Commit | Date | |
---|---|---|
2009-10-08 08:49:12 | Tree | |
[r9655]
by
bugman
Bug fix for __find_bonded_atoms(). The loop over the maximum number of connect atoms was failing if the number of 'connected' atoms was |
2009-10-08 08:24:34 | Tree |
[r9654]
by
bugman
Improvements to the read_spin_data() function. The data checks now occur during the yield loop. This allows for invalid lines to be skipped while |
2009-10-08 08:01:18 | Tree |
[r9653]
by
bugman
read_spin_data() now gives a warning rather than an error if the sequence data in a line is bad. |
2009-10-08 07:46:39 | Tree |
2009-10-08 07:45:46 | Tree | |
[r9651]
by
bugman
Significant improvements to the __find_bonded_atoms() method. The maximum number of bonds an element can have is now taken into account so that protons are not |
2009-10-08 07:24:50 | Tree |
[r9650]
by
semor
Modified the relax_data.read() entries in order to reflect the new design. The relax_data.read() function now absolutely needs arguments for 'res_num_col', 'data_col' and |
2009-10-07 18:37:57 | Tree |
[r9649]
by
semor
Modified the sequence.read() entries in order to reflect the new design. The sequence.read() function now absolutely needs an argument for res_num_col. Hence, this argument |
2009-10-07 18:30:34 | Tree |
2009-10-07 17:57:27 | Tree | |
2009-10-07 17:56:59 | Tree |