Difference: VibrationExample (1 vs. 2)

Revision 210 Nov 2004 - PhilipCouch

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META TOPICPARENT name="DataRepresentations"
Vibration Association
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<-- Matrix entity -->
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  -0.1710295 0.0000275 0.0358451 0.0029979 0.3303069 -0.0915037
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  983.3
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<-- Link forming the vibration asociation -->
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Revision 110 Nov 2004 - PhilipCouch

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META TOPICPARENT name="DataRepresentations"
Vibration Association

Example 1. (CML)


<!-- Molecule entity -->

<cml:molecule id="mol1">
<cml:atomArray>
<cml:atom id="a1" elementType="C" xyz3="0.0003482 0.9443707 0.0000000" />
<cml:atom id="a2" elementType="C" xyz3="-1.7820833 1.5720639 0.0000000" />
<cml:atom id="a3" elementType="C" xyz3="0.0003482 -0.9453544 0.0000000" />
<cml:atom id="a4" elementType="C" xyz3="0.8884300 1.5764903 -1.5436310" />
<cml:atom id="a5" elementType="C" xyz3="0.8884300 1.5764903 1.5436310" />
<cml:atom id="a6" elementType="C" xyz3="-1.7820833 -1.5730476 0.0000000" />
<cml:atom id="a7" elementType="C" xyz3="0.8915640 -1.5730476 -1.5436310" />
<cml:atom id="a8" elementType="C" xyz3="0.8915640 -1.5730476 1.5436310" />
</cml:atomArray>
</cml:molecule>

<!-- Matrix entity -->

<associate role="eccp:vibration">
<cml:matrix columns="3" dictRef="eccp:vibration_matrix" id="vib1">
-0.1710295      0.0000275      0.0358451
 0.0029979      0.3303069     -0.0915037
 0.1705754      0.0000402     -0.0358940
 0.2907602     -0.2253423      0.1641621
 0.3693960     -0.1054255     -0.2110303
-0.0029076      0.3292294      0.0919408
-0.2879387     -0.2249261     -0.1638394
-0.3669007     -0.1046491      0.2108522
</cml:matrix>
 <cml:scalar dictRef="eccp:frequency" units="cm^{-1}">
983.3
</cml:scalar>
</associate>

<!-- Link forming the vibration asociation -->

<link xlink:role="http://grids.ac.uk/eccp/association/vibration">
<locator xlink:href="#xpointer(//cml:molecule[@id='mol1'])"/>
<locator xlink:href="#xpointer(//eccpns:association[role='eccp:vibration'][1])"/>
</link>

-- PhilipCouch - 10 Nov 2004

 
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