From: Ramin <iam...@us...> - 2005-09-26 13:09:45
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Update of /cvsroot/cml/jumbo50/src/org/xmlcml/cml/legacy/react/macie In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv31420/src/org/xmlcml/cml/legacy/react/macie Modified Files: SubReaction.java Log Message: removed double lines Index: SubReaction.java =================================================================== RCS file: /cvsroot/cml/jumbo50/src/org/xmlcml/cml/legacy/react/macie/SubReaction.java,v retrieving revision 1.2 retrieving revision 1.3 diff -C2 -d -r1.2 -r1.3 *** SubReaction.java 23 Sep 2005 11:19:45 -0000 1.2 --- SubReaction.java 26 Sep 2005 13:09:29 -0000 1.3 *************** *** 5,11 **** --- 5,13 ---- import java.util.logging.Level; import java.util.logging.Logger; + import nu.xom.Document; import nu.xom.Element; import nu.xom.Elements; + import org.xmlcml.cml.base.CMLException; import org.xmlcml.cml.element.AtomMatcher; *************** *** 117,125 **** CMLMolecule molecule = (CMLMolecule) molecules.get(i); if (mc.getParams().getAddH ()) { ! molecule.adjustHydrogenCountsToValency(""); molecule.addCalculatedCoordinatesForHydrogens(CMLMolecule.D2); } if (mc.getParams().getAddFormulae ()) { ! molecule.getCalculatedFormula(CMLMolecule.USE_EXPLICIT_HYDROGENS); } } --- 119,127 ---- CMLMolecule molecule = (CMLMolecule) molecules.get(i); if (mc.getParams().getAddH ()) { ! molecule.adjustHydrogenCountsToValency(CMLMolecule.hydrogenControl.NO_EXPLICIT_HYDROGENS); molecule.addCalculatedCoordinatesForHydrogens(CMLMolecule.D2); } if (mc.getParams().getAddFormulae ()) { ! molecule.getCalculatedFormula(CMLMolecule.hydrogenControl.USE_EXPLICIT_HYDROGENS); } } *************** *** 141,142 **** --- 143,145 ---- } + |