def test_select_set_from_string(self):
"""
test result using key into Sets
"""
sets = Sets()
subset = self.mols.allAtoms[:3]
set_name = 'first_three_atoms'
sets.add(set_name, subset)
selString = ':::' + set_name
css = CompoundStringSelector()
result, msg = css.select(self.mols, selString, sets=sets)
self.assertEqual(result, subset)
self.assertEquals(result.stringRepr, selString)
def test_select_set_from_string(self):
"""
test result using string which is key in Sets dict
"""
sets = Sets()
subset = self.molecules[0].allAtoms
set_name = 'first'
sets.add(set_name, subset)
selString = ':::' + set_name
stringSel = StringSelector()
result, msg = stringSel.select(self.molecules, selString, sets=sets)
self.assertEqual(result, subset)
self.assertEquals(result.stringRepr, selString)
def test_select_set_from_string(self):
"""
test result using string which is key in Sets dict
"""
sets = Sets()
subset = self.molecules[0].allAtoms
set_name = 'first'
sets.add(set_name, subset)
selString = ':::' + set_name
stringSel = StringSelector()
result, msg = stringSel.select(self.molecules, selString, sets=sets)
self.assertEqual(result, subset)
self.assertEquals(result.stringRepr, selString)
def test_select_valid_set(self):
"""
test string with valid set name returns 1 set
"""
these_sets = Sets()
key = 'first'
these_sets.add(key, self.bonds[1:])
selString = key
result, msg = self.stringSel.select(self.bonds, selString,
sets=these_sets)
#print "result=", result
self.assertEquals(len(result), 23)
self.assertEquals(result, self.bonds[1:])
def test_select_valid_set(self):
"""
test string with valid set name returns 1 set
"""
these_sets = Sets()
new_set = self.atoms[:10]
key = 'first_atoms'
these_sets.add(key, new_set)
selString = key
result, msg = self.stringSel.select(self.atoms, selString,
sets=these_sets)
self.assertEquals(len(result), len(new_set))
self.assertEquals(result, new_set)
def test_select_valid_set(self):
"""
test string with valid set name returns 1 set
"""
new_mols = Read("Data/1crn.pdb")
self.mols +=new_mols
these_sets = Sets()
key = 'first'
these_sets.add(key, self.mols[1:])
selString = key
result, msg = self.stringSel.select(self.mols, selString,
sets=these_sets)
#print "result=", result
self.assertEquals(len(result), 1)
self.assertEquals(result, self.mols[1:])
def setUp(self):
self.mol = Read('Data/1crn.pdb')[0]
self.sets = Sets()
def test_constructor(self):
"""
test creating an empty sets instance
"""
sets = Sets()
self.assertEquals(sets.__class__, Sets)