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l101.isotope ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl101.isotope
pattern\s*$\s*Atom.*$\s*IAtWgt.*$\s*AtmWgt.*$\s*IAtSpn.*
repeat*
endPattern\s*AtGFac=.*
endOffset1
xml:basel101/l101.isotope.xml

Input ​

                     Isotopes and Nuclear Properties:

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          12          12          12          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250
 IAtSpn=           0           0           0           0           0           0           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 AtQMom=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 AtGFac=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460

  Atom        11          12          13          14          15
 IAtWgt=           1           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250
 IAtSpn=           1           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 AtQMom=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 AtGFac=   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460

Output text ​

xml
<comment class="example.output" id="l101.isotope">
    <module cmlx:templateRef="l101.isotope">
      <array dataType="xsd:integer" size="15" dictRef="x:x" cmlx:templateRef="atom">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
      <array dataType="xsd:integer" size="15" dictRef="x:x" cmlx:templateRef="iatwgt">12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
      <array dataType="xsd:double" size="15" dictRef="x:x" cmlx:templateRef="atmwgt">12.0 12.0 12.0 12.0 12.0 12.0 12.0 1.007825 1.007825 1.007825 1.007825 1.007825 1.007825 1.007825 1.007825</array>
      <array dataType="xsd:integer" size="15" dictRef="x:x" cmlx:templateRef="iatspn">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
      <array dataType="xsd:double" size="15" dictRef="x:x" cmlx:templateRef="atzeff">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>
      <array dataType="xsd:double" size="15" dictRef="x:x" cmlx:templateRef="atqmom">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>
      <array dataType="xsd:double" size="15" dictRef="x:x" cmlx:templateRef="atgfac">0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.792846 2.792846 2.792846 2.792846 2.792846 2.792846 2.792846 2.792846</array>
    </module>
  </comment>

Template definition ​

xml
<record />
<templateList>  <template id="l101.isotope" pattern="\s*$\s*Atom.*$\s*IAtWgt.*" repeat="*" endPattern="\s*AtGFac=.*" endOffset="1">    <record />    <record id="atom">\s*Atom &#123;1_10I,x:x&#125;</record>    <record id="iatwgt">\s*IAtWgt=&#123;1_10I,x:x&#125;</record>    <record id="atmwgt">\s*AtmWgt=&#123;1_10F,x:x&#125;</record>    <record id="iatspn">\s*IAtSpn=&#123;1_10I,x:x&#125;</record>    <record id="atzeff">\s*AtZEff=&#123;1_10F,x:x&#125;</record>    <record id="atqmom">\s*AtQMom=&#123;1_10F,x:x&#125;</record>    <record id="atgfac">\s*AtGFac=&#123;1_10F,x:x&#125;</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='iatspn']/cml:array" />
<transform process="joinArrays" xpath=".//cml:list[@cmlx:templateRef='atzeff']/cml:array" />
<transform process="joinArrays" xpath=".//cml:list[@cmlx:templateRef='atqmom']/cml:array" />
<transform process="joinArrays" xpath=".//cml:list[@cmlx:templateRef='atgfac']/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]" />