quild.coord

ADF log

Table 85. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source ADF log
idquild.coord
nameQuild module initial coordinates
pattern\s*Atomic\scoordinates\s*
endPattern.*\d+\s*$\s*
endOffset1
repeat*
xml:basequild.coord.xml


Input. 

	Atomic coordinates

 atom       nr    x (Bohrs)   y (Bohrs)   z (Bohrs)       x (angs)    y (angs)    z (angs)
--------------------------------------------------------------------------------------------
 C           1     -4.35644    -4.32382     2.48365       -2.30533    -2.28807     1.31429
 C           2     -5.56237    -5.32601     0.18408       -2.94348    -2.81840     0.09741
 C           3     -7.06088    -2.91568    -0.71245       -3.73646    -1.54291    -0.37701
 C           4     -7.55061    -1.29962     1.88992       -3.99561    -0.68773     1.00010
 C           5     -5.22954    -2.06590     3.35741       -2.76735    -1.09323     1.77667
 C           6     -1.87045    -5.13748     2.85502       -0.98980    -2.71864     1.51081
 C           7     -1.04042    -6.39232     0.64033       -0.55057    -3.38267     0.33885
 C           8     -3.14831    -6.30129    -1.37538       -1.66601    -3.33450    -0.72782
	
	

Output text. 

<comment class="example.output" id="quild.coord">
		 <module cmlx:lineCount="80" cmlx:templateRef="quild.coord">
		    <molecule id="quild.coord">
		     <atomArray>
		      <atom id="a1" elementType="C" x3="-2.30533" y3="-2.28807" z3="1.31429">
		       <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
		       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
		      </atom>
		      <atom id="a2" elementType="C" x3="-2.94348" y3="-2.8184" z3="0.09741">
		       <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
		       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
		      </atom>
		      <atom id="a3" elementType="C" x3="-3.73646" y3="-1.54291" z3="-0.37701">
		       <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
		       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
		      </atom>
		      <atom id="a4" elementType="C" x3="-3.99561" y3="-0.68773" z3="1.0001">
		       <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
		       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
		      </atom>
		      <atom id="a5" elementType="C" x3="-2.76735" y3="-1.09323" z3="1.77667">
		       <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
		       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
		      </atom>
		      <atom id="a6" elementType="C" x3="-0.9898" y3="-2.71864" z3="1.51081">
		       <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
		       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
		      </atom>
		      <atom id="a7" elementType="C" x3="-0.55057" y3="-3.38267" z3="0.33885">
		       <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
		       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
		      </atom>
		      <atom id="a8" elementType="C" x3="-1.66601" y3="-3.3345" z3="-0.72782">
		       <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
		       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
		      </atom>
		     </atomArray>
		     <formula formalCharge="0" concise="C 8">
		      <atomArray elementType="C" count="8.0" />
		     </formula>
		     <bondArray>
		      <bond atomRefs2="a1 a2" id="a1_a2" order="S" />
		      <bond atomRefs2="a1 a5" id="a1_a5" order="S" />
		      <bond atomRefs2="a1 a6" id="a1_a6" order="S" />
		      <bond atomRefs2="a2 a3" id="a2_a3" order="S" />
		      <bond atomRefs2="a2 a8" id="a2_a8" order="S" />		      
		     </bondArray>
		     <property dictRef="cml:molmass">
		      <scalar dataType="xsd:double" units="unit:dalton">1241.0054</scalar>
		     </property>
		    </molecule>
		   </module>
	
	
	</comment>