ioChem-BD

Appearance

l601.fermi ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl601.fermi
nameIsotropic Fermi Contact Couplings
pattern\s*Isotropic Fermi Contact Couplings.*
repeat*
endPattern\s*
xml:basel601/l601.fermi.xml

Input ​

                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.02539      28.54777      10.18656       9.52251
     2  C(13)              0.00582       6.54434       2.33518       2.18296
    13  Cl(35)             0.05688      24.94015       8.89927       8.31914
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.005300     -0.061839      0.056540
     2   Atom       -0.039723     -0.068059      0.107782
    13   Atom        0.621221     -2.038530      1.417309
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000010      0.095387      0.000013
     2   Atom        0.005157      0.081893      0.006262
    13   Atom        0.000344      3.043747      0.000390
 --------------------------------------------------------

Output text ​

xml
<comment class="example.output" id="l601.fermi">
    <module cmlx:templateRef="l601.fermi">
      <list cmlx:lineCount="3" cmlx:templateRef="fermi.atom">
        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 13</array>
        <array dataType="xsd:string" dictRef="x:elementType" size="3">C C Cl</array>
        <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="3">13 13 35</array>
        <array dataType="xsd:double" dictRef="cc:coupling" size="3">0.02539 0.00582 0.05688</array>
        <array dataType="xsd:double" dictRef="cc:coupling" size="3">28.54777 6.54434 24.94015</array>
        <array dataType="xsd:double" dictRef="cc:coupling" size="3">10.18656 2.33518 8.89927</array>
        <array dataType="xsd:double" dictRef="cc:coupling" size="3">9.52251 2.18296 8.31914</array>
      </list>
      <list cmlx:lineCount="3" cmlx:templateRef="fermi.spindipole">
        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 13</array>
        <array dataType="xsd:double" dictRef="g:spindipole.xx" size="3">0.0053 -0.039723 0.621221</array>
        <array dataType="xsd:double" dictRef="g:spindipole.yy" size="3">-0.061839 -0.068059 -2.03853</array>
        <array dataType="xsd:double" dictRef="g:spindipole.zz" size="3">0.05654 0.107782 1.417309</array>
      </list>
      <list cmlx:lineCount="3" cmlx:templateRef="fermi.spindipole">
        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 13</array>
        <array dataType="xsd:double" dictRef="g:spindipole.xy" size="3">1.0E-5 0.005157 3.44E-4</array>
        <array dataType="xsd:double" dictRef="g:spindipole.xz" size="3">0.095387 0.081893 3.043747</array>
        <array dataType="xsd:double" dictRef="g:spindipole.yz" size="3">1.3E-5 0.006262 3.9E-4</array>
      </list>
    </module>
  </comment>

Template definition ​

xml
<record repeat="2" />
<record id="fermi.atom" repeat="*" makeArray="true">\s*&#123;I,cc:serial&#125;&#123;A,x:elementType&#125;\(&#123;I,x:isotopeNumber&#125;\)\s&#123;F,cc:coupling,u:au&#125;\s&#123;F,cc:coupling,u:mhz&#125;\s&#123;F,cc:coupling,u:gauss&#125;\s&#123;F,cc:coupling,u:ten4cm-1&#125;\s*</record>
<record repeat="4" />
<record id="fermi.spindipole" repeat="*" makeArray="true">\s*&#123;I,cc:serial&#125;\s*Atom\s*&#123;F,g:spindipole.xx&#125;&#123;F,g:spindipole.yy&#125;&#123;F,g:spindipole.zz&#125;</record>
<record repeat="3" />
<record id="fermi.spindipole" repeat="*" makeArray="true">\s*&#123;I,cc:serial&#125;\s*Atom\s*&#123;F,g:spindipole.xy&#125;&#123;F,g:spindipole.xz&#125;&#123;F,g:spindipole.yz&#125;</record>
<record repeat="1" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />