Commit | Date | |
---|---|---|
2012-01-04 09:49:16 | Tree | |
[r15138]
by
bugman
Fix for the n_state_model.select_model user function for the set up of alignment tensors. The align_id should be set rather than tensor name! |
2012-01-04 09:36:44 | Tree |
[r15137]
by
bugman
Fix for the N-state model optimisation. The target function Dij_theta variable is now called rdc_theta. |
2012-01-04 09:12:31 | Tree |
2012-01-04 09:10:55 | Tree | |
[r15135]
by
bugman
Fixes for the structure.superimpose and structure.displacement user functions. This is needed for the new atom_loop() API design. |
2012-01-03 17:26:54 | Tree |
[r15134]
by
bugman
Redesigned the model looping in the atom_loop() and base_vectors() API methods to fix a bug. The models are now looped over in numerical order, rather than the order they were loaded or |
2012-01-03 16:42:23 | Tree |
[r15133]
by
bugman
Updated the test_atom_loop_spin_selection2() unit test for the redefined atom_loop() method. |
2012-01-03 15:51:51 | Tree |
[r15132]
by
bugman
The centre_of_mass() function now averages the atomic positions over all models. This is to fix a bug with the change to the atom_loop() API call. |
2012-01-03 15:46:16 | Tree |
[r15131]
by
bugman
Fix for the Align_tensor.test_to_and_from_xml() system test. The domains are now defined. |
2012-01-03 15:38:44 | Tree |
[r15130]
by
bugman
The domain user function arg spin_id can now be set to None. This is useful if the domains are not associated with spins. |
2012-01-03 15:37:28 | Tree |