def test_initmapmethane(self, methane, methane_mapping):
cg_methane = CG_Compound(methane, mapping=methane_mapping)
assert cg_methane.n_particles == 1
assert isinstance(cg_methane, CG_Compound)
types = set([i.name for i in cg_methane.particles()])
assert "_A" in types
assert len(types) == 1
def test_initmapp3ht(self, p3ht, p3ht_mapping):
cg_p3ht = CG_Compound(p3ht, mapping=p3ht_mapping)
assert cg_p3ht.n_particles == 48
assert isinstance(cg_p3ht, CG_Compound)
types = set([i.name for i in cg_p3ht.particles()])
assert "_B" in types
assert "_S" in types
assert len(types) == 2
def test_initmethane(self, methane):
cg_beads = {"_A": "C"}
cg_methane = CG_Compound(methane, cg_beads)
assert cg_methane.n_particles == 1
assert isinstance(cg_methane, CG_Compound)
types = set([i.name for i in cg_methane.particles()])
assert "_A" in types
assert len(types) == 1
def test_initp3htoverlap(self, p3ht):
cg_beads = {"_B": "c1sccc1", "_S": "CCC"}
cg_p3ht = CG_Compound(p3ht, cg_beads, allow_overlap=True)
assert cg_p3ht.n_particles == 48
assert isinstance(cg_p3ht, CG_Compound)
types = set([i.name for i in cg_p3ht.particles()])
assert "_B" in types
assert "_S" in types
assert len(types) == 2
def cg_alkane(self, alkane):
cg_chain = CG_Compound(alkane, {"_A": "CCC"})
return cg_chain
def cg_methane(self, methane):
cg_beads = {"_A": "C"}
cg_methane = CG_Compound(methane, cg_beads)
return cg_methane
def cg_p3ht(self, p3ht):
cg_beads = {"_B": "c1sccc1", "_S": "CCC"}
cg_p3ht = CG_Compound(p3ht, cg_beads)
return cg_p3ht
def test_badinit(self, p3ht):
with pytest.raises(ValueError):
CG_Compound(p3ht, beads="heck", mapping="this")
with pytest.raises(ValueError):
CG_Compound(p3ht)
def test_atomsleftout(self, p3ht):
cg_beads = {"_S": "CCC"}
with pytest.warns(UserWarning):
CG_Compound(p3ht, cg_beads)
def test_notfoundsmarts(self, methane):
cg_beads = {"_A": "CCC"}
with pytest.warns(UserWarning):
CG_Compound(methane, cg_beads)