Commit | Date | |
---|---|---|
2009-03-04 09:32:28 | Tree | |
[r8897]
by
bugman
Allowed the spin_num arg of spin.create() to be None. This is useful for polymers where the name is important rather than number. |
2009-03-02 16:42:04 | Tree |
2009-03-02 16:35:33 | Tree | |
[r8895]
by
bugman
Fix for the test_name_argfail_mol_id() unit test. The mol_id can be None, i.e. for naming unnamed molecules. |
2009-03-02 16:34:06 | Tree |
[r8894]
by
bugman
Fix for the calc_tensor_diag() function. The algorithm for finding Ayy was broken. |
2009-03-02 16:26:48 | Tree |
[r8893]
by
bugman
The diagonalised alignment tensor is now being created (and is being done correctly). |
2009-02-27 17:58:24 | Tree |
2009-02-27 17:02:22 | Tree | |
2009-02-27 17:01:58 | Tree | |
[r8890]
by
bugman
Switched from a RelaxError to 'non-polymer' for anything that isn't a polymer. A RelaxWarning is thrown so the user can check for FUBAR entries. |
2009-02-27 16:28:52 | Tree |
2009-02-27 16:25:54 | Tree |