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Molecular dynamics by NMR data analysis

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Commit [r24017] Maximize Restore History

Speed up for the frame order analyses when only one domain is aligned.

When only one domain is aligned, the reverse Ln3+ to spin vectors for the PCS are no longer
calculated. For most analyses, this should significantly reduce the number of mathematical
operations required for the quasi-random Sobol' point numerical integration.

Authored by: bugman 2014-06-17

Browse code at this revision

Parent: [r24016]

Child: [r24018]

changed	/branches/frame_order_cleanup/lib/frame_order/double_rotor.py
changed	/branches/frame_order_cleanup/lib/frame_order/matrix_ops.py
changed	/branches/frame_order_cleanup/lib/frame_order/rotor.py
changed	/branches/frame_order_cleanup/target_functions/frame_order.py

relax SVN archive

Molecular dynamics by NMR data analysis

Commit [r24017] Maximize Restore History

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

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

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

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