@@ -2,6 +2,7 @@ package signature; import java.util.ArrayList; import java.util.Arrays; +import java.util.Collections; import java.util.Iterator; import java.util.List; @@ -38,6 +39,10 @@ public class Orbit implements Iterable<Integer>, Cloneable { return o; } + public void sort() { + Collections.sort(this.atomIndices); + } + public int getHeight() { return this.height; } src/signature/Orbit.java @@ -108,7 +108,11 @@ public class Signature implements ISignature { * @return an OrbitElement instance for each atom */ public OrbitElement[] calculateOrbitElements() { - return calculateOrbitElements(SIZE); + return calculateOrbitElements(SIZE, true); + } + + public OrbitElement[] calculateOrbitElementsUnsorted() { + return calculateOrbitElements(SIZE, false); } /** @@ -119,7 +123,7 @@ public class Signature implements ISignature { * @param height the height to calculate each signature to * @return an OrbitElement instance for each atom */ - public OrbitElement[] calculateOrbitElements(int height) { + public OrbitElement[] calculateOrbitElements(int height, boolean sorted) { OrbitElement[] orbitElements = new OrbitElement[SIZE]; // make a signature for each atom @@ -149,7 +153,9 @@ public class Signature implements ISignature { orbitElements[atomNumber].signatureString = s; } } - rankOrbits(orbitElements); + if (sorted) { + rankOrbits(orbitElements); + } return orbitElements; } src/signature/Signature.java 400122d998414ff01c426283a74caa4d591ede46 maclean gilleain.torrance@gmail.com http://github.com/gilleain/generation/commit/bd30d52d27f83fb9bddc6c99bddfe73ae0d7a93c bd30d52d27f83fb9bddc6c99bddfe73ae0d7a93c 2009-09-25T02:17:30-07:00 2009-09-25T02:17:30-07:00 More control over sorting of orbits dd722552ec8046f660de02e99e655ecfb56fa4bf maclean gilleain.torrance@gmail.com