bonds¶

Implementation level¶
Type	Status
CML extraction template
HTML5 representation

Template attributes¶
Attribute	Value
source	Orca log
id	bonds
name	Mayer bond orders larger than 0.1
pattern	\sMayer\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

<comment class="example.output" id="bonds">
        <module cmlx:templateRef="bonds">
            <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>
            <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>
         </module>
    </comment>

Template definition

<record repeat="1" />
<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']" />
        </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']" />
        </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']" />
        </template>

    </templateList>
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:distance']" />
<transform process="createMatrix" xpath="." from=".//cml:array[contains(@dictRef, 'x:serial')]" dictRef="x:serial" />
<transform process="delete" xpath=".//cml:scalar[contains(@dictRef, 'cc:element')]" />
<transform process="move" xpath=".//cml:array" to="." />
<transform process="move" xpath=".//cml:matrix" to="." />
<transform process="delete" xpath=".//cml:list" />
<transform process="delete" xpath=".//cml:module" />