def test_reload(self): # Create a compound and write it to file. p3ht1 = mb.load('CCCCCCC1=C(SC(=C1)C)C', smiles=True) p3ht1.save("p3ht1.pdb") # Create another compound, rotate it and write it to file. p3ht2 = mb.load('CCCCCCC1=C(SC(=C1)C)C', smiles=True) mb.rotate(p3ht2, np.pi / 2, [0, 0, 1]) p3ht2.save("p3ht2.pdb") # Load p3ht2.pdb into p3ht1, modifying the atom positions of p3ht1. p3ht1.update_coordinates("p3ht2.pdb") p3ht1.save("modified_p3ht1.pdb") assert p3ht1.n_particles == 33 assert p3ht1.n_bonds == 33
def test_reload(self): from mbuild.examples.pmpc.brush import Brush from numpy import pi # Create a compound and write it to file. brush1 = Brush() brush1.save("brush1.pdb") # Create another compound, rotate it and write it to file. brush2 = Brush() mb.rotate(brush2, pi / 2, [0, 0, 1]) brush2.save("brush2.pdb") # Load brush2.pdb into brush1, modifying the atom positions of brush1. brush1.update_coordinates("brush2.pdb") brush1.save("modified_brush1.pdb") assert brush1['pmpc'].n_particles == 164 assert brush1['pmpc'].n_bonds == 163 assert len(brush1['pmpc']['monomer']) == 4 assert brush1['pmpc']['monomer'][0].n_particles == 41 assert brush1['pmpc']['monomer'][0].n_bonds == 40
def test_reload(self): from mbuild.examples.pmpc.brush import Brush from numpy import pi # Create a compound and write it to file. brush1 = Brush() brush1.save("brush1.pdb") # Create another compound, rotate it and write it to file. brush2 = Brush() mb.rotate(brush2, pi/2, [0, 0, 1]) brush2.save("brush2.pdb") # Load brush2.pdb into brush1, modifying the atom positions of brush1. brush1.update_coordinates("brush2.pdb") brush1.save("modified_brush1.pdb") assert brush1['pmpc'].n_particles == 164 assert brush1['pmpc'].n_bonds == 163 assert len(brush1['pmpc']['monomer']) == 4 assert brush1['pmpc']['monomer'][0].n_particles == 41 assert brush1['pmpc']['monomer'][0].n_bonds == 40