void MoleculeTest::testIsLessThan() { std::vector<Component> components; Component dummyComponent(0); dummyComponent.addLJcenter(0,0,0,0,0,0,0,false); components.push_back(dummyComponent); Molecule a(0, &components[0], 1.0, 1.0, 1.0,0,0,0,0,0,0,0,0,0,0); Molecule b(0, &components[0], 2.0, 2.0, 2.0,0,0,0,0,0,0,0,0,0,0); ASSERT_TRUE(a.isLessThan(b)); ASSERT_TRUE(!b.isLessThan(a)); a.setr(2, 3.0); ASSERT_TRUE(!a.isLessThan(b)); ASSERT_TRUE(b.isLessThan(a)); a.setr(2, 2.0); ASSERT_TRUE(a.isLessThan(b)); ASSERT_TRUE(!b.isLessThan(a)); a.setr(1, 3.0); ASSERT_TRUE(!a.isLessThan(b)); ASSERT_TRUE(b.isLessThan(a)); a.setr(1, 2.0); ASSERT_TRUE(a.isLessThan(b)); ASSERT_TRUE(!b.isLessThan(a)); a.setr(0, 3.0); ASSERT_TRUE(!a.isLessThan(b)); ASSERT_TRUE(b.isLessThan(a)); }
void VTKMoleculeWriterImplementationTest::testWriteVTKFile() { #ifdef ENABLE_MPI int rank = 0; MPI_Comm_rank(MPI_COMM_WORLD, &rank); if (rank != 0) { return; } #endif VTKMoleculeWriterImplementation writer(0); std::vector<Component> components; Component dummyComponent(0); dummyComponent.addLJcenter(0,0,0,0,0,0,0,false); components.push_back(dummyComponent); Molecule dummyMolecule(0,0,0,0,0,0,0,0,0,0,0,0,0,0,0, &components); std::vector<std::string> v; writer.initializeVTKFile(); writer.initializeParallelVTKFile(v); writer.plotMolecule(dummyMolecule); writer.plotMolecule(dummyMolecule); ASSERT_EQUAL(writer.getNumMoleculesPlotted(), 2u); writer.writeVTKFile("VTKMoleculeWriter00.vtu"); ASSERT_TRUE(fileExists("VTKMoleculeWriter00.vtu")); writer.writeParallelVTKFile("VTKMoleculeWriter00.pvtu"); ASSERT_TRUE(fileExists("VTKMoleculeWriter00.pvtu")); removeFile("VTKMoleculeWriter00.vtu"); removeFile("VTKMoleculeWriter00.pvtu"); }