relax SVN archive

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.
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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.

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.

Fix for a missing import in the isotropic cone CaM test data frame_order.py scripts.

Updated the parameters in all of the frame_order.py scripts for the CaM test data.

The parameters are now specified at the top of the script as variables. All scripts now handle the
change to the translation + CoM rotation for the average domain position rather than having a pure
rotation about a fixed pivot, which is no longer supported.