relax / SVN archive Commit Log

Commit	Date
[r26601] by bugman Implemented the lib.geometry.vectors.vector_angle_atan2() function. This is for calculating the inter-vector angle using the more numerically stable atan2() formula.	2014-11-17 16:12:44	Tree
[r26600] by bugman 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. ........	2014-11-17 13:02:58	Tree
[r26599] by bugman 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. ........	2014-11-17 13:02:58	Tree
[r26598] by bugman Converted all ATOM records to HETATM in the sphere.pdb file.	2014-11-17 11:17:22	Tree
[r26597] by bugman 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.	2014-11-17 11:04:25	Tree
[r26596] by bugman Removed an accidentally committed debugging printout.	2014-11-17 10:57:19	Tree
[r26595] by bugman 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.	2014-11-17 10:56:50	Tree
[r26594] by bugman Merged revisions 26592 via svnmerge from svn+ssh://bugman@.../svn/relax/trunk ........ 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. ........	2014-11-17 10:12:44	Tree
[r26593] by bugman Merged revisions 26592 via svnmerge from svn+ssh://bugman@.../svn/relax/trunk ........ 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. ........	2014-11-17 10:12:42	Tree
[r26592] by bugman 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.	2014-11-17 10:12:16	Tree

[r26601] by bugman

Implemented the lib.geometry.vectors.vector_angle_atan2() function.

This is for calculating the inter-vector angle using the more numerically stable atan2() formula.

2014-11-17 16:12:44

[r26600] by bugman

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.
........

2014-11-17 13:02:58

Tree

[r26599] by bugman

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.
........

2014-11-17 13:02:58

Tree

[r26598] by bugman

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

2014-11-17 11:17:22

Tree

[r26597] by bugman

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.

2014-11-17 11:04:25

Tree

[r26596] by bugman

Removed an accidentally committed debugging printout.

2014-11-17 10:57:19

Tree

[r26595] by bugman

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.

2014-11-17 10:56:50

Tree

[r26594] by bugman

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

........
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.
........

2014-11-17 10:12:44

Tree

[r26593] by bugman

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

........
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.
........

2014-11-17 10:12:42

Tree

[r26592] by bugman

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.

2014-11-17 10:12:16

Tree

relax SVN archive

Molecular dynamics by NMR data analysis

SVN archive Commit Log