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loewdin ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceOrca log
idloewdin
nameLoewdin atomic charges and spin populations
pattern\s*-{10,}\s*$\s*LOEWDIN\sATOMIC\sCHARGES\sAND\sSPIN\s(POPULATIONS|DENSITIES)\s*
endPattern((?!-{10,}).)*$\s*
endPattern2~
endOffset1
repeat*
xml:baseloewdin/loewdinspin.xml

Input ​

-------------------------------------------
LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS
-------------------------------------------
   0 Cu:    0.492244    0.690963
   1 Cu:    0.492244    0.690964
   2 N :   -0.164072    0.071495
   3 N :   -0.164072    0.071495
   4 N :   -0.164071    0.071495
   5 N :   -0.164071    0.071495
   6 N :    0.006321    0.013273
   7 N :    0.006321    0.013273
   8 N :   -0.094685    0.073185
   9 N :   -0.094685    0.073185
  10 N :   -0.094685    0.073185
  11 N :   -0.094685    0.073185
  12 N :   -0.176858   -0.001194
  13 N :   -0.176858   -0.001194
  14 H :    0.113526    0.001952
  15 H :    0.113526    0.001952
  16 H :    0.113526    0.001952
  17 H :    0.113526    0.001952
  18 H :    0.128906    0.001342
  19 H :    0.128906    0.001342
  20 H :    0.128906    0.001342
  21 H :    0.128906    0.001342
  22 H :    0.168521    0.000725
  23 H :    0.168521    0.000725
  24 H :    0.168521    0.000725
  25 H :    0.168521    0.000725
  26 H :    0.119923   -0.000126
  27 H :    0.119923   -0.000126
  28 H :    0.126988   -0.000158
  29 H :    0.126988   -0.000158
  30 H :    0.126988   -0.000158
  31 H :    0.126988   -0.000158

Output text ​

xml
<comment class="example.output" id="loewdin">
        <module cmlx:templateRef="loewdin">
           <array dataType="xsd:integer" dictRef="cc:serial" size="32">0 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:string" dictRef="cc:elementType" size="32">Cu Cu N N N N N N N N N N N N H H H H H H H H H H H H H H H H H H</array>
           <array dataType="xsd:double" dictRef="x:charge" size="32">0.492244 0.492244 -0.164072 -0.164072 -0.164071 -0.164071 0.006321 0.006321 -0.094685 -0.094685 -0.094685 -0.094685 -0.176858 -0.176858 0.113526 0.113526 0.113526 0.113526 0.128906 0.128906 0.128906 0.128906 0.168521 0.168521 0.168521 0.168521 0.119923 0.119923 0.126988 0.126988 0.126988 0.126988</array>
           <array dataType="xsd:double" dictRef="x:spin" size="32">0.690963 0.690964 0.071495 0.071495 0.071495 0.071495 0.013273 0.013273 0.073185 0.073185 0.073185 0.073185 -0.001194 -0.001194 0.001952 0.001952 0.001952 0.001952 0.001342 0.001342 0.001342 0.001342 0.000725 0.000725 0.000725 0.000725 -0.000126 -0.000126 -0.000158 -0.000158 -0.000158 -0.000158</array>
        </module>
    </comment>

Template definition ​

xml
<record repeat="3" />
<record repeat="*" makeArray="true">&#123;I,cc:serial&#125;&#123;A,cc:elementType&#125;:&#123;F,x:charge&#125;&#123;F,x:spin&#125;</record>
<transform process="move" xpath=".//cml:array" to="." />
<transform process="delete" xpath=".//cml:list" />