B ‰°b›ã@s6dZddlZddlmZddlmZGdd„dƒZdS)zSuperimpose two structures.éN)ÚSVDSuperimposer)Ú PDBExceptionc@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©rú3lib/python3.7/site-packages/Bio/PDB/Superimposer.pyÚ__init__szSuperimposer.__init__cCs¢t|ƒt|ƒkstdƒ‚t|ƒ}t |df¡}t |df¡}x2td|ƒD]$}|| ¡||<|| ¡||<qHWtƒ}| ||¡| ¡|  ¡|_ |  ¡|_ 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 sizeérN) ÚlenrÚnumpyZzerosÚrangeZ get_coordrÚsetÚrunZget_rmsrZ get_rotranr)rZfixedZmovingÚlengthZ fixed_coordZ moving_coordÚiZsuprrr Ú set_atomss   zSuperimposer.set_atomscCsN|jdkrtdƒ‚|j\}}| d¡}| d¡}x|D]}| ||¡q6WdS)z!Rotate/translate a list of atoms.Nz)No transformation has been calculated yetÚf)rrZastypeZ transform)rZ atom_listZrotZtranZatomrrr Úapply1s     zSuperimposer.applyN)Ú__name__Ú __module__Ú __qualname__Ú__doc__r rrrrrr rsr)rr ZBio.SVDSuperimposerrZBio.PDB.PDBExceptionsrrrrrr Ús