Author: bugman Date: Sat Oct 7 19:13:42 2006 New Revision: 2607 URL: http://svn.gna.org/viewcvs/relax?rev=2607&view=rev Log: Fix for bug #7333 (https://gna.org/bugs/index.php?7333).
The three tests of the test-suite have been modified to use the correct PDB functions. A few calls to the user function 'pdb.vectors()' needed to be added and the 'heteronuc' and 'proton' argments to the 'pdb.read()' funtion had to be removed. Modified: 1.3/test_suite/angles.py 1.3/test_suite/model_free.py 1.3/test_suite/sequence.py Modified: 1.3/test_suite/angles.py URL: http://svn.gna.org/viewcvs/relax/1.3/test_suite/angles.py?rev=2607&r1=2606&r2=2607&view=diff ============================================================================== --- 1.3/test_suite/angles.py (original) +++ 1.3/test_suite/angles.py Sat Oct 7 19:13:42 2006 @@ -40,7 +40,10 @@ self.relax.interpreter._Run.create(run, 'mf') # Read a PDB file. - self.relax.interpreter._PDB.pdb(run, file='test.pdb', dir=sys.path[-1] + '/test_suite/data', model=1, heteronuc='N', proton='H') + self.relax.interpreter._PDB.read(run, file='test.pdb', dir=sys.path[-1] + '/test_suite/data', model=1) + + # Set the NH vector. + self.relax.interpreter._PDB.vectors(run, heteronuc='N', proton='H') # Initialise a diffusion tensor. self.relax.interpreter._Diffusion_tensor.init(run, (1.698e7, 1.417e7, 67.174, -83.718), param_types=3) Modified: 1.3/test_suite/model_free.py URL: http://svn.gna.org/viewcvs/relax/1.3/test_suite/model_free.py?rev=2607&r1=2606&r2=2607&view=diff ============================================================================== --- 1.3/test_suite/model_free.py (original) +++ 1.3/test_suite/model_free.py Sat Oct 7 19:13:42 2006 @@ -199,8 +199,9 @@ # Read the sequence. self.relax.interpreter._Sequence.read(self.run, file='noe.500.out', dir=path) - # Read the PDF file. - self.relax.interpreter._PDB.pdb(run, file='pdb', dir=path, model=1, heteronuc='N', proton='H', load_seq=0) + # Read the PDF file and set the vectors. + self.relax.interpreter._PDB.read(run, file='pdb', dir=path, model=1, load_seq=0) + self.relax.interpreter._PDB.vectors(run, heteronuc='N', proton='H') # Read the relaxation data. self.relax.interpreter._Relax_data.read(self.run, 'R1', '600', 600.0 * 1e6, 'r1.600.out', dir=path) Modified: 1.3/test_suite/sequence.py URL: http://svn.gna.org/viewcvs/relax/1.3/test_suite/sequence.py?rev=2607&r1=2606&r2=2607&view=diff ============================================================================== --- 1.3/test_suite/sequence.py (original) +++ 1.3/test_suite/sequence.py Sat Oct 7 19:13:42 2006 @@ -53,7 +53,7 @@ self.relax.generic.runs.create(run, 'mf') # Read the sequence. - self.relax.interpreter._PDB.pdb(run, file='test.pdb', dir=sys.path[-1] + '/test_suite/data', model=1, heteronuc='N', proton='H', load_seq=1) + self.relax.interpreter._PDB.read(run, file='test.pdb', dir=sys.path[-1] + '/test_suite/data', model=1, load_seq=1) # Success. return 1 _______________________________________________ relax (http://nmr-relax.com) This is the relax-commits mailing list relax-commits@gna.org To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-commits