SO3quad.h

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/*-------------------------------------------------------------------
Copyright 2011 Ravishankar Sundararaman

This file is part of JDFTx.

JDFTx 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, either version 3 of the License, or
(at your option) any later version.

JDFTx 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 General Public License for more details.

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

#ifndef JDFTX_FLUID_SO3QUAD_H
#define JDFTX_FLUID_SO3QUAD_H


#include <fluid/S2quad.h>
struct Molecule;

class SO3quad
{
public:
        SO3quad(const S2quad&, const Molecule& molecule);
        
        SO3quad(S2quadType type, const Molecule& molecule, unsigned nBeta=0, unsigned nAlpha=0, unsigned nGamma=0);
        
        void print(); 
        int nOrientations() const; 
        vector3<> euler(int iOrientation) const; 
        double weight(int iOrientation) const; 

private:
        int nS1byZn; 
        int nS1; 
        std::vector<vector3<> > eulerS2; 
        std::vector<double> weightS2; 
        void setup(const S2quad&, const Molecule& molecule); 
};

#endif // JDFTX_FLUID_SO3QUAD_H