DeepRank / pdb2sql

Fast and versatile biomolecular structure PDB file parser using SQL queries
https://pdb2sql.readthedocs.io
Apache License 2.0
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pdb2sql.transform.rot_mat does not allow to set center #87

Open LilySnow opened 1 year ago

LilySnow commented 1 year ago

Sometimes we need to set rotation center that is other than the geometric center of the whole protein.

This could be fixed by changing this line of pdb2sql.transform.rot_mat():

xyz = rotate(xyz, mat)

to

xyz = rotate(xyz, mat, center)

as rotate() supports setting center