relax SVN archive

Increased the precision of all of the CaM frame order system tests by 40 times.

The number of Sobol' integration points have been significantly increased while only increasing the
frame order system test timings by ~10%. This allows for checking for chi-squared values at the
minima much closer to zero, and is much better for demonstrating bugs.

Expanded the capabilities of the pymol.frame_order user function.

The isotropic and pseudo-elliptic cones are now represented as they used to be under the
pymol.cone_pdb user function. To avoid code duplication, the new represent_cone_axis(),
represent_cone_object() and represent_rotor_object() functions have been created to send the
commands into PyMOL.

Removal of the docstring text wrapping in the lib.io module.

Merged revisions 23629 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r23629 | bugman | 2014-06-04 10:30:42 +0200 (Wed, 04 Jun 2014) | 6 lines

The lib.io.open_write_file() function now automatically determines the compression type.

This is used by many user functions which create files. The end result for a user is that if they
supply a '.gz' or '.bz2' file extension, a gzipped or bzipped file will be produced.
........

The lib.io.open_write_file() function now automatically determines the compression type.

This is used by many user functions which create files. The end result for a user is that if they
supply a '.gz' or '.bz2' file extension, a gzipped or bzipped file will be produced.

Merged revisions 23623 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r23623 | bugman | 2014-06-03 16:30:06 +0200 (Tue, 03 Jun 2014) | 7 lines

Fix for the relax start up detection of missing Python packages.

The dep_check module is now imported first, as it used to be. This is required to check if all
required modules are installed and to present understandable messages to the user rather than
cryptic ImportError messages with tracebacks.
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Updated the frame_order.py optimisation script for the small angle CaM rotor frame order test data.

This now has the correct rotor torsion angle of 1 degree, and the spherical coordinates are now
converted to the axis alpha parameter.

Increased the number of integration points from 50 or 100 to 5000.

This is for all CaM frame_order.py test data optimisation scripts. The higher number of points are
essential for optimising the frame order models and hence for checking the relax implementation.

Changed the creation of Sobol' points for numerical integration in the frame order target functions.

The points are now all created at once using the i4_sobol_generate() rather than i4_sobol() function
from the extern.sobol.sobol_lib module.

The frame_order.num_int_pts user function now throws a RelaxWarning if not enough points are used.