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SVN archive Commit Log


Commit Date  
[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
less.

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
those with real data are used.

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
[r9652] by bugman

Modified the message printed by RelaxInvalidSeqError.

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
thought to be attached to 2 carbons within a 2 Angstrom radius! The atoms closest to the atom of
interest are now connected. Geometry constraints or other advanced techniques are not yet
implemented.

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
'error_col'. Hence, this argument is now shown in the sample script in order to avoid the users
lose time figuring out where their script went bad...

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
is now shown in the sample script in order to avoid the users lose time figuring out where their
script went bad...

2009-10-07 18:30:34 Tree
[r9648] by bugman

Removed a debugging print statement.

2009-10-07 17:57:27 Tree
[r9647] by bugman

More fixes for the N-state model for the 'xh_vect' and 'bond_vect' mix up.

2009-10-07 17:56:59 Tree
[r9646] by bugman

Fix for the retrieval of bond vectors for the N-state model.

The object could also be called 'bond_vect' rather than 'xh_vect'.

2009-10-07 17:46:04 Tree
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