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Molecular dynamics by NMR data analysis

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Commit [r23683] Maximize Restore History

Converted the 'free rotor' frame order model to the new axis_alpha parameter system.

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. The alpha parameter defines the rotor axis angle from the xy-plane.

Authored by: bugman 2014-06-06

Browse code at this revision

Parent: [r23682]

Child: [r23684]

changed	/branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
changed	/branches/frame_order_cleanup/specific_analyses/frame_order/parameters.py
changed	/branches/frame_order_cleanup/specific_analyses/frame_order/uf.py
changed	/branches/frame_order_cleanup/target_functions/frame_order.py

relax SVN archive

Molecular dynamics by NMR data analysis

Commit [r23683] Maximize Restore History

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/branches/frame_order_cleanup/specific_analyses/frame_order/parameters.py Diff Switch to side-by-side view

/branches/frame_order_cleanup/specific_analyses/frame_order/uf.py Diff Switch to side-by-side view

/branches/frame_order_cleanup/target_functions/frame_order.py Diff Switch to side-by-side view