From 5c838b689788bc98c5a4b0425d7ac172fe3ed5dd Mon Sep 17 00:00:00 2001 From: maclean Date: Fri, 28 May 2010 13:50:38 +0100 Subject: [PATCH] Integer invariants, and updated signatures jarfile --- jar/signatures-1.0-SNAPSHOT.jar | Bin 92435 -> 96797 bytes .../cdk/signature/AtomSignature.java | 10 ++++++++ .../cdk/signature/AtomSignatureTest.java | 24 ++++++++++++++++++ 3 files changed, 34 insertions(+) diff --git a/jar/signatures-1.0-SNAPSHOT.jar b/jar/signatures-1.0-SNAPSHOT.jar index 8b23e7bed27444082ee9e615960be417f3a27207..d0a2fb3c3f8ed00f1182988ab91ebbdd7ae60f13 100644 GIT binary patch delta 47879 zcmZ6yW3Xm1vj)0t+qP%hwr$(C-r2To+qP}nwmlnj=ljmRb?V$yt(C0&NGe%*(%nyY zCoO{KJcGk4%7B8w0R5*(+jS?vlR-<_b@R?h;UX0$a1#MydSC{b(8S*acZnI}74h*J zThJj36wBKu$vavHSgAj#UvFxRogDcH_qgCWUB=Si(M4EyrCL$J$;}jlGJbtI+B{^C zZb3+2{*G6CvQDVZ7K9(iNncP>HZxfYi_51Q#I*8XjcfZ$6uIRe)0|H*Uu3%T;QEkr zfnSWrq`dg+w^Mg3Qjw|Ck+EDfMQMF_-_ZHXWwT|E{1*vNH)5 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w8{2i1}?oJ*qE|#vT!HhYz9dk9FgJvA0AhUrvLx| diff --git a/src/main/org/openscience/cdk/signature/AtomSignature.java b/src/main/org/openscience/cdk/signature/AtomSignature.java index fee5290dc73..eed84f3d2c5 100644 --- a/src/main/org/openscience/cdk/signature/AtomSignature.java +++ b/src/main/org/openscience/cdk/signature/AtomSignature.java @@ -71,6 +71,16 @@ public AtomSignature(int atomIndex, int height, IAtomContainer molecule) { this.molecule = molecule; super.create(atomIndex, molecule.getAtomCount(), height); } + + public AtomSignature(int atomIndex, int height, + InvariantType invariantType, IAtomContainer molecule) { + super(invariantType); + } + + public int getIntLabel(int vertexIndex) { + IAtom atom = molecule.getAtom(vertexIndex); + return atom.getMassNumber(); + } /* (non-Javadoc) * @see signature.AbstractVertexSignature#getConnected(int) diff --git a/src/test/org/openscience/cdk/signature/AtomSignatureTest.java b/src/test/org/openscience/cdk/signature/AtomSignatureTest.java index 2befbbd40ef..7b7c412b863 100644 --- a/src/test/org/openscience/cdk/signature/AtomSignatureTest.java +++ b/src/test/org/openscience/cdk/signature/AtomSignatureTest.java @@ -39,6 +39,30 @@ */ public class AtomSignatureTest extends AbstractSignatureTest { + @Test + public void integerInvariantsTest() { + IMolecule isotopeChiralMol = builder.newInstance(IMolecule.class); + isotopeChiralMol.addAtom(builder.newInstance(IAtom.class, "C")); + + IAtom s32 = builder.newInstance(IAtom.class, "S"); + s32.setMassNumber(32); + isotopeChiralMol.addAtom(s32); + + IAtom s33 = builder.newInstance(IAtom.class, "S"); + s33.setMassNumber(33); + isotopeChiralMol.addAtom(s33); + + IAtom s34 = builder.newInstance(IAtom.class, "S"); + s34.setMassNumber(34); + isotopeChiralMol.addAtom(s34); + + IAtom s36 = builder.newInstance(IAtom.class, "S"); + s36.setMassNumber(36); + isotopeChiralMol.addAtom(s36); + + + } + @Test public void heightTest() { IMolecule benzene = makeBenzene();