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Molecular dynamics by NMR data analysis

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Commit [r14958] Maximize Restore History

Eliminated one of the eigenframe parameters from the rotor frame order model.

In the rotor frame order model, the x and y axes of the eigenframe of the motion are not defined.
Therefore the 3 eigenframe Euler angles have been replaced by 2 spherical angles defining the
rotation axis. This removes a lot of optimisation issues with this model.

Authored by: bugman 2011-11-02

Browse code at this revision

Parent: [r14957]

Child: [r14959]

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changed	/1.3/maths_fns/frame_order.py
changed	/1.3/maths_fns/frame_order_matrix_ops.py
changed	/1.3/specific_fns/frame_order.py
changed	/1.3/test_suite/shared_data/frame_order/rotor/cone.pdb
changed	/1.3/test_suite/shared_data/frame_order/rotor/frame_order.bz2
changed	/1.3/test_suite/shared_data/frame_order/rotor/frame_order.log.bz2
changed	/1.3/test_suite/shared_data/frame_order/rotor2/ave_pos.pdb
changed	/1.3/test_suite/shared_data/frame_order/rotor2/back_calc.bz2
changed	/1.3/test_suite/shared_data/frame_order/rotor2/cone.pdb
changed	/1.3/test_suite/shared_data/frame_order/rotor2/distribution.pdb.gz
changed	/1.3/test_suite/shared_data/frame_order/rotor2/frame_order.bz2
changed	/1.3/test_suite/shared_data/frame_order/rotor2/frame_order.log.bz2
changed	/1.3/test_suite/shared_data/frame_order/rotor2/frame_order.py
changed	/1.3/test_suite/shared_data/frame_order/rotor2/generate_distribution.log
changed	/1.3/test_suite/shared_data/frame_order/rotor2/generate_distribution.py
changed	/1.3/test_suite/shared_data/frame_order/rotor2/pcs_dy.txt
changed	/1.3/test_suite/shared_data/frame_order/rotor2/pcs_er.txt
changed	/1.3/test_suite/shared_data/frame_order/rotor2/pcs_tb.txt
changed	/1.3/test_suite/shared_data/frame_order/rotor2/pcs_tm.txt
changed	/1.3/test_suite/shared_data/frame_order/rotor2/rdc_dy.txt
changed	/1.3/test_suite/shared_data/frame_order/rotor2/rdc_er.txt
changed	/1.3/test_suite/shared_data/frame_order/rotor2/rdc_tb.txt
changed	/1.3/test_suite/shared_data/frame_order/rotor2/rdc_tm.txt
changed	/1.3/test_suite/shared_data/frame_order/rotor2/tensor_fit.log.bz2
changed	/1.3/test_suite/shared_data/frame_order/rotor2/tensor_fit.py