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SVN archive Commit Log


Commit Date  
[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
[r8896] by bugman

Fixed the check for None in molecule.name().

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
[r8892] by bugman

The EntityCompIndex saveframe is now being created.

2009-02-27 17:02:22 Tree
[r8891] by bugman

The translate function now converts all list data elements into strings.

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
[r8889] by bugman

The residue numbers are being stored in self now.

2009-02-27 16:25:54 Tree
[r8888] by bugman

The molecule type is now determined.

2009-02-27 16:20:49 Tree
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