relax SVN archive

Merged revisions 8997-9003,9010-9011 via svnmerge from
svn+ssh://semor@.../svn/relax/1.3

........
r8997 | bugman | 2009-03-25 16:49:55 -0400 (Wed, 25 Mar 2009) | 5 lines

Modified the model elimination print out to show the data pipe name.

This was picked up while trying to debug bug #13259 (https://gna.org/bugs/index.php?13259).
........
r8998 | bugman | 2009-03-25 17:26:06 -0400 (Wed, 25 Mar 2009) | 3 lines

Clean up of the model_loop() checking.
........
r8999 | bugman | 2009-03-25 17:42:30 -0400 (Wed, 25 Mar 2009) | 6 lines

Removed the check for spin selection so that determine_model_type() works with nothing selected.

This is a partial response to bug #13259 (https://gna.org/bugs/index.php?13259) reported by
Pierre-Yves Savard (pierre-yves dot savard att bcm dot ulaval dot ca).
........
r9000 | bugman | 2009-03-25 19:21:17 -0400 (Wed, 25 Mar 2009) | 3 lines

Fixes for the MC sim methods for deselected spins.
........
r9001 | bugman | 2009-03-25 19:42:14 -0400 (Wed, 25 Mar 2009) | 5 lines

Modified the structure.vectors() user function to fail if no vectors are found.

This saves a lot of sanity when debugging a user script which fails.
........
r9002 | bugman | 2009-03-26 10:10:14 -0400 (Thu, 26 Mar 2009) | 7 lines

Bug fix for bug #13259 (https://gna.org/bugs/index.php?13259).

This bug was reported by Pierre-Yves Savard (pierre-yves dot savard att bcm dot ulaval dot ca).

The bug may not be completely gone yet.
........
r9003 | bugman | 2009-03-26 11:40:57 -0400 (Thu, 26 Mar 2009) | 6 lines

Fix for the regression of bug #12607 (https://gna.org/bugs/?12607).

The determine_model_type() method now handles the strange case where no spins are selected
(gracefully).
........
r9010 | bugman | 2009-04-15 08:33:53 -0400 (Wed, 15 Apr 2009) | 5 lines

Expanded the test_read_pdb_internal3() and test_read_pdb_scientific3() system tests.

Now the reading of atomic positions from different models is tested.
........
r9011 | bugman | 2009-04-15 09:28:15 -0400 (Wed, 15 Apr 2009) | 6 lines

Removed a test in load_spins() causing a bug.

This test is totally unnecessary as the structures are not created if they already exist. This was
causing only the position from the first model to be extracted, if ave_pos was False.
........

Bug fix for the calc_ave_dist() method.

The negative of the exponential was being used!

Merged revisions 9010-9011 via svnmerge from
svn+ssh://bugman@.../svn/relax/1.3

........
r9010 | bugman | 2009-04-15 14:33:53 +0200 (Wed, 15 Apr 2009) | 5 lines

Expanded the test_read_pdb_internal3() and test_read_pdb_scientific3() system tests.

Now the reading of atomic positions from different models is tested.
........
r9011 | bugman | 2009-04-15 15:28:15 +0200 (Wed, 15 Apr 2009) | 6 lines

Removed a test in load_spins() causing a bug.

This test is totally unnecessary as the structures are not created if they already exist. This was
causing only the position from the first model to be extracted, if ave_pos was False.
........

Removed a test in load_spins() causing a bug.

This test is totally unnecessary as the structures are not created if they already exist. This was
causing only the position from the first model to be extracted, if ave_pos was False.

Expanded the test_read_pdb_internal3() and test_read_pdb_scientific3() system tests.

Now the reading of atomic positions from different models is tested.

Bug fix in the calc_ave_dist() method for multiple models.

Completed the calculate() and calc_ave_dist() methods for the dynamically averaged NOE analysis.

Added the calc_ave_dist() method.

This doesn't work yet and has been cut and paste from an external relax script.

Fix for the rna_seq() method.

The create_residue() and create_molecule() functions were being incorrectly called.

Fixed the calls to generic_fns.mol_res_spin.spin.create() function.