def test_findType():
from MolKit import Read
mol = Read("./Data/1crn.pdb")[0]
from MolKit.protein import Residue, Chain, Protein, ResidueSet
from MolKit.molecule import Atom, AtomSet
# FindType below from top of the tree
res = mol.findType(Residue)
res.sort()
molres = mol.chains.residues
molres.sort()
assert res == molres
# FindType above from bottom of the tree
atms = mol.allAtoms
chains = atms.findType(Chain)
# Automatically does a uniq when going above
assert len(chains) == 327
# FindType above uniq from bottom of the tree
chainsuniq = atms.findType(Chain, uniq=1)
assert len(chainsuniq) == 1
# FindType above from middle of the tree
prot = res.findType(Protein, uniq=1)
assert len(prot) == 1 and prot == mol.setClass([mol])
# FindType below from middle of the tree
atoms = chainsuniq.findType(Atom)
assert len(atoms) == 327
# FindType on empty set
emptyres = ResidueSet([])
atoms = emptyres.findType(Atom)
assert len(atoms) == 0 and isinstance(atoms, AtomSet)
# FindType on same type
atoms = atms.findType(Atom)
assert atoms == atms
# Raise exception
from MolKit.protein import Helix
try:
nodes = atms.findType(Helix)
except RuntimeError:
print "passed"
def test_findType():
from MolKit import Read
mol = Read("./Data/1crn.pdb")[0]
from MolKit.protein import Residue, Chain, Protein, ResidueSet
from MolKit.molecule import Atom, AtomSet
# FindType below from top of the tree
res = mol.findType(Residue)
res.sort()
molres = mol.chains.residues
molres.sort()
assert res == molres
# FindType above from bottom of the tree
atms = mol.allAtoms
chains = atms.findType(Chain)
# Automatically does a uniq when going above
assert len(chains) == 327
# FindType above uniq from bottom of the tree
chainsuniq = atms.findType(Chain, uniq=1)
assert len(chainsuniq) == 1
# FindType above from middle of the tree
prot = res.findType(Protein, uniq=1)
assert len(prot) == 1 and prot == mol.setClass([
mol,
])
# FindType below from middle of the tree
atoms = chainsuniq.findType(Atom)
assert len(atoms) == 327
# FindType on empty set
emptyres = ResidueSet([])
atoms = emptyres.findType(Atom)
assert len(atoms) == 0 and isinstance(atoms, AtomSet)
# FindType on same type
atoms = atms.findType(Atom)
assert atoms == atms
# Raise exception
from MolKit.protein import Helix
try:
nodes = atms.findType(Helix)
except RuntimeError:
print "passed"
