</comment>
Template definition
<templateList> <template id="l101.isotope2" pattern="\s*Atom.*" repeat="*" endPattern="\s*NMagM\=.*" endOffset="1"> <record id="atom">\s*Atom {1_10I,x:x}</record> <record id="iatwgt">\s*IAtWgt={1_10I,x:x}</record> <record id="atmwgt">\s*AtmWgt={1_10F12.7,x:x}</record> <record id="nucspn">\s*NucSpn={1_10I,x:x}</record> <record id="atzeff">\s*AtZEff={1_10F12.7,x:x}</record> <record id="nqmom">\s*NQMom={1_10F12.7,x:x}</record> <record id="nmagm">\s*NMagM={1_10F12.7,x:x}</record>
</template>
</templateList>
<transform process="joinArrays" xpath=".//cml:list[@cmlx:templateRef='atom']/cml:array" />
<transform process="joinArrays" xpath=".//cml:list[@cmlx:templateRef='iatwgt']/cml:array" />
<transform process="joinArrays" xpath=".//cml:list[@cmlx:templateRef='atmwgt']/cml:array" />
<transform process="joinArrays" xpath=".//cml:list[@cmlx:templateRef='nucspn']/cml:array" />
<transform process="joinArrays" xpath=".//cml:list[@cmlx:templateRef='atzeff']/cml:array" />
<transform process="joinArrays" xpath=".//cml:list[@cmlx:templateRef='nqmom']/cml:array" />
<transform process="joinArrays" xpath=".//cml:list[@cmlx:templateRef='nmagm']/cml:array" />
<transform process="pullupSingleton" xpath=".//cml:list" />
<transform process="delete" xpath=".//cml:module[not(cml:array)]" />
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:module[not(cml:array)]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />