def test_select_with_no_criteria(self):
"""
test select with no screening criteria
"""
bndSel = BondSelector()
ats = self.mol.allAtoms[:10]
bnds = ats.bonds[0]
bndSel.select(bnds)
def test_select_with_no_criteria(self):
"""
test select with no screening criteria
"""
bndSel = BondSelector()
ats = self.mol.allAtoms[:10]
bnds = ats.bonds[0]
bndSel.select(bnds)
def test_select_no_bonds(self):
"""
test select with criteria which selects no bonds
"""
bndSel = BondSelector([lambda x: x.atom1.number == 2000])
ats = self.mol.allAtoms[:10]
bnds = ats.bonds[0]
resultBnds = bndSel.select(bnds)
self.assertEqual(len(resultBnds), 0)
def test_select_all_bonds(self):
"""
test select with criteria which selects all bonds
"""
bndSel = BondSelector([lambda x: x])
ats = self.mol.allAtoms[:10]
bnds = ats.bonds[0]
resultBnds = bndSel.select(bnds)
self.assertEqual(len(resultBnds), len(bnds))
def test_select_all_bonds(self):
"""
test select with criteria which selects all bonds
"""
bndSel = BondSelector([lambda x:x])
ats = self.mol.allAtoms[:10]
bnds = ats.bonds[0]
resultBnds = bndSel.select(bnds)
self.assertEqual(len(resultBnds) , len(bnds))
def test_select_no_bonds(self):
"""
test select with criteria which selects no bonds
"""
bndSel = BondSelector([lambda x:x.atom1.number==2000])
ats = self.mol.allAtoms[:10]
bnds = ats.bonds[0]
resultBnds = bndSel.select(bnds)
self.assertEqual(len(resultBnds) , 0)
def test_select_one_bond(self):
"""
test select with criteria which selects one bond
"""
bndSel = BondSelector([lambda x: x.atom1.number == 1])
ats = self.mol.allAtoms[:10]
bnds = ats.bonds[0]
resultBnds = bndSel.select(bnds)
#self.assertEqual(len(resultBnds) , 1)
self.assertEqual(len(resultBnds), 3)
def test_select_one_bond(self):
"""
test select with criteria which selects one bond
"""
bndSel = BondSelector([lambda x:x.atom1.number==1])
ats = self.mol.allAtoms[:10]
bnds = ats.bonds[0]
resultBnds = bndSel.select(bnds)
#self.assertEqual(len(resultBnds) , 1)
self.assertEqual(len(resultBnds) , 3)
def test_select_two_criteria(self):
"""
test select with two criteria, result is sum
"""
bndSel = BondSelector([lambda x: x.atom1.number == 1, lambda x: x.atom1.number == 2])
ats = self.mol.allAtoms[:10]
bnds = ats.bonds[0]
resultBnds = bndSel.select(bnds)
# self.assertEqual(len(resultBnds) , 3)
self.assertEqual(len(resultBnds), 5)
def test_select_three_bonds(self):
"""
test select with criteria which selects some bonds
"""
bndSel = BondSelector([lambda x:x.atom1.number==1 or x.atom1.number==2])
ats = self.mol.allAtoms[:10]
bnds = ats.bonds[0]
resultBnds = bndSel.select(bnds)
#print "len(resultBnds)=", len(resultBnds)
#self.assertEqual(len(resultBnds) , 3)
self.assertEqual(len(resultBnds) , 5)
def test_select_two_criteria(self):
"""
test select with two criteria, result is sum
"""
bndSel = BondSelector([lambda x:x.atom1.number==1, lambda x:\
x.atom1.number==2])
ats = self.mol.allAtoms[:10]
bnds = ats.bonds[0]
resultBnds = bndSel.select(bnds)
#self.assertEqual(len(resultBnds) , 3)
self.assertEqual(len(resultBnds), 5)
def test_select_three_criteria(self):
"""
test select with three criteria, result is sum
"""
bndSel = BondSelector([lambda x:x.atom1.number==1, lambda x:\
x.atom1.number==2,lambda x:x.atom1.name=='CA'])
ats = self.mol.allAtoms[:10]
bnds = ats.bonds[0]
resultBnds = bndSel.select(bnds)
#print 'len(resultBnds)==', len(resultBnds)
#self.assertEqual(len(resultBnds) , 4)
self.assertEqual(len(resultBnds), 5)
def test_select_three_criteria(self):
"""
test select with three criteria, result is sum
"""
bndSel = BondSelector([lambda x:x.atom1.number==1, lambda x:\
x.atom1.number==2,lambda x:x.atom1.name=='CA'])
ats = self.mol.allAtoms[:10]
bnds = ats.bonds[0]
resultBnds = bndSel.select(bnds)
#print 'len(resultBnds)==', len(resultBnds)
#self.assertEqual(len(resultBnds) , 4)
self.assertEqual(len(resultBnds) , 5)
def test_select_three_bonds(self):
"""
test select with criteria which selects some bonds
"""
bndSel = BondSelector(
[lambda x: x.atom1.number == 1 or x.atom1.number == 2])
ats = self.mol.allAtoms[:10]
bnds = ats.bonds[0]
resultBnds = bndSel.select(bnds)
#print "len(resultBnds)=", len(resultBnds)
#self.assertEqual(len(resultBnds) , 3)
self.assertEqual(len(resultBnds), 5)
def test_constructorOptions(self):
"""
test possible constructor options
options = [lambda x: cond1, lambda x: cond2...]
"""
bndSel = BondSelector([lambda x: x])
self.assertEquals(bndSel.__class__, BondSelector)
def test_select_with_no_bonds(self):
"""
test select with no input bonds
"""
bndSel = BondSelector([lambda x:x])
bndSel.select()
def test_constructor(self):
"""
instantiate an BondSelector
"""
bndSel = BondSelector()
self.assertEquals(bndSel.__class__, BondSelector)
def test_select_with_no_bonds(self):
"""
test select with no input bonds
"""
bndSel = BondSelector([lambda x: x])
bndSel.select()
