/*******************************************************************************
 *  -/_|:|_|_\- 
 *
 *  File:           qcprot.hpp
 *
 *  Function:       Rapid calculation of the least-squares rotation using a 
 *                  quaternion-based characteristic polynomial and 
 *                  a cofactor matrix
 *
 *  Author(s):      Douglas L. Theobald
 *                  Department of Biochemistry
 *                  MS 009
 *                  Brandeis University
 *                  415 South St
 *                  Waltham, MA  02453
 *                  USA
 *
 *                  dtheobald@brandeis.edu
 *                  
 *                  Pu Liu
 *                  Johnson & Johnson Pharmaceutical Research and Development, L.L.C.
 *                  665 Stockton Drive
 *                  Exton, PA  19341
 *                  USA
 *
 *                  pliu24@its.jnj.com
 *
 *  Modified by PM Larsen for use in Polyhedral Template Matching 
 *
 *    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 (2009)
 *      "Fast determination of the optimal rotational matrix for macromolecular 
 *      superpositions."
 *      in press, Journal of Computational Chemistry 
 *
 *
 *  Copyright (c) 2009-2012, Pu Liu and Douglas L. Theobald
 *  All rights reserved.
 *
 *  Redistribution and use in source and binary forms, with or without modification, are permitted 
 *  provided that the following conditions are met:
 *
 *  * Redistributions of source code must retain the above copyright notice, this list of 
 *    conditions and the following disclaimer.
 *  * Redistributions in binary form must reproduce the above copyright notice, this list 
 *    of conditions and the following disclaimer in the documentation and/or other materials 
 *    provided with the distribution.
 *  * Neither the name of the <ORGANIZATION> nor the names of its contributors may be used to 
 *    endorse or promote products derived from this software without specific prior written 
 *    permission.
 *
 *  THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
 *  "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
 *  LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A
 *  PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
 *  HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
 *  SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
 *  LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
 *  DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
 *  THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
 *  (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
 *  OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 
 *
 *  Source:         started anew.
 *
 *  Change History:
 *    2009/04/13      Started source
 *  
 ******************************************************************************/

#ifndef QCPROT_HPP
#define QCPROT_HPP

#include <stdint.h>
int FastCalcRMSDAndRotation(double *q, double *A, double *rmsd, double E0, int len, double minScore, double* rot);
void InnerProduct(double *A, int num, const double (*coords1)[3], double (*coords2)[3], int8_t* permutation);

#endif

