matrix3.h

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

//
// matrix3.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <[e-mail]>
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit 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 Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _math_scmat_matrix3_h
#define _math_scmat_matrix3_h
#ifdef __GNUC__
#pragma interface
#endif

#include <iostream>
#include <math.h>

#include <math/scmat/vector3.h>

namespace sc {

class RefSCmatrix;

class SCMatrix3
{
  private:
    double _m[9];
  public:
    SCMatrix3() {}
    SCMatrix3(const SCMatrix3&);
#if 0
    SCMatrix3(const RefSCMatrix3&);
#endif
    SCMatrix3(double x[9]);
    SCMatrix3(const SCVector3&p1, const SCVector3&p2, const SCVector3&p3);
    ~SCMatrix3() {}
    SCMatrix3& operator=(const SCMatrix3&);
    SCMatrix3 operator*(double) const;
    SCMatrix3 operator*(const SCMatrix3&) const;
    SCVector3 operator*(const SCVector3&v) const {
        SCVector3 result;
        result._v[0] = _m[0+3*0]*v._v[0]+_m[0+3*1]*v._v[1]+_m[0+3*2]*v._v[2];
        result._v[1] = _m[1+3*0]*v._v[0]+_m[1+3*1]*v._v[1]+_m[1+3*2]*v._v[2];
        result._v[2] = _m[2+3*0]*v._v[0]+_m[2+3*1]*v._v[1]+_m[2+3*2]*v._v[2];
        return result;
      }
    SCMatrix3 operator+(const SCMatrix3&) const;
    SCMatrix3 operator-(const SCMatrix3&) const;
    double& elem(int i, int j) { return _m[i+3*j]; }
    const double& elem(int i, int j) const { return _m[i+3*j]; }
    double& elem(int i) { return _m[i]; }
    const double& elem(int i) const { return _m[i]; }
    double& operator[] (int i) { return _m[i]; }
    const double& operator[] (int i) const { return _m[i]; }
    double& operator() (int i, int j) { return _m[i+3*j]; }
    const double& operator() (int i, int j) const { return _m[i+3*j]; }
    const double* data() const { return _m; }
    void print(std::ostream& =ExEnv::out0()) const;
};
SCMatrix3 operator*(double,const SCMatrix3&);
SCMatrix3 rotation_mat(const SCVector3&, const SCVector3&, double theta);
SCMatrix3 rotation_mat(const SCVector3&, const SCVector3&);
SCMatrix3 rotation_mat(const SCVector3&, double theta);
SCMatrix3 reflection_mat(const SCVector3&);
inline int delta(int i, int j) { return i==j; }

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: