o RÅ€g—ã@s6dZddlZddlmZddlmZGdd„dƒZdS)zSuperimpose two structures.éN)Ú PDBException)ÚSVDSuperimposerc@s(eZdZdZdd„Zdd„Zdd„ZdS) Ú SuperimposerzERotate/translate one set of atoms on top of another to minimize RMSD.cCsd|_d|_dS)zInitialize the class.N)ÚrotranÚrms)Úself©rúH/var/www/html/myenv/lib/python3.10/site-packages/Bio/PDB/Superimposer.pyÚ__init__s zSuperimposer.__init__cCsœt|ƒt|ƒks tdƒ‚t|ƒ}t |df¡}t |df¡}t|ƒD]}|| ¡||<|| ¡||<q"tƒ}| ||¡| ¡|  ¡|_ |  ¡|_ dS)aPPrepare translation/rotation to minimize RMSD between atoms. Put (translate/rotate) the atoms in fixed on the atoms in moving, in such a way that the RMSD is minimized. :param fixed: list of (fixed) atoms :param moving: list of (moving) atoms :type fixed,moving: [L{Atom}, L{Atom},...] z*Fixed and moving atom lists differ in sizeéN) ÚlenrÚnpÚzerosÚrangeÚ get_coordrÚsetÚrunÚget_rmsrÚ get_rotranr)rÚfixedÚmovingÚlengthÚ fixed_coordÚ moving_coordÚiÚsuprrr Ú set_atomss    zSuperimposer.set_atomscCsJ|jdur tdƒ‚|j\}}| d¡}| d¡}|D]}| ||¡qdS)z!Rotate/translate a list of atoms.Nz)No transformation has been calculated yetÚf)rrÚastypeÚ transform)rÚ atom_listÚrotÚtranÚatomrrr Úapply0s    ÿzSuperimposer.applyN)Ú__name__Ú __module__Ú __qualname__Ú__doc__r rr$rrrr rs  r)r(Únumpyr ÚBio.PDB.PDBExceptionsrÚBio.SVDSuperimposerrrrrrr Ús