l101.isotope2

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
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]" />