From: Matteo F. <mf...@us...> - 2005-03-01 14:38:40
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Update of /cvsroot/cdk/cdk/src/org/openscience/cdk/atomtype In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv6043/src/org/openscience/cdk/atomtype Modified Files: AtomTypeMatcher.java HybridizationStateATMatcher.java Log Message: added javadoc and fixed module name Index: AtomTypeMatcher.java =================================================================== RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/atomtype/AtomTypeMatcher.java,v retrieving revision 1.1 retrieving revision 1.2 diff -u -r1.1 -r1.2 --- AtomTypeMatcher.java 1 Mar 2005 14:23:19 -0000 1.1 +++ AtomTypeMatcher.java 1 Mar 2005 14:38:29 -0000 1.2 @@ -24,16 +24,18 @@ package org.openscience.cdk.atomtype; import org.openscience.cdk.Atom; +import org.openscience.cdk.AtomContainer; import org.openscience.cdk.AtomType; import org.openscience.cdk.exception.CDKException; /** * Classes that implement this interface are atomtypes matchers. * - * @cdk.module atomtype + * @cdk.module core */ public interface AtomTypeMatcher { - //method that returns the atom type + + /** Method that assign an atom type to a given atom. belonging to an atom container */ public void findMatchingAtomType(AtomContainer ac, Atom atom); } Index: HybridizationStateATMatcher.java =================================================================== RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/atomtype/HybridizationStateATMatcher.java,v retrieving revision 1.1 retrieving revision 1.2 diff -u -r1.1 -r1.2 --- HybridizationStateATMatcher.java 1 Mar 2005 14:23:19 -0000 1.1 +++ HybridizationStateATMatcher.java 1 Mar 2005 14:38:29 -0000 1.2 @@ -30,14 +30,17 @@ import org.openscience.cdk.AtomContainer; import org.openscience.cdk.exception.CDKException; import org.openscience.cdk.config.AtomTypeFactory; +import org.openscience.cdk.tools.LoggingTool; /** *@author mfe4 *@cdk.created 2004-12-02 *@cdk.module core */ + public class HybridizationStateATMatcher { + private LoggingTool logger; double charge = 0; int neighboorsCount = 0; @@ -59,7 +62,9 @@ /** * Constructor for the HybridizationStateATMatcher object */ - public HybridizationStateATMatcher() { } + public HybridizationStateATMatcher() { + logger = new LoggingTool(this); + } /** @@ -70,6 +75,7 @@ *@exception CDKException Description of the Exception */ public void findMatchingAtomType(AtomContainer ac, Atom atom) throws CDKException { + symbol = atom.getSymbol(); //Hs are included? Atom[] neighboors = ac.getConnectedAtoms(atom); @@ -90,7 +96,7 @@ tmp_bondOrderSum = type[i].getBondOrderSum(); tmp_neighboorsCount = type[i].getFormalNeighbourCount(); tmp_charge = type[i].getFormalCharge(); - System.out.println(i + "ATOM TYPE " + tmp_bondOrderSum + " " + tmp_maxbondOrder + " " + tmp_neighboorsCount); + //System.out.println(i + "ATOM TYPE " + tmp_bondOrderSum + " " + tmp_maxbondOrder + " " + tmp_neighboorsCount); if (tmp_maxbondOrder == maxbondOrder && tmp_bondOrderSum == bondOrderSum) { if (tmp_neighboorsCount == neighboorsCount) { //System.out.println("!!!!! ATOM TYPE FOUND"); @@ -104,6 +110,7 @@ } } catch (Exception ex1) { + logger.debug(ex1); throw new CDKException("Problems with AtomTypeFactory due to " + ex1.toString()); } } |