Commit | Date | |
---|---|---|
[r17104]
by
bugman
The Scientific Python structural object are_bonded() now uses 2.0 Angstrom as a cutoff radius. |
2012-06-28 15:40:26 | Tree |
2012-06-28 15:27:37 | Tree | |
[r17102]
by
bugman
Added the are_bonded() and get_molecule() methods for the Scientific Python PDB reader. This is now needed for defining interatomic vectors in the interatomic data design. |
2012-06-28 15:23:49 | Tree |
2012-06-28 14:46:34 | Tree | |
[r17100]
by
bugman
Fixes for the N_state_model.test_stereochem_analysis system test for the interatomic data design. Now all N-state model tests pass. |
2012-06-28 14:21:20 | Tree |
2012-06-28 14:06:40 | Tree | |
[r17098]
by
bugman
Fixes for the N_state_model.test_monte_carlo_sims system test for the interatomic data design. |
2012-06-28 13:57:59 | Tree |
[r17097]
by
bugman
Bug fix for the interatomic_loop() function for when only a single spin ID is used. |
2012-06-28 13:40:35 | Tree |
[r17096]
by
bugman
Fixes for the dipole_pair.define user function uncovered by the Interatomic.test_manipulation system test. |
2012-06-28 13:09:03 | Tree |
2012-06-28 13:08:23 | Tree |