19package denoptim.graph;
21import static org.junit.jupiter.api.Assertions.assertEquals;
22import static org.junit.jupiter.api.Assertions.assertFalse;
23import static org.junit.jupiter.api.Assertions.assertNull;
24import static org.junit.jupiter.api.Assertions.assertTrue;
26import java.util.HashSet;
29import javax.vecmath.Point3d;
31import org.junit.jupiter.api.Test;
45 new Point3d(
new double[]{3.0, -1.0, 3.3}));
55 assertFalse(s1.get(0)==s2.get(0));
59 assertFalse(s1.
sameAs(s3));
62 assertFalse(s1.
sameAs(s2));
75 new Point3d(
new double[]{3.0, -1.0, 3.3}));
80 new Point3d(
new double[]{0.0, 0.0, 3.3}));
90 Set<SymmetricAPs> others =
new HashSet<SymmetricAPs>();
96 others =
new HashSet<SymmetricAPs>();
101 others =
new HashSet<SymmetricAPs>();
static APClass make(String ruleAndSubclass)
Creates an APClass if it does not exist already, or returns the reference to the existing instance.
Class representing a continuously connected portion of chemical object holding attachment points.
AttachmentPoint addAPOnAtom(IAtom srcAtm, APClass apc, Point3d vector)
Add an attachment point to the specifies atom.
IAtom getAtom(int number)
List< SymmetricAPs > getSymmetricAPSets()
Unit test for DENOPTIMFragment.
static Fragment makeFragmentA()
A collection of AttachmentPoints that are related by a relation that we call "symmetry",...
SymmetricAPs getSameAs(Set< SymmetricAPs > others)
Identifies a set of symmetric APs that, although it contains references to different instances of Att...
boolean sameAs(SymmetricAPs other)
Checks if this collection SymmetricAPs is analogous to the other one, i.e., they contain AttachmentPo...
A vertex is a data structure that has an identity and holds a list of AttachmentPoints.
abstract List< SymmetricAPs > getSymmetricAPSets()