relax SVN archive

svn+ssh://bugman@.../svn/relax/branches/double_rotor

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r22511 | bugman | 2014-03-19 10:45:46 +0100 (Wed, 19 Mar 2014) | 6 lines

The AXIS_ALPHA parameter is now initialised in the CaM frame order system test base script.

The base script was broken a while back (r22192) due to AXIS_ALPHA not being defined but being
checked for.
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r22514 | bugman | 2014-03-21 09:17:23 +0100 (Fri, 21 Mar 2014) | 5 lines

Improvements for the centre of mass calculation for the frame order model optimisation.

This is now only calculated for the rotor models. The CoM is also printed out for better user feedback.
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r22515 | bugman | 2014-03-21 09:39:33 +0100 (Fri, 21 Mar 2014) | 7 lines

The CaM frame order system tests for the rotor models are converted to the new axis_alpha parameter.

The axis_theta and axis_phi spherical coordinates are converted to the new reduced parameter set
defined by a random point in space (the CoM of all atoms), the pivot point, and a single angle
alpha.
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r22522 | bugman | 2014-03-24 17:15:10 +0100 (Mon, 24 Mar 2014) | 5 lines

The CaM frame order system test base script is now using lib.geometry.vectors.vector_angle().

This is for correctly calculating the alpha axis angle for the rotor models.
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r22523 | bugman | 2014-03-25 08:51:56 +0100 (Tue, 25 Mar 2014) | 7 lines

Fixes for the rotor axis alpha angle conversion in the CaM frame order system test base script.

The pivot point is not the point on the rotor axis closest to the reference point (the CoM).
Therefore the closest point is now calculated from the pivot point on the axis and the axis vector.
This closest point is needed for defining the new minimal parameter set for the rotor models.
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r22524 | bugman | 2014-03-25 10:00:04 +0100 (Tue, 25 Mar 2014) | 6 lines

Changes for the convert_rotor() method of the CaM frame order system test base script.

The method now sets the alpha angle rather than returning it. The method now also resets the pivot
point to the point on the rotation axis closest to the CoM.
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r22525 | bugman | 2014-03-25 10:08:00 +0100 (Tue, 25 Mar 2014) | 6 lines

Fixes for the rotor axis reconstruction in the func_rotor_qrint() frame order target function.

This is for the rotor model. The axis alpha angle is now correctly converted into the rotor axis
using the CoM and pivot point.
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r22526 | bugman | 2014-03-25 10:26:03 +0100 (Tue, 25 Mar 2014) | 5 lines

Optimisation is now turned on for the Frame_order.test_cam_rotor2 system test.

This is to reveal deficiencies in the handling of the new axis alpha parameter.
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r22527 | bugman | 2014-03-25 10:37:49 +0100 (Tue, 25 Mar 2014) | 5 lines

The frame order optimisation results unpacking function now supports the axis alpha parameter.

This is in the function specific_analyses.frame_order.optimisation.unpack_opt_results().
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r22528 | bugman | 2014-03-25 11:33:22 +0100 (Tue, 25 Mar 2014) | 6 lines

Updated the chi2 value check in some of the CaM frame order system tests for the rotor model.

The chi2 value is slightly different due to truncation and conversion artifacts of the parameter set
reduction.
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r22529 | bugman | 2014-03-25 17:36:10 +0100 (Tue, 25 Mar 2014) | 6 lines

Shifted all of the code for calculating the frame order rotor axis into lib.frame_order.rotor_axis.

The new frame_order.rotor_axis module consists of three function for creating a unit vector or the
rotor axis using either the axis alpha angle, the two spherical angles or the three Euler angles.
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r22612 | bugman | 2014-03-31 08:36:59 +0200 (Mon, 31 Mar 2014) | 3 lines

Import fix.
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r22614 | bugman | 2014-03-31 10:07:25 +0200 (Mon, 31 Mar 2014) | 5 lines

Renamed the specific_analyses.frame_order.user_functions module to uf.

This is to match the changes in trunk.
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r22615 | bugman | 2014-03-31 10:52:12 +0200 (Mon, 31 Mar 2014) | 9 lines

Reverted r22192 as the parameter conversion is now performed by the base script.

This is only for the rotor CaM frame order system test script. The changes to the base script have
already been rewritten.

The command used was:
svn merge -r22192:22191 test_suite/system_tests/scripts/frame_order/cam/rotor.py
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r22616 | bugman | 2014-03-31 15:53:03 +0200 (Mon, 31 Mar 2014) | 5 lines

Fix for the optimised chi-squared value check in the Frame_order.test_cam_rotor system test.

The reduced parameter set results in a slightly different chi2 value.
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r22617 | bugman | 2014-03-31 16:23:19 +0200 (Mon, 31 Mar 2014) | 3 lines

Shifted the frame order average domain position info check from the 'optimisation' to 'checks' module.
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r22622 | bugman | 2014-04-03 13:26:47 +0200 (Thu, 03 Apr 2014) | 7 lines

Fix for the CaM frame order system tests.

The axis alpha angle and pivot shifting to the closest point to the CoM in the base system test
script now only happens for the 'rotor' and 'free rotor' models. This allows the tests for the
isotropic cone models to pass again.
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r22623 | bugman | 2014-04-03 18:24:17 +0200 (Thu, 03 Apr 2014) | 3 lines

Fixed a missing import.
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r22624 | bugman | 2014-04-03 18:30:35 +0200 (Thu, 03 Apr 2014) | 5 lines

Fixes for all of the CaM frame order optimisation scripts in the test data directories.

The frame_order.average_position user function is now essential.
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r22625 | bugman | 2014-04-03 19:13:43 +0200 (Thu, 03 Apr 2014) | 5 lines

The centre of mass printout in the frame order target function setup now uses the verbosity argument.

This means that the printout is not shown for the Monte Carlo simulation optimisation.
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