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SVN archive Commit Log


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
[r17103] by bugman

Converted all of the Unit_vectors system tests to the interatomic data design.

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
[r17101] by bugman

Some more fixes for the N_state_model.test_stereochem_analysis system test.

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
[r17099] by bugman

Fixes for the N_state_model.test_align_fit_rand for the interatomic data design.

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
[r17095] by bugman

Some fixes for the Interatomic.test_manipulation system test.

2012-06-28 13:08:23 Tree
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