From: Miguel <mic...@us...> - 2004-04-28 23:33:14
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Update of /cvsroot/jmol/Jmol/samples/cml In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv16311/samples/cml Added Files: SN1_reaction.cml conformeren.cml estron.cml glycine-crystal.cml methanol1.cml methanol2.cml Log Message: initial simple CML support --- NEW FILE: SN1_reaction.cml --- <?xml version="1.0" encoding="ISO-8859-1"?> <!DOCTYPE list SYSTEM "http://www.xml-cml.org/dtd/cml1_0_1.dtd" [ <!ATTLIST list convention CDATA #IMPLIED> ]> <list convention="JMOL-ANIMATION"> <molecule id="FRAME1"> <string title="COMMENT">HEAT OF FORMATION = 38.45792 KCAL = 160.90796 KJ; FOR REACTION COORDINATE = 3.00000 ANGSTROMS</string> <atomArray> <stringArray builtin="id"> a0 a1 a2 a3 a4 a5 a6 a7 a8 a9 a10 a11 a12 a13 a14 a15 a16 a17 a18 a19 a20 a21 a22 a23 a24 </stringArray> <stringArray builtin="elementType"> C C C C C H C H H H H H H O H H O H H H H H H H H </stringArray> <floatArray builtin="x3"> 0.5960000157356262 2.118499994277954 0.10859999805688858 0.05649999901652336 0.10239999741315842 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builtin="elementType">H</string> <coordinate3 builtin="xyz3" unitsRef="units.pm">-0.699 -0.934 0.609</coordinate3> </atom> <atom id="a5"> <string builtin="elementType">H</string> <coordinate3 builtin="xyz3" unitsRef="units.pm">0.716 1.404 0.137</coordinate3> </atom> <atom id="a6"> <string builtin="elementType">H</string> <coordinate3 builtin="xyz3" unitsRef="units.pm">-1.263 0.754 0.600</coordinate3> </atom> </molecule> |