Author: bugman
Date: Thu Oct 23 11:56:39 2014
New Revision: 26372
URL: http://svn.gna.org/viewcvs/relax?rev=26372&view=rev
Log:
Merged revisions 26367-26368 via svnmerge from
svn+ssh://[email protected]/svn/relax/trunk
........
r26367 | bugman | 2014-10-23 11:52:13 +0200 (Thu, 23 Oct 2014) | 5 lines
Fix for the checks in the new Structure.test_load_spins_multi_mol system test.
A spin index was incorrect.
........
r26368 | bugman | 2014-10-23 11:54:27 +0200 (Thu, 23 Oct 2014) | 8 lines
Fix for the structure.load_spins user function when the from_mols argument is
used.
The load_spins_multi_mol() function of the pipe_control.structure.main module
was incorrectly
handling the atomic position returned by the internal structural object
atom_loop() method. This
position is a list of lists when multiple models are present. But when only
a single model is
present, it returns a simple list.
........
Modified:
branches/frame_order_cleanup/ (props changed)
branches/frame_order_cleanup/pipe_control/structure/main.py
branches/frame_order_cleanup/test_suite/system_tests/structure.py
Propchange: branches/frame_order_cleanup/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Thu Oct 23 11:56:39 2014
@@ -1 +1 @@
-/trunk:1-26362,26366
+/trunk:1-26370
Modified: branches/frame_order_cleanup/pipe_control/structure/main.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/pipe_control/structure/main.py?rev=26372&r1=26371&r2=26372&view=diff
==============================================================================
--- branches/frame_order_cleanup/pipe_control/structure/main.py (original)
+++ branches/frame_order_cleanup/pipe_control/structure/main.py Thu Oct 23
11:56:39 2014
@@ -29,6 +29,7 @@
from warnings import warn
# relax module imports.
+from lib.check_types import is_float
from lib.checks import Check
from lib.errors import RelaxError, RelaxFileError
from lib.io import get_file_path, open_write_file, write_data
@@ -854,8 +855,11 @@
# Generate a spin ID for the current atom.
id = generate_spin_id_unique(mol_name=mol_name_target,
res_num=res_num, res_name=res_name, spin_name=atom_name)
- # Store the position info in all cases.
- positions[mol_name][id] = pos[0]
+ # Store the position info in all cases, collapsing list of lists
into single lists when needed.
+ if is_float(pos[0]):
+ positions[mol_name][id] = pos
+ else:
+ positions[mol_name][id] = pos[0]
# Not a new ID.
if id in ids:
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=26372&r1=26371&r2=26372&view=diff
==============================================================================
--- branches/frame_order_cleanup/test_suite/system_tests/structure.py
(original)
+++ branches/frame_order_cleanup/test_suite/system_tests/structure.py Thu Oct
23 11:56:39 2014
@@ -2988,7 +2988,7 @@
self.assertEqual(cdp.mol[0].res[0].spin[2].name, 'C3')
self.assertEqual(cdp.mol[0].res[0].spin[2].num, None)
self.assertEqual(len(cdp.mol[0].res[0].spin[2].pos), 2)
- self.assertEqual(cdp.mol[0].res[0].spin[0].pos[0], None)
+ self.assertEqual(cdp.mol[0].res[0].spin[2].pos[0], None)
self.assertEqual(cdp.mol[0].res[0].spin[2].pos[1][0], 8.062)
self.assertEqual(cdp.mol[0].res[0].spin[2].pos[1][1], 0.431)
self.assertEqual(cdp.mol[0].res[0].spin[2].pos[1][2], 3.048)
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