mayercharges

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id mayercharges
name Mayer charges and valences
pattern \s*ATOM\s*NA.*
endPattern \s*
repeat *
xml:base mayer/mayer.xml

Input.

 ATOM       NA         ZA         QA         VA         BVA        FA
 0 O      8.3525     8.0000    -0.3525     2.0614     2.0614    -0.0000
 1 O      8.3382     8.0000    -0.3382     2.0818     2.0818    -0.0000
 2 H      0.8188     1.0000     0.1812     1.0053     1.0053    -0.0000
 3 H      0.8463     1.0000     0.1537     1.0862     1.0862    -0.0000
 4 H      0.8436     1.0000     0.1564     1.0818     1.0818    -0.0000
 5 H      0.8262     1.0000     0.1738     1.0092     1.0092    -0.0000
 6 O      8.4386     8.0000    -0.4386     2.0887     2.0887    -0.0000
 7 C      5.9033     6.0000     0.0967     4.1112     4.1112    -0.0000
 8 C      6.0073     6.0000    -0.0073     4.0178     4.0178    -0.0000
 9 C      6.0494     6.0000    -0.0494     4.0104     4.0104    -0.0000
10 H      0.9928     1.0000     0.0072     0.9727     0.9727    -0.0000
11 H      0.9876     1.0000     0.0124     0.9993     0.9993    -0.0000
12 H      0.9849     1.0000     0.0151     1.0076     1.0076    -0.0000
13 H      0.9719     1.0000     0.0281     0.9921     0.9921    -0.0000
14 H      0.9655     1.0000     0.0345     0.9834     0.9834     0.0000
15 H      1.0016     1.0000    -0.0016     1.0579     1.0579    -0.0000
16 O      8.2811     8.0000    -0.2811     2.2519     2.2519    -0.0000
17 N      7.2199     7.0000    -0.2199     3.4766     3.4766    -0.0000
18 N      7.0383     7.0000    -0.0383     3.3061     3.3061    -0.0000
19 C      5.9823     6.0000     0.0177     3.9570     3.9570    -0.0000
20 C      6.1486     6.0000    -0.1486     3.9691     3.9691    -0.0000
21 C      5.9098     6.0000     0.0902     3.9375     3.9375    -0.0000
22 C      5.8671     6.0000     0.1329     3.8708     3.8708    -0.0000
23 C      6.0418     6.0000    -0.0418     4.1091     4.1091    -0.0000
24 C      5.9888     6.0000     0.0112     4.0715     4.0715    -0.0000
25 C      5.9943     6.0000     0.0057     3.8344     3.8344    -0.0000
26 C      5.9954     6.0000     0.0046     4.4228     4.4228    -0.0000
27 H      0.9569     1.0000     0.0431     0.9976     0.9976    -0.0000
28 H      0.9524     1.0000     0.0476     0.9843     0.9843    -0.0000
29 H      0.9694     1.0000     0.0306     0.9981     0.9981     0.0000
30 H      0.9683     1.0000     0.0317     1.0205     1.0205    -0.0000
31 H      0.9333     1.0000     0.0667     1.0034     1.0034    -0.0000
32 H      0.9410     1.0000     0.0590     0.9841     0.9841    -0.0000
33 H      0.9883     1.0000     0.0117     1.1294     1.1294    -0.0000
34 H      0.9605     1.0000     0.0395     0.9849     0.9849    -0.0000
35 H      0.9491     1.0000     0.0509     0.9814     0.9814    -0.0000
36 H      0.9546     1.0000     0.0454     0.9771     0.9771    -0.0000
37 H      0.9590     1.0000     0.0410     1.0101     1.0101    -0.0000
38 H      0.9250     1.0000     0.0750     0.9930     0.9930    -0.0000
39 H      0.8629     1.0000     0.1371     1.0500     1.0500    -0.0000
40 H      0.8835     1.0000     0.1165     1.1064     1.1064    -0.0000

Output text.

<comment class="example.output" id="mayercharges">
        <module cmlx:templateRef="mayercharges">
            <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="o:na" size="41">8.3525 8.3382 0.8188 0.8463 0.8436 0.8262 8.4386 5.9033 6.0073 6.0494 0.9928 0.9876 0.9849 0.9719 0.9655 1.0016 8.2811 7.2199 7.0383 5.9823 6.1486 5.9098 5.8671 6.0418 5.9888 5.9943 5.9954 0.9569 0.9524 0.9694 0.9683 0.9333 0.9410 0.9883 0.9605 0.9491 0.9546 0.9590 0.9250 0.8629 0.8835</array>
            <array dataType="xsd:double" dictRef="o:za" size="41">8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
            <array dataType="xsd:double" dictRef="o:qa" size="41">-0.3525 -0.3382 0.1812 0.1537 0.1564 0.1738 -0.4386 0.0967 -0.0073 -0.0494 0.0072 0.0124 0.0151 0.0281 0.0345 -0.0016 -0.2811 -0.2199 -0.0383 0.0177 -0.1486 0.0902 0.1329 -0.0418 0.0112 0.0057 0.0046 0.0431 0.0476 0.0306 0.0317 0.0667 0.0590 0.0117 0.0395 0.0509 0.0454 0.0410 0.0750 0.1371 0.1165</array>
            <array dataType="xsd:double" dictRef="o:va" size="41">2.0614 2.0818 1.0053 1.0862 1.0818 1.0092 2.0887 4.1112 4.0178 4.0104 0.9727 0.9993 1.0076 0.9921 0.9834 1.0579 2.2519 3.4766 3.3061 3.9570 3.9691 3.9375 3.8708 4.1091 4.0715 3.8344 4.4228 0.9976 0.9843 0.9981 1.0205 1.0034 0.9841 1.1294 0.9849 0.9814 0.9771 1.0101 0.9930 1.0500 1.1064</array>
            <array dataType="xsd:double" dictRef="o:bva" size="41">2.0614 2.0818 1.0053 1.0862 1.0818 1.0092 2.0887 4.1112 4.0178 4.0104 0.9727 0.9993 1.0076 0.9921 0.9834 1.0579 2.2519 3.4766 3.3061 3.9570 3.9691 3.9375 3.8708 4.1091 4.0715 3.8344 4.4228 0.9976 0.9843 0.9981 1.0205 1.0034 0.9841 1.1294 0.9849 0.9814 0.9771 1.0101 0.9930 1.0500 1.1064</array>
            <array dataType="xsd:double" dictRef="o:fa" size="41">-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000</array>
         </module>
    </comment>

Template definition.

<record repeat="1" />
<record id="charges" repeat="*" makeArray="true">{I,cc:serial}{A,cc:elementType}{F,o:na}{F,o:za}{F,o:qa}{F,o:va}{F,o:bva}{F,o:fa}</record>
<transform process="move" xpath=".//cml:array" to="." />
<transform process="delete" xpath=".//cml:list" />