Author: bugman Date: Fri Sep 12 09:35:32 2014 New Revision: 25761 URL: http://svn.gna.org/viewcvs/relax?rev=25761&view=rev Log: Created an initial Frame_order.test_frame_order_pdb_model_ensemble system test. This is to check the operation of the frame_order.pdb_model user function when an ensemble of structures is encountered. However as this uses a very minimal number of user functions to set up the system, a number of other minor bugs will probably be uncovered. Modified: branches/frame_order_cleanup/test_suite/system_tests/frame_order.py Modified: branches/frame_order_cleanup/test_suite/system_tests/frame_order.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/system_tests/frame_order.py?rev=25761&r1=25760&r2=25761&view=diff ============================================================================== --- branches/frame_order_cleanup/test_suite/system_tests/frame_order.py (original) +++ branches/frame_order_cleanup/test_suite/system_tests/frame_order.py Fri Sep 12 09:35:32 2014 @@ -949,6 +949,36 @@ self.interpreter.run(script_file=self.cam_path+'generate_rotor2_distribution.py') + def test_frame_order_pdb_model_ensemble(self): + """Test the operation of the frame_order.pdb_model user function when an ensemble of structures are loaded.""" + + # Create a data pipe. + self.interpreter.pipe.create('frame_order.pdb_model ensemble failure', 'frame order') + + # Load some lactose structures to create an ensemble. + data_path = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'structures'+sep+'lactose' + self.interpreter.structure.read_pdb(file='lactose_MCMM4_S1_1.pdb', dir=data_path, set_model_num=1, set_mol_name='lactose') + self.interpreter.structure.read_pdb(file='lactose_MCMM4_S1_2.pdb', dir=data_path, set_model_num=2, set_mol_name='lactose') + self.interpreter.structure.read_pdb(file='lactose_MCMM4_S1_3.pdb', dir=data_path, set_model_num=3, set_mol_name='lactose') + + # Select a frame order model. + self.interpreter.frame_order.select_model('rotor') + + # Set up the system. + self.interpreter.value.set + self.interpreter.value.set(param='ave_pos_x', val=0.0) + self.interpreter.value.set(param='ave_pos_y', val=0.0) + self.interpreter.value.set(param='ave_pos_z', val=0.0) + self.interpreter.value.set(param='ave_pos_alpha', val=0.0) + self.interpreter.value.set(param='ave_pos_beta', val=0.0) + self.interpreter.value.set(param='ave_pos_gamma', val=0.0) + self.interpreter.value.set(param='axis_alpha', val=0.5) + self.interpreter.value.set(param='cone_sigma_max', val=0.1) + + # Create the PDB model. + self.interpreter.frame_order.pdb_model(dir=ds.tmpdir) + + def fixme_test_model_free_rotor(self): """Test the free rotor frame order model."""