Author: bugman Date: Tue Feb 17 09:47:03 2015 New Revision: 27657 URL: http://svn.gna.org/viewcvs/relax?rev=27657&view=rev Log: Merged revisions 27654-27655 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk ........ r27654 | bugman | 2015-02-17 09:27:42 +0100 (Tue, 17 Feb 2015) | 3 lines Small correction for the structure.read_pdb user function description. ........ r27655 | bugman | 2015-02-17 09:31:42 +0100 (Tue, 17 Feb 2015) | 6 lines Created the Structure.test_read_merge_simultaneous system test. This is to demonstrate a failure in the structure.read_pdb user function when merging multiple molecules from one file into one molecule simultaneously with a single user function call. ........ Modified: branches/frame_order_cleanup/ (props changed) branches/frame_order_cleanup/test_suite/system_tests/structure.py branches/frame_order_cleanup/user_functions/structure.py Propchange: branches/frame_order_cleanup/ ------------------------------------------------------------------------------ --- svnmerge-integrated (original) +++ svnmerge-integrated Tue Feb 17 09:47:03 2015 @@ -1 +1 @@ -/trunk:1-27639 +/trunk:1-27639,27654-27655 Modified: branches/frame_order_cleanup/test_suite/system_tests/structure.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/system_tests/structure.py?rev=27657&r1=27656&r2=27657&view=diff ============================================================================== --- branches/frame_order_cleanup/test_suite/system_tests/structure.py (original) +++ branches/frame_order_cleanup/test_suite/system_tests/structure.py Tue Feb 17 09:47:03 2015 @@ -4025,6 +4025,19 @@ cdp.structure.validate_models() + def test_read_merge_simultaneous(self): + """Test the simultaneous merging of two molecules into one.""" + + # Path of the files. + path = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'structures' + + # Read the PDB files. + self.interpreter.structure.read_pdb(file='2BE6_core_I_IV.pdb', dir=path, read_mol=[1, 3], set_mol_name='CaM A') + + # Check that everything is ok. + cdp.structure.validate_models() + + def test_read_not_pdb(self): """Test the reading of a file by structure.read_pdb that is not a PDB.""" Modified: branches/frame_order_cleanup/user_functions/structure.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/user_functions/structure.py?rev=27657&r1=27656&r2=27657&view=diff ============================================================================== --- branches/frame_order_cleanup/user_functions/structure.py (original) +++ branches/frame_order_cleanup/user_functions/structure.py Tue Feb 17 09:47:03 2015 @@ -1002,7 +1002,7 @@ uf.desc[-1].add_paragraph("Setting the molecule name allows the molecule within the PDB (within one model) to have a custom name. If not set, then the molecules will be named after the file name, with the molecule number appended if more than one exists.") uf.desc[-1].add_paragraph("Note that relax will complain if it cannot work out what to do.") uf.desc[-1].add_paragraph("This is able to handle uncompressed, bzip2 compressed files, or gzip compressed files automatically. The full file name including extension can be supplied, however, if the file cannot be found, this function will search for the file name with '.bz2' appended followed by the file name with '.gz' appended.") -uf.desc[-1].add_paragraph("If a PDB file contains alternative atomic locations, then the alternate location indicator must be specified to allow one of the multiple coordinate sets to be select.") +uf.desc[-1].add_paragraph("If a PDB file contains alternative atomic locations, then the alternate location indicator must be specified to allow one of the multiple coordinate sets to be selected.") # Prompt examples. uf.desc.append(Desc_container("Prompt examples")) uf.desc[-1].add_paragraph("To load all structures from the PDB file 'test.pdb' in the directory '~/pdb', including all models and all molecules, type one of:")