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."""
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