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Commit Date  
[r2705] by bugman

Emphasised the looping over the minimisation instances and fixed an incorrect comment.

The incorrect comment stated 'Require at least as many data points as params to prevent
under-fitting'. It should say over-fitting.

2006-10-31 07:23:34 Tree
[r2704] by bugman

Added the '-K' option to the PyMOL pipe to prevent it from terminating when the script does.

The problem of the non-persistent PyMOL pipe was discusssed at
https://mail.gna.org/public/relax-devel/2006-10/msg00168.html (Message-id:
<7f080ed10610290135p7ebce039tda7cd622b7ca30ff@...>) and
https://mail.gna.org/public/relax-devel/2006-10/msg00169.html (Message-id:
<BA58D16C-56EF-4AC3-B415-34A87A0B7FAB@...>).

The solution came from 'DeLano Scientific'. The details can be seen in my post at
http://sourceforge.net/mailarchive/message.php?msg_id=37186991 and the responses within the thread
located at http://sourceforge.net/mailarchive/forum.php?thread_id=30844748&forum_id=60.

2006-10-30 07:23:19 Tree
[r2703] by bugman

Renamed the pymol pipe kept at 'self.relax.data' from 'molmol' to 'pymol'.

2006-10-29 08:39:19 Tree
[r2702] by bugman

Initial support for PyMOL.

The 'prompt' and 'generic_fns' Molmol files have been copied to new PyMOL files. The classes have
been renamed and setup within the prompt interface or the main generic functions class. A number of
instances where 'molmol' was written have been replaced with 'pymol'. Much work is still left. For
example PyMOL will not execute in script mode as it terminates saying:

PyMOL: normal program termination.

once the pipe is closed (after finishing the script and relax terminating).

2006-10-29 08:17:10 Tree
[r2701] by bugman

Removed a number of unused import statements in the Molmol prompt interface file.

2006-10-29 07:48:29 Tree
[r2700] by bugman

Created the user function 'molmol.tensor_pdb()' for displaying the diffusion tensor in Molmol.

The function takes the pre-generated diffusion tensor PDB file, created with the user function
'pdb.create_tensor_pdb()', and displays it in Molmol over the loaded structure.

2006-10-29 07:42:32 Tree
[r2699] by bugman

Improvements to the docstring of the 'molmol.ribbon()' user function.

2006-10-29 06:39:04 Tree
[r2698] by bugman

Created the user function 'molmol.ribbon()'.

This function applies the Molmol ribbon style and is equivalent to clicking on 'ribbon' in the
Molmol side menu.

2006-10-29 06:37:48 Tree
[r2697] by bugman

Implemented the 'molmol.command()' user function.

The user function did previously exist, but it hadn't been implemented in the generic code. The
user function was calling the wrong function 'self.write' in 'generic_fns/molmol.py'.

2006-10-29 06:14:07 Tree
[r2696] by bugman

Improvements to the printed out messages of the 'pdb.create_tensor_pdb()' user function.

2006-10-29 05:56:37 Tree
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