fQCP

Quaternion Characteristic Polynomial (QCP) is a method to calculate RMSD and rotation matrix for superpositioning.

This is a Fortran version of QCP translated from C.
The original code (QCProt 1.4; 2012, October 10) was written by Douglas L. Theobald and Pu Liu, and distirubuted under a BSD open source license at http://theobald.brandeis.edu/qcp .

In this package, a Python module is also provided through f2py.

Following is the original notice for the original code written in C by Theobald and Liu, distributed at http://theobald.brandeis.edu/qcp

If you use this QCP rotation calculation method in a publication, please reference:

 Douglas L. Theobald (2005)
 "Rapid calculation of RMSD using a quaternion-based characteristic
 polynomial."
 Acta Crystallographica A 61(4):478-480.

 Pu Liu, Dmitris K. Agrafiotis, and Douglas L. Theobald (2010)
 "Fast determination of the optimal rotational matrix for weighted 
 superpositions."
 Journal of Computational Chemistry 31(7):1561-1563

Copyright (c) 2009-2012, Pu Liu and Douglas L. Theobald All rights reserved.

License and Copyright

Both this package and the original code are distributed under a BSD license.
See https://github.com/naotohori/fQCP/blob/master/LICENSE

Copyright (c) 2009-2012, Pu Liu and Douglas L. Theobald (The original code in c)
Copyright (c) 2016, Naoto Hori (This package)