relax SVN archive

Addition of the molecule-residue-spin data classes.

The following classes have been created:
MoleculeList
MoleculeContainer
ResidueList
ResidueContainer
SpinList
SpinContainer

These were modified from the original Residue and ResidueList classes.

Converted the global minimisation statistic objects from empty dictionaries to None.

Converted the 'run_types' array to the variable 'pipe_type'.

Removed the 'run_names' object from the PipeContainer.

Renamed the PipeContainer object 'pdb' to 'structure'.

Bug fix.

Removed the call to getattr for 'add' to prevent a recursion issue.

Updated the __repr__ method of the PipeContainer object.

Recorded merge of revisions 3117 via svnmerge from
svn+ssh://bugman@.../svn/relax/1.3

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r3117 | bugman | 2007-03-08 17:29:01 +1100 (Thu, 08 Mar 2007) | 5 lines

Fix for bug #8682 (https://gna.org/bugs/index.php?8682).

The flag 'global_pass' in the summary() method of the system/functional tests had never been set up!
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Manually merged r3117 of the 1.3 line.

The command used was:
svn merge -r3116:3117 svn+ssh://bugman@.../svn/relax/1.3/test_suite/system_tests/main.py test_suite/test_suite.py

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r3117 | bugman | 2007-03-08 17:29:01 +1100 (Thu, 08 Mar 2007) | 5 lines
Changed paths:
M /1.3/test_suite/system_tests/main.py

Fix for bug #8682 (https://gna.org/bugs/index.php?8682).

The flag 'global_pass' in the summary() method of the system/functional tests had never been set up!
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Blocked revisions 3098,3100-3116 via svnmerge

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r3098 | bugman | 2007-03-08 15:01:04 +1100 (Thu, 08 Mar 2007) | 5 lines

Shifted the __all__ list from '__init__.py' to 'main.py'.

This is in preparation for the replacement of the current '__init__.py' with 'main.py'.
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r3100 | bugman | 2007-03-08 15:03:25 +1100 (Thu, 08 Mar 2007) | 5 lines

File deletion.

This is in preparation for the replacement of the current '__init__.py' with 'main.py'.
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r3101 | bugman | 2007-03-08 15:03:57 +1100 (Thu, 08 Mar 2007) | 3 lines

Renamed 'main.py' to '__init__.py'.
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r3102 | bugman | 2007-03-08 15:09:31 +1100 (Thu, 08 Mar 2007) | 7 lines

Creation of the RunContainer object.

This file was copied from '__init__.py' as the old top level Data() class setup will be similar to
the new RunContainer object. The Data class has been renamed to RunContainer and the Singleton
setup has been eliminated. The __all__ list object has also been removed.
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r3103 | bugman | 2007-03-08 15:19:16 +1100 (Thu, 08 Mar 2007) | 6 lines

All the statements of the __init__() method of the Data class have been removed.

The __init__() method now does nothing (preventing problems with the Singleton set up). The Data
object has been given a docstring and the unused import statements deleted.
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r3104 | bugman | 2007-03-08 15:20:20 +1100 (Thu, 08 Mar 2007) | 5 lines

The Data class has been converted from an 'object' type to a 'DictType'.

The Singleton set up has been appropriately modified.
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r3105 | bugman | 2007-03-08 15:23:29 +1100 (Thu, 08 Mar 2007) | 3 lines

Added a docstring for the __reset__() method of the Data class.
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r3106 | bugman | 2007-03-08 15:46:36 +1100 (Thu, 08 Mar 2007) | 3 lines

Rewrote the __repr__() method of the relax data storage object.
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r3107 | bugman | 2007-03-08 15:51:00 +1100 (Thu, 08 Mar 2007) | 3 lines

Added a variable to the relax data storage object for storing the name of the current data pipe.
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r3108 | bugman | 2007-03-08 16:05:14 +1100 (Thu, 08 Mar 2007) | 3 lines

Modified the __reset__ method of the relax data storage object to remove all the dictionary items.
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r3109 | bugman | 2007-03-08 16:09:56 +1100 (Thu, 08 Mar 2007) | 3 lines

Improved the object print out of the relax data storage object __repr__ method.
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r3110 | bugman | 2007-03-08 16:14:38 +1100 (Thu, 08 Mar 2007) | 3 lines

Renamed the data pipe object module (for the name change from 'run' to 'pipe').
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r3111 | bugman | 2007-03-08 16:15:47 +1100 (Thu, 08 Mar 2007) | 3 lines

Renamed the class RunContainer to PipeContainer and removed the inheritance from 'object'.
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r3112 | bugman | 2007-03-08 16:40:11 +1100 (Thu, 08 Mar 2007) | 3 lines

Shifted the physical constants h, hbar, and mu0 from the PipeContainer class to their own module.
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r3113 | bugman | 2007-03-08 16:41:32 +1100 (Thu, 08 Mar 2007) | 3 lines

Removal of unused import statements.
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r3114 | bugman | 2007-03-08 16:43:31 +1100 (Thu, 08 Mar 2007) | 3 lines

Shifted all the objects of PipeContainer from the instance scope to the class scope.
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r3115 | bugman | 2007-03-08 16:57:06 +1100 (Thu, 08 Mar 2007) | 6 lines

Addition of the 'add()' method to the relax data storage object.

This method will add a new pipe data container to the dictionary using the name of the pipe as the
key.
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r3116 | bugman | 2007-03-08 17:01:21 +1100 (Thu, 08 Mar 2007) | 3 lines

The 'add()' method now throws a RelaxRunError if the data pipe already exists.
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