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l101.isotope2-d3e13842.rst

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l101.isotope2

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source Gaussian log
id l101.isotope2
pattern \s*Atom.$\sIAtWgt.*
endPattern \s*Generating.*
endPattern2 \s*$\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]" />