atomiccharges
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
Attribute |
Value |
---|---|
source |
Orca log |
id |
atomiccharges |
name |
Mulliken Atomic Population Analysis |
pattern |
\s*-{10,}\s*$\s*MULLIKEN\sATOMIC\sCHARGES\s* |
endPattern |
((?!-{10,}).)*$\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
1<comment class="example.output" id="atomiccharges">
2 <module cmlx:templateRef="atomiccharges">
3 <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
4 <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>
5 <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>
6 <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>
7 </module>
8 </comment>
Template definition
1<record repeat="3" />
2<record repeat="*" makeArray="true">{I,cc:serial}{A,cc:elementType}:{F,x:charge}</record>
3<record>\s*Sum\sof\satomic\scharges\s*:{F,x:chargesum}</record>
4<transform process="move" xpath=".//cml:scalar" to="." />
5<transform process="move" xpath=".//cml:array" to="." />
6<transform process="delete" xpath=".//cml:list" />