/*******************************************************************************
solutionInfo.cpp - Shape-it
 
Copyright 2012 by Silicos-it, a division of Imacosi BVBA
 
This file is part of Shape-it.

	Shape-it is free software: you can redistribute it and/or modify
	it under the terms of the GNU Lesser General Public License as published 
	by the Free Software Foundation, either version 3 of the License, or
	(at your option) any later version.

	Shape-it is distributed in the hope that it will be useful,
	but WITHOUT ANY WARRANTY; without even the implied warranty of
	MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
	GNU Lesser General Public License for more details.

	You should have received a copy of the GNU Lesser General Public License
	along with Shape-it.  If not, see <http://www.gnu.org/licenses/>.

Shape-it is linked against OpenBabel version 2.

	OpenBabel is free software; you can redistribute it and/or modify
	it under the terms of the GNU General Public License as published by
	the Free Software Foundation version 2 of the License.

***********************************************************************/



#include <Shape/solutionInfo.h>



SolutionInfo::SolutionInfo(void)
: refName("")
, refAtomVolume(0.0)
, refCenter(0,0,0)
, refRotation(3,3,0)
, dbName("")
, dbAtomVolume(0.0)
, dbMol()
, dbCenter(0,0,0)
, dbRotation(3,3,0)
, atomOverlap(0.0)
, score(0.0)
, rotor(4,0.0)
{
   rotor[0] = 1.0;
}


		
SolutionInfo::~SolutionInfo(void)
{
}



void
SolutionInfo::printScores(Options& uo)
{
	*(uo.scoreOutStream) << dbName
		<< "\t" << refName
		<< "\t" << std::setprecision(3) << atomOverlap / (refAtomVolume + dbAtomVolume - atomOverlap)
		<< "\t" << std::setprecision(3) << atomOverlap / (0.95*refAtomVolume + 0.05*dbAtomVolume)
		<< "\t" << std::setprecision(3) << atomOverlap / (0.05*refAtomVolume + 0.95*dbAtomVolume)
		<< "\t" << std::setprecision(5) << atomOverlap
		<< "\t" << std::setprecision(5) << refAtomVolume
		<< "\t" << std::setprecision(5) << dbAtomVolume << std::endl;
	return;
}



void
updateSolutionInfo(SolutionInfo& s, AlignmentInfo& res, double score, GaussianVolume& gv)
{
	s.dbAtomVolume = gv.overlap;
	s.dbCenter = gv.centroid;
	s.dbRotation = gv.rotation;
	s.atomOverlap = res.overlap;
	s.score = score;
	s.rotor = res.rotor;
	return;
}



void
setAllScores(SolutionInfo& res)
{
    RDKit::ROMol dbMol = *res.dbMol;
    
    dbMol.setProp(tanimoto, res.atomOverlap / (res.refAtomVolume + res.dbAtomVolume - res.atomOverlap));
    dbMol.setProp(tversky_ref, res.atomOverlap / (0.95*res.refAtomVolume + 0.05*res.dbAtomVolume));
    dbMol.setProp(tversky_db, res.atomOverlap / (0.05*res.refAtomVolume + 0.95*res.dbAtomVolume));
    
    return;
}