public void testParseSymmetricNet() {
final PeriodicGraph H =
NetParser.stringToNet(
""
+ "NET # primitive cubic\n"
+ " Group P432\n"
+ " Node 1 0,0,0\n"
+ " Edge 1 1 x+1,y,z\n"
+ "END\n");
assertEquals(1, H.numberOfNodes());
assertEquals(3, H.numberOfEdges());
final INode v = (INode) H.nodes().next();
assertNotNull(H.getEdge(v, v, new Vector(1, 0, 0)));
assertNotNull(H.getEdge(v, v, new Vector(0, 1, 0)));
assertNotNull(H.getEdge(v, v, new Vector(0, 0, 1)));
final PeriodicGraph D =
NetParser.stringToNet(
""
+ "NET # the diamond net\n"
+ " Group Fd-3m\n"
+ " Node 1 3/8,3/8,3/8\n"
+ " Edge 1 1 1-x,1-y,1-z\n"
+ "END\n");
assertEquals(dia, D);
final PeriodicGraph sq =
NetParser.stringToNet(
""
+ "NET # square lattice on the plane\n"
+ " Group p4mm\n"
+ " Node 1 0,0\n"
+ " Edge 1 1 x+1,y\n"
+ "END\n");
assertEquals(1, sq.numberOfNodes());
assertEquals(2, sq.numberOfEdges());
final INode w = (INode) sq.nodes().next();
assertNotNull(sq.getEdge(w, w, new Vector(1, 0)));
assertNotNull(sq.getEdge(w, w, new Vector(0, 1)));
final PeriodicGraph hex1 =
NetParser.stringToNet(
""
+ "NET # planar honeycombs\n"
+ " Group p6mm\n"
+ " Node 1 2/3,1/3\n"
+ " Edge 1 1 y,y-x\n"
+ "END\n");
final PeriodicGraph hex2 =
NetParser.stringToNet(
""
+ "PERIODIC_GRAPH # planar honeycombs\n"
+ " 1 2 0 0\n"
+ " 1 2 1 0\n"
+ " 1 2 0 1\n"
+ "END\n");
assertEquals(hex2, hex1);
}
public void setUp() throws Exception {
super.setUp();
pcu =
NetParser.stringToNet(
""
+ "PERIODIC_GRAPH\n"
+ " 1 1 1 0 0\n"
+ " 1 1 0 1 0\n"
+ " 1 1 0 0 1\n"
+ "END\n");
dia = new PeriodicGraph(3);
final INode v1 = dia.newNode();
final INode v2 = dia.newNode();
dia.newEdge(v1, v2, new int[] {0, 0, 0});
dia.newEdge(v1, v2, new int[] {1, 0, 0});
dia.newEdge(v1, v2, new int[] {0, 1, 0});
dia.newEdge(v1, v2, new int[] {0, 0, 1});
srs =
NetParser.stringToNet(
""
+ "PERIODIC_GRAPH\n"
+ " 1 2 0 0 0\n"
+ " 1 3 0 0 0\n"
+ " 1 4 0 0 0\n"
+ " 2 3 1 0 0\n"
+ " 2 4 0 1 0\n"
+ " 3 4 0 0 1\n"
+ "END\n");
ths =
NetParser.stringToNet(
""
+ "PERIODIC_GRAPH\n"
+ " 1 2 0 0 0\n"
+ " 1 3 0 0 0\n"
+ " 2 4 0 0 0\n"
+ " 1 3 1 0 0\n"
+ " 2 4 0 1 0\n"
+ " 3 4 0 0 1\n"
+ "END\n");
tfa =
NetParser.stringToNet(
""
+ "PERIODIC_GRAPH\n"
+ " 1 2 0 0 0\n"
+ " 1 3 0 0 0\n"
+ " 1 3 1 0 0\n"
+ " 2 3 0 1 0\n"
+ " 2 3 0 0 1\n"
+ "END\n");
}
public void testParsePeriodicGraph() {
final PeriodicGraph G =
NetParser.stringToNet(
""
+ "PERIODIC_GRAPH\n"
+ " # the diamond net, of course\n"
+ " 1 2 0 0 0\n"
+ " 1 2 1 0 0\n"
+ " 1 2 0 1 0\n"
+ " 1 2 0 0 1\n"
+ "END\n");
assertEquals("(1,2,[0,0,0])(1,2,[1,0,0])(1,2,[0,1,0])(1,2,[0,0,1])", G.toString());
}
public void testParseCrystal() {
final PeriodicGraph _dia =
NetParser.stringToNet(
""
+ "CRYSTAL # diamond again\n"
+ " Group Fd-3m\n"
+ " Cell 2.3094 2.3094 2.3094 90.0 90.0 90.0\n"
+ " Node 1 4 5/8 5/8 5/8\n"
+ "END\n");
assertEquals(dia, _dia);
final PeriodicGraph _srs =
NetParser.stringToNet(
""
+ "CRYSTAL\n"
+ "NAME srs\n"
+ "GROUP I4132\n"
+ "CELL 2.8284 2.8284 2.8284 90.0 90.0 90.0\n"
+ "VERTICES\n"
+ " 1 3 0.125 0.125 0.125\n"
+ "END\n");
assertEquals(srs, _srs);
final PeriodicGraph _pcu =
NetParser.stringToNet(
""
+ "CRYSTAL\n"
+ " Name pcu\n"
+ " Group P1\n"
+ " Cell 2.3 2.3 2.9 90.0 90.0 90.0\n"
+ " Node 1 6 0.345 0.128 0.743\n"
+ "END\n");
assertEquals(pcu, _pcu);
final PeriodicGraph _ths =
NetParser.stringToNet(
""
+ "CRYSTAL\n"
+ "NAME ths\n"
+ "GROUP I41/amd\n"
+ "CELL 1.8856 1.8856 5.3344 90.0 90.0 90.0\n"
+ "VERTICES\n"
+ " 1 3 0.0 0.25 0.9687\n"
+ "END\n");
assertEquals(ths, _ths);
final PeriodicGraph _tfa =
NetParser.stringToNet(
""
+ "CRYSTAL\n"
+ "NAME tfa\n"
+ "GROUP I-4m2\n"
+ "CELL 1.8016 1.8016 3.737 90.0 90.0 90.0\n"
+ "VERTICES\n"
+ " 1 3 0.0 0.5 0.3838\n"
+ " 2 4 0.0 0.0 0.0\n"
+ "END\n");
assertEquals(tfa, _tfa);
final PeriodicGraph tri1 =
NetParser.stringToNet(
""
+ "CRYSTAL # regular triangle tiling\n"
+ "GROUP p1\n"
+ "CELL 1.0 1.0 60.0\n"
+ "NODE 1 6 0 0\n"
+ "END\n");
final PeriodicGraph tri2 =
NetParser.stringToNet(
""
+ "PERIODIC_GRAPH # regular triangle tiling\n"
+ " 1 1 1 0\n"
+ " 1 1 0 1\n"
+ " 1 1 1 1\n"
+ "END\n");
assertEquals(tri2, tri1);
final PeriodicGraph bathroom1 =
NetParser.stringToNet(
""
+ "CRYSTAL\n"
+ "GROUP p4mm\n"
+ "CELL 2.4142 2.4142 90.0\n"
+ "NODE 1 3 0.2929 0.0\n"
+ "END\n");
final PeriodicGraph bathroom2 =
NetParser.stringToNet(
""
+ "PERIODIC_GRAPH\n"
+ " 1 2 0 0\n"
+ " 2 3 0 0\n"
+ " 3 4 0 0\n"
+ " 4 1 0 0\n"
+ " 1 3 1 0\n"
+ " 2 4 0 1\n"
+ "END\n");
assertEquals(bathroom2, bathroom1);
final PeriodicGraph hex1 =
NetParser.stringToNet(
""
+ "CRYSTAL # planar honeycombs\n"
+ "GROUP p6mm\n"
+ "CELL 1.732 1.732 120.0\n"
+ "VERTEX 1 3 2/3 1/3\n"
+ "END\n");
final PeriodicGraph hex2 =
NetParser.stringToNet(
""
+ "PERIODIC_GRAPH # planar honeycombs\n"
+ " 1 2 0 0\n"
+ " 1 2 1 0\n"
+ " 1 2 0 1\n"
+ "END\n");
assertEquals(hex2, hex1);
final PeriodicGraph cds1 =
NetParser.stringToNet(
""
+ "CRYSTAL\n"
+ "GROUP Pmn21\n"
+ "CELL 6.558 4.698 4.719 90.0 90.0 90.0\n"
+ "ATOM 1 4 0.0000 0.6657 0.7306\n"
+ "EDGE 1 2\n"
+ "EDGE 1 0.0000 0.1416 0.2500\n"
+ "EDGE 0.0000 0.6657 0.7306 0.0000 1.1416 1.2500\n"
+ " 1 -0.5000 0.8584 0.7500\n"
+ "ATOM 2 4 0.5000 0.8584 0.7500\n"
+ "EDGE 2 0.0000 0.6657 0.7306\n"
+ " 2 1.0000 0.6657 0.7306\n"
+ " 2 0.5000 1.3343 0.2306\n"
+ " 2 0.5000 0.3343 1.2306\n"
+ "END\n");
final PeriodicGraph cds2 =
NetParser.stringToNet(
""
+ "PERIODIC_GRAPH\n"
+ "1 3 -1 0 0\n"
+ "1 3 0 0 0\n"
+ "1 4 0 0 0\n"
+ "1 4 0 1 1\n"
+ "2 3 0 -1 0\n"
+ "2 3 0 0 -1\n"
+ "2 4 0 0 0\n"
+ "2 4 1 0 0\n"
+ "END\n");
assertEquals(cds2.canonical().toString(), cds1.canonical().toString());
final PeriodicGraph lon1 =
NetParser.stringToNet(
""
+ "PERIODIC_GRAPH\n"
+ "1 2 0 0 0\n"
+ "1 2 0 1 0\n"
+ "1 2 1 0 0\n"
+ "1 3 0 0 0\n"
+ "2 4 0 0 0\n"
+ "3 4 0 0 1\n"
+ "3 4 0 1 1\n"
+ "3 4 1 0 1\n"
+ "END\n");
final PeriodicGraph lon2 =
NetParser.stringToNet(
""
+ "CRYSTAL\n"
+ "NAME lon\n"
+ "GROUP P63/mmc\n"
+ "CELL 1.6331 1.6331 2.6667 90.0 90.0 120.0\n"
+ "VERTICES\n"
+ " \"V1\" 4 0.3333 0.6667 0.0625\n"
+ "COORDINATION_SEQUENCES\n"
+ " 4 12 25 44 67 96 130 170 214 264\n"
+ "VERTEX_SYMBOLS\n"
+ " 6(2).6(2).6(2).6(2).6(2).6(2)\n"
+ "EDGE_CENTERS\n"
+ " \"E1\" 2 0.3333 0.6667 0.25\n"
+ " \"E2\" 2 0.5 0.0 0.0\n"
+ "END\n");
assertEquals(lon1, lon2);
}