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
