relax SVN archive

Merged revisions 26595-26598 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r26595 | bugman | 2014-11-17 11:56:50 +0100 (Mon, 17 Nov 2014) | 7 lines

Set more reasonable default values for the lib.structure.pdb_write functions atom() and hetatm().

The occupancy now defaults to 1.0 instead of '', and the temperature factor to 0.0 instead of ''.
This avoid painful errors when using these functions, as these arguments must be floating point
numbers at all times, hence the default value of '' causes a TypeError.
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r26596 | bugman | 2014-11-17 11:57:19 +0100 (Mon, 17 Nov 2014) | 3 lines

Removed an accidentally committed debugging printout.
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r26597 | bugman | 2014-11-17 12:04:25 +0100 (Mon, 17 Nov 2014) | 6 lines

Updated the PDB file in the test_suite/shared_data/model_free/sphere/ directory.

The relax library is now being used to create the PDB file. Additional TER and CONECT records are
now being created so the result is a more correct PDB file.
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r26598 | bugman | 2014-11-17 12:17:22 +0100 (Mon, 17 Nov 2014) | 3 lines

Converted all ATOM records to HETATM in the sphere.pdb file.
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Merged revisions 26595-26598 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r26595 | bugman | 2014-11-17 11:56:50 +0100 (Mon, 17 Nov 2014) | 7 lines

Set more reasonable default values for the lib.structure.pdb_write functions atom() and hetatm().

The occupancy now defaults to 1.0 instead of '', and the temperature factor to 0.0 instead of ''.
This avoid painful errors when using these functions, as these arguments must be floating point
numbers at all times, hence the default value of '' causes a TypeError.
........
r26596 | bugman | 2014-11-17 11:57:19 +0100 (Mon, 17 Nov 2014) | 3 lines

Removed an accidentally committed debugging printout.
........
r26597 | bugman | 2014-11-17 12:04:25 +0100 (Mon, 17 Nov 2014) | 6 lines

Updated the PDB file in the test_suite/shared_data/model_free/sphere/ directory.

The relax library is now being used to create the PDB file. Additional TER and CONECT records are
now being created so the result is a more correct PDB file.
........
r26598 | bugman | 2014-11-17 12:17:22 +0100 (Mon, 17 Nov 2014) | 3 lines

Converted all ATOM records to HETATM in the sphere.pdb file.
........

Converted all ATOM records to HETATM in the sphere.pdb file.

Updated the PDB file in the test_suite/shared_data/model_free/sphere/ directory.

The relax library is now being used to create the PDB file. Additional TER and CONECT records are
now being created so the result is a more correct PDB file.

Removed an accidentally committed debugging printout.

Set more reasonable default values for the lib.structure.pdb_write functions atom() and hetatm().

The occupancy now defaults to 1.0 instead of '', and the temperature factor to 0.0 instead of ''.
This avoid painful errors when using these functions, as these arguments must be floating point
numbers at all times, hence the default value of '' causes a TypeError.

Merged revisions 26592 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r26592 | bugman | 2014-11-17 11:12:16 +0100 (Mon, 17 Nov 2014) | 6 lines

Created the Mf.test_dauvergne_protocol_sphere system test.

This catches bug #22963 (https://gna.org/bugs/?22963): Using '@N*' to define the interatomic
interactions for a model-free analysis fails when using non-backbone 15N spins.
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Merged revisions 26592 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r26592 | bugman | 2014-11-17 11:12:16 +0100 (Mon, 17 Nov 2014) | 6 lines

Created the Mf.test_dauvergne_protocol_sphere system test.

This catches bug #22963 (https://gna.org/bugs/?22963): Using '@N*' to define the interatomic
interactions for a model-free analysis fails when using non-backbone 15N spins.
........

Created the Mf.test_dauvergne_protocol_sphere system test.

This catches bug #22963 (https://gna.org/bugs/?22963): Using '@N*' to define the interatomic
interactions for a model-free analysis fails when using non-backbone 15N spins.

Merged revisions 26588 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r26588 | bugman | 2014-11-17 10:20:31 +0100 (Mon, 17 Nov 2014) | 13 lines

Fix for bug #22961 (https://gna.org/bugs/?22961)

This is the failure of relaxation data loading with the message "IndexError: list index out of
range". The bug was found by Julien Orts.

It is triggered by loading relaxation data from a file containing spin name information and
supplying the spin ID using the spin name to restrict data loading to a spin subset. To solve the
problem, the pipe_control.relax_data.pack_data() function has been redesigned. Now the selection
union concept of Chris MacRaild's selection object is being used by joining the spin ID constructed
from the data file and the user supplied spin ID with '&', and using this to isolate the correct
spin system.
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