Commit | Date | |
---|---|---|
[r6819]
by
bugman
Modified the __find_bonded_atom() and bond_vectors() methods to return more data. This additional data is the name of the attached atom and any warnings when trying to find the |
2008-07-07 23:41:48 | Tree |
[r6818]
by
bugman
Added 2 new methods to the internal relax structural object. These are __find_bonded_atom() and bond_vectors(). |
2008-07-07 23:15:32 | Tree |
2008-07-07 22:36:46 | Tree | |
2008-07-07 22:31:15 | Tree | |
[r6815]
by
semor
Correction for the structure.atom_add() function calls to match the variables needed. |
2008-07-07 22:24:29 | Tree |
[r6814]
by
semor
Switched from os.devnull to devnull within relax_io.open_write_file(). This is as proposed by Edward d'Auvergne in a post at: |
2008-07-07 21:46:52 | Tree |
2008-07-07 20:58:23 | Tree | |
2008-07-07 20:44:53 | Tree | |
[r6811]
by
bugman
Removed some code checking for deselected molecules and residues. Only spins can be selected and deselected (one molecule at a time maybe, but still just the spins)! |
2008-07-07 20:31:18 | Tree |
[r6810]
by
bugman
Some fixes for the test_angles() system test. 'attached_proton' is now called 'attached_atom'. |
2008-07-07 20:26:26 | Tree |