atomiccharges

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id atomiccharges
name Mulliken Atomic Population Analysis
pattern \s*-{10,}s* $s*MULLIKENsATOMICsCHARGESs*
endPattern ((?!-{10,}).)*$s*
endPattern2 ~
endOffset 1
repeat *
xml:base mulliken/atomiccharges.xml

Input.

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 O :   -0.352546
   1 O :   -0.338177
   2 H :    0.181202
   3 H :    0.153731
   4 H :    0.156442
   5 H :    0.173788
   6 O :   -0.438569
   7 C :    0.096672
   8 C :   -0.007270
   9 C :   -0.049441
  10 H :    0.007249
  11 H :    0.012378
  12 H :    0.015108
  13 H :    0.028145
  14 H :    0.034518
  15 H :   -0.001598
  16 O :   -0.281057
  17 N :   -0.219891
  18 N :   -0.038276
  19 C :    0.017713
  20 C :   -0.148609
  21 C :    0.090160
  22 C :    0.132917
  23 C :   -0.041825
  24 C :    0.011202
  25 C :    0.005651
  26 C :    0.004627
  27 H :    0.043101
  28 H :    0.047589
  29 H :    0.030649
  30 H :    0.031734
  31 H :    0.066707
  32 H :    0.058984
  33 H :    0.011669
  34 H :    0.039520
  35 H :    0.050871
  36 H :    0.045359
  37 H :    0.040962
  38 H :    0.074987
  39 H :    0.137087
  40 H :    0.116541
Sum of atomic charges:   -0.0000000

Output text.

<comment class="example.output" id="atomiccharges">
        <module cmlx:templateRef="atomiccharges">
            <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
            <array dataType="xsd:integer" dictRef="cc:serial" size="41">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 32 33 34 35 36 37 38 39 40</array>
            <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O H H H H O C C C H H H H H H O N N C C C C C C C C H H H H H H H H H H H H H H</array>
            <array dataType="xsd:double" dictRef="x:charge" size="41">-0.352546 -0.338177 0.181202 0.153731 0.156442 0.173788 -0.438569 0.096672 -0.007270 -0.049441 0.007249 0.012378 0.015108 0.028145 0.034518 -0.001598 -0.281057 -0.219891 -0.038276 0.017713 -0.148609 0.090160 0.132917 -0.041825 0.011202 0.005651 0.004627 0.043101 0.047589 0.030649 0.031734 0.066707 0.058984 0.011669 0.039520 0.050871 0.045359 0.040962 0.074987 0.137087 0.116541</array>
         </module>
    </comment>

Template definition.

<record repeat="3" />
<record repeat="*" makeArray="true">{I,cc:serial}{A,cc:elementType}:{F,x:charge}</record>
<record>\s*Sum\sof\satomic\scharges\s*:{F,x:chargesum}</record>
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="move" xpath=".//cml:array" to="." />
<transform process="delete" xpath=".//cml:list" />