def test_Selection_contains_spin_re2(self): """The Selection object "#Ap4Aase:Glu | #RNA@C8" contains the spin '*C*' of the mol 'RNA'.""" # The Selection object. obj = Selection("#Ap4Aase:Glu | #RNA@C8") # Check if the molecule is in the selection. self.assert_(obj.contains_spin(spin_name='*C*', mol='RNA'))
def test_Selection_contains_spin6(self): """The Selection object "#Ap4Aase" does contains the spin None.""" # The Selection object. obj = Selection("#Ap4Aase") # Check if the molecule is in the selection. self.assert_(obj.contains_spin(mol='Ap4Aase'))
def test_Selection_contains_spin7(self): """The Selection object "#Ap4Aase" does not contain the spin None of the mol 'RNA'.""" # The Selection object. obj = Selection("#Ap4Aase") # Check if the molecule is in the selection. self.assert_(not obj.contains_spin(mol='RNA'))
def test_Selection_contains_spin4(self): """The Selection object "#Ap4Aase:Glu | #RNA@C8" does not contain the spin 'N3'.""" # The Selection object. obj = Selection("#Ap4Aase:Glu | #RNA@C8") # Check if the molecule is in the selection. self.assert_(not obj.contains_spin(spin_name='N3'))
def test_Selection_contains_spin5(self): """The Selection object "#Ap4Aase:Glu | #RNA:14@C8" does not contain the spin None.""" # The Selection object. obj = Selection("#Ap4Aase:Glu | #RNA:14@C8") # Check if the molecule is in the selection. self.assert_(not obj.contains_spin())
def test_Selection_contains_spin_re2(self): """The Selection object "#Ap4Aase:Glu | #RNA@C8" contains the spin '*C*' of the mol 'RNA'.""" # The Selection object. obj = Selection("#Ap4Aase:Glu | #RNA@C8") # Check if the molecule is in the selection. self.assert_(obj.contains_spin(spin_name='*C*', mol='RNA'))
def test_Selection_contains_spin7(self): """The Selection object "#Ap4Aase" does not contain the spin None of the mol 'RNA'.""" # The Selection object. obj = Selection("#Ap4Aase") # Check if the molecule is in the selection. self.assert_(not obj.contains_spin(mol='RNA'))
def test_Selection_contains_spin6(self): """The Selection object "#Ap4Aase" does contains the spin None.""" # The Selection object. obj = Selection("#Ap4Aase") # Check if the molecule is in the selection. self.assert_(obj.contains_spin(mol='Ap4Aase'))
def test_Selection_contains_spin5(self): """The Selection object "#Ap4Aase:Glu | #RNA:14@C8" does not contain the spin None.""" # The Selection object. obj = Selection("#Ap4Aase:Glu | #RNA:14@C8") # Check if the molecule is in the selection. self.assert_(not obj.contains_spin())
def test_Selection_contains_spin4(self): """The Selection object "#Ap4Aase:Glu | #RNA@C8" does not contain the spin 'N3'.""" # The Selection object. obj = Selection("#Ap4Aase:Glu | #RNA@C8") # Check if the molecule is in the selection. self.assert_(not obj.contains_spin(spin_name='N3'))
def sel_domain(domain_id=None, boolean='OR', change_all=False): """Select all spins and interatomic data containers of the given domain. @keyword domain_id: The domain ID string. @type domain_id: str or None @param boolean: The boolean operator used to select the spin systems with. It can be one of 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'. This will be ignored if the change_all flag is set. @type boolean: str @keyword change_all: A flag which if True will cause all spins and interatomic data containers outside of the domain to be deselected. @type change_all: bool """ # Test if the current data pipe exists. pipes.test() # Test if the domain is defined. if not hasattr(cdp, 'domain') or domain_id not in cdp.domain: raise RelaxNoDomainError(domain_id) # The domain selection object. domain = Selection(cdp.domain[domain_id]) # Loop over the spins and select as required. for spin, mol_name, res_num, res_name in spin_loop(full_info=True): # Inside the domain. if domain.contains_spin(spin_name=spin.name, spin_num=spin.num, res_name=res_name, res_num=res_num, mol=mol_name): spin.select = boolean_select(current=spin.select, boolean=boolean) # Deselect spins outside of the domain. elif change_all: spin.select = False # Interatomic data loop. for interatom in interatomic_loop(): # Decode the spin ids. mol_name1, res_num1, res_name1, spin_num1, spin_name1 = spin_id_to_data_list(interatom.spin_id1) mol_name2, res_num2, res_name2, spin_num2, spin_name2 = spin_id_to_data_list(interatom.spin_id2) # Inside the domain. if domain.contains_spin(spin_name=spin_name1, spin_num=spin_num1, res_name=res_name1, res_num=res_num1, mol=mol_name1) or domain.contains_spin(spin_name=spin_name2, spin_num=spin_num2, res_name=res_name2, res_num=res_num2, mol=mol_name2): interatom.select = boolean_select(current=interatom.select, boolean=boolean) # Deselect containers outside of the domain. elif change_all: interatom.select = False
def sel_domain(domain_id=None, boolean='OR', change_all=False): """Select all spins and interatomic data containers of the given domain. @keyword domain_id: The domain ID string. @type domain_id: str or None @param boolean: The boolean operator used to select the spin systems with. It can be one of 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'. This will be ignored if the change_all flag is set. @type boolean: str @keyword change_all: A flag which if True will cause all spins and interatomic data containers outside of the domain to be deselected. @type change_all: bool """ # Test if the current data pipe exists. check_pipe() # Test if the domain is defined. if not hasattr(cdp, 'domain') or domain_id not in cdp.domain: raise RelaxNoDomainError(domain_id) # The domain selection object. domain = Selection(cdp.domain[domain_id]) # Loop over the spins and select as required. for spin, mol_name, res_num, res_name in spin_loop(full_info=True): # Inside the domain. if domain.contains_spin(spin_name=spin.name, spin_num=spin.num, res_name=res_name, res_num=res_num, mol=mol_name): spin.select = boolean_select(current=spin.select, boolean=boolean) # Deselect spins outside of the domain. elif change_all: spin.select = False # Interatomic data loop. for interatom in interatomic_loop(): # Decode the spin ids. mol_name1, res_num1, res_name1, spin_num1, spin_name1 = spin_id_to_data_list(interatom.spin_id1) mol_name2, res_num2, res_name2, spin_num2, spin_name2 = spin_id_to_data_list(interatom.spin_id2) # Inside the domain. if domain.contains_spin(spin_name=spin_name1, spin_num=spin_num1, res_name=res_name1, res_num=res_num1, mol=mol_name1) or domain.contains_spin(spin_name=spin_name2, spin_num=spin_num2, res_name=res_name2, res_num=res_num2, mol=mol_name2): interatom.select = boolean_select(current=interatom.select, boolean=boolean) # Deselect containers outside of the domain. elif change_all: interatom.select = False