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Molecular dynamics by NMR data analysis

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Commit [r27298] Maximize Restore History

Reintroduced the CONECT PDB records into the artificial diffusion tensor test suite data.

The uniform vector distributions have overlapping vectors. This causes the internal structural
object atom connection determining algorithm to fail, as this is distance-based rather than using
the PDB amino acid definitions for now.

Authored by: bugman 2015-01-26

Browse code at this revision

Parent: [r27297]

Child: [r27299]

changed	/trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/uniform.pdb
changed	/trunk/test_suite/shared_data/diffusion_tensor/generate_data.py
changed	/trunk/test_suite/shared_data/diffusion_tensor/sphere/uniform.pdb
changed	/trunk/test_suite/shared_data/diffusion_tensor/spheroid/uniform.pdb

relax SVN archive

Molecular dynamics by NMR data analysis

Commit [r27298] Maximize Restore History

/trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/uniform.pdb Diff Switch to side-by-side view

/trunk/test_suite/shared_data/diffusion_tensor/generate_data.py Diff Switch to side-by-side view

/trunk/test_suite/shared_data/diffusion_tensor/sphere/uniform.pdb Diff Switch to side-by-side view

/trunk/test_suite/shared_data/diffusion_tensor/spheroid/uniform.pdb Diff Switch to side-by-side view