relax SVN archive

Skippping of intensity calculation, if the intensity pipe does not exists.

Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data.

Modified the PCS content testing base system.

The paramagnetic centre is now shifted to the origin, as this is the real centre of the PCS physics.

Merged revisions 26137 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r26137 | bugman | 2014-10-02 15:30:58 +0200 (Thu, 02 Oct 2014) | 7 lines

Expanded the structure.com user function to accept the atom_id argument.

This allows the centre of mass (CoM) calculation to be restricted to a certain subset of atoms. The
backend already had support for this feature, but now it is exposed in the frontend. The user
function docstring has been slightly modified as well.
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Merged revisions 26135-26136 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r26135 | tlinnet | 2014-10-02 14:08:37 +0200 (Thu, 02 Oct 2014) | 3 lines

Implemented writing out intensity and error correlations plot.

Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data.
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r26136 | tlinnet | 2014-10-02 14:08:41 +0200 (Thu, 02 Oct 2014) | 3 lines

Implemented writing out of intensity statistics.

Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data.
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Created a directory and base PDB system for testing out the PCS information content.

The base PDB system consists of Ad Bax's CaM domain structures superimposed onto the open CaM
structure, the N-domain CoM shifted to the origin, and the C-domain CoM shifted to the z-axis.

Expanded the structure.com user function to accept the atom_id argument.

This allows the centre of mass (CoM) calculation to be restricted to a certain subset of atoms. The
backend already had support for this feature, but now it is exposed in the frontend. The user
function docstring has been slightly modified as well.

Implemented writing out of intensity statistics.

Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data.

Implemented writing out intensity and error correlations plot.

Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data.

Merged revisions 26130 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r26130 | bugman | 2014-10-02 09:10:31 +0200 (Thu, 02 Oct 2014) | 6 lines

Added data checks and printouts to the structure.align user function.

The data checks are to prevent the user from attempting an alignment with differently named
molecules, as this will not work.
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Merged revisions 26128-26129 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r26128 | tlinnet | 2014-10-01 20:42:05 +0200 (Wed, 01 Oct 2014) | 5 lines

Print out of the number of all R2eff points, if they are different between analysis.

This can become an issue if a single intensity point has slipped into noise, due to low quality of spectrum reconstruction.

Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data.
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r26129 | tlinnet | 2014-10-01 20:42:22 +0200 (Wed, 01 Oct 2014) | 3 lines

Implemented statistics for R2eff values.

Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data.
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