bonds

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Orca log

id

bonds

name

Mayer bond orders larger than 0.1

pattern

\s*Mayer\sbond\sorders\slarger\sthan\s.*

endPattern

\s*

endPattern2

~

endOffset

0

repeat

*

xml:base

mayer/bonds.xml

Input

  Mayer bond orders larger than 0.1
B(  0-O ,  2-H ) :   0.9898 B(  0-O ,  3-H ) :   0.9071 B(  1-O ,  4-H ) :   0.8801
B(  1-O ,  5-H ) :   0.9839 B(  1-O , 33-H ) :   0.1848 B(  3-H ,  6-O ) :   0.1409
B(  4-H ,  6-O ) :   0.1800 B(  6-O ,  7-C ) :   1.3907 B(  6-O , 40-H ) :   0.1566
B(  7-C ,  8-C ) :   1.0247 B(  7-C , 10-H ) :   0.8911 B(  7-C , 20-C ) :   0.5980
B(  8-C ,  9-C ) :   1.1090 B(  8-C , 11-H ) :   0.9202 B(  8-C , 12-H ) :   0.9273
B(  9-C , 13-H ) :   0.9649 B(  9-C , 14-H ) :   0.9589 B(  9-C , 15-H ) :   0.9474
B( 16-O , 18-N ) :   0.1147 B( 16-O , 26-C ) :   2.0236 B( 17-N , 21-C ) :   1.4568
B( 17-N , 22-C ) :   0.9096 B( 17-N , 25-C ) :   0.9178 B( 18-N , 26-C ) :   1.3955
B( 18-N , 39-H ) :   0.9143 B( 18-N , 40-H ) :   0.8496 B( 19-C , 20-C ) :   1.0614
B( 19-C , 27-H ) :   0.9549 B( 19-C , 28-H ) :   0.9496 B( 19-C , 29-H ) :   0.9517
B( 20-C , 21-C ) :   1.2532 B( 20-C , 30-H ) :   0.9059 B( 21-C , 31-H ) :   0.9486
B( 22-C , 23-C ) :   1.0878 B( 22-C , 32-H ) :   0.9320 B( 22-C , 33-H ) :   0.8878
B( 23-C , 24-C ) :   1.0882 B( 23-C , 34-H ) :   0.9322 B( 23-C , 35-H ) :   0.9356
B( 24-C , 25-C ) :   1.0522 B( 24-C , 36-H ) :   0.9353 B( 24-C , 37-H ) :   0.9328
B( 25-C , 26-C ) :   0.8818 B( 25-C , 38-H ) :   0.8971

Output text

1<comment class="example.output" id="bonds">
2        <module cmlx:templateRef="bonds">
3            <array dataType="xsd:double" dictRef="x:distance" size="44">0.9898 0.9071 0.8801 0.9839 0.1848 0.1409 0.1800 1.3907 0.1566 1.0247 0.8911 0.5980 1.1090 0.9202 0.9273 0.9649 0.9589 0.9474 0.1147 2.0236 1.4568 0.9096 0.9178 1.3955 0.9143 0.8496 1.0614 0.9549 0.9496 0.9517 1.2532 0.9059 0.9486 1.0878 0.9320 0.8878 1.0882 0.9322 0.9356 1.0522 0.9353 0.9328 0.8818 0.8971</array>
4            <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="44">0 2 0 3 1 4 1 5 1 33 3 6 4 6 6 7 6 40 7 8 7 10 7 20 8 9 8 11 8 12 9 13 9 14 9 15 16 18 16 26 17 21 17 22 17 25 18 26 18 39 18 40 19 20 19 27 19 28 19 29 20 21 20 30 21 31 22 23 22 32 22 33 23 24 23 34 23 35 24 25 24 36 24 37 25 26 25 38</matrix>
5         </module>
6    </comment>

Template definition

 1<record repeat="1" />
 2<templateList>  <template id="three" pattern="\s*(B\((.*)\)\s*:\s*(.*)){3}\s*" endPattern=".*" endPattern2="~" repeat="*">    <record>\s*B\({I,x:serialA}-{A,cc:elementTypeA},{I,x:serialA}-{A,cc:elementTypeA}\)\s*:{F,x:distance}\s*B\({I,x:serialB}-{A,cc:elementTypeB},{I,x:serialB}-{A,cc:elementTypeB}\)\s*:{F,x:distance}\s*B\({I,x:serialC}-{A,cc:elementTypeC},{I,x:serialC}-{A,cc:elementTypeC}\)\s*:{F,x:distance}</record>    <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:serialA']" />    <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:serialB']" />    <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:serialC']" />
 3        </template>  <template id="two" pattern="\s*(B\((.*)\)\s*:\s*(.*)){2}\s*" endPattern=".*" endPattern2="~" repeat="*">    <record>\s*B\({I,x:serialA}-{A,cc:elementTypeA},{I,x:serialA}-{A,cc:elementTypeA}\)\s*:{F,x:distance}\s*B\({I,x:serialB}-{A,cc:elementTypeB},{I,x:serialB}-{A,cc:elementTypeB}\)\s*:{F,x:distance}</record>    <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:serialA']" />    <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:serialB']" />
 4        </template>  <template id="one" pattern="\s*(B\((.*)\)\s*:\s*(.*))\s*" endPattern=".*" endPattern2="~" repeat="*">    <record>\s*B\({I,x:serialA}-{A,cc:elementTypeA},{I,x:serialA}-{A,cc:elementTypeA}\)\s*:{F,x:distance}</record>    <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:serialA']" />
 5        </template>
 6
 7    </templateList>
 8<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:distance']" />
 9<transform process="createMatrix" xpath="." from=".//cml:array[contains(@dictRef, 'x:serial')]" dictRef="x:serial" />
10<transform process="delete" xpath=".//cml:scalar[contains(@dictRef, 'cc:element')]" />
11<transform process="move" xpath=".//cml:array" to="." />
12<transform process="move" xpath=".//cml:matrix" to="." />
13<transform process="delete" xpath=".//cml:list" />
14<transform process="delete" xpath=".//cml:module" />