vector3.h

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/**********************************************************************
vector3.h - Handle 3D coordinates.

Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2006 by Geoffrey R. Hutchison
Some portions Copyright (C) 2006 by Benoit Jacob

This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>

This program 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.

This program 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.
***********************************************************************/

#ifndef OB_VECTOR_H
#define OB_VECTOR_H

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

#include <openbabel/babelconfig.h>

#ifndef RAD_TO_DEG
#define RAD_TO_DEG (180.0/M_PI)
#endif

#ifndef DEG_TO_RAD
#define DEG_TO_RAD (M_PI/180.0)
#endif

namespace OpenBabel
{

  class matrix3x3; // declared in math/matrix3x3.h

  // class introduction in vector3.cpp
  class OBAPI vector3
  {
  private :
    double _vx, _vy, _vz ;

  public :
    vector3 (const double inX=0.0, const double inY=0.0, const double inZ=0.0):
      _vx(inX), _vy(inY), _vz(inZ)
      {}
    vector3 (double inV[3]):
      _vx(inV[0]), _vy(inV[1]), _vz(inV[2])
      {}
    vector3 (const vector3& v):
      _vx(v._vx), _vy(v._vy), _vz(v._vz)
        { }

    ~vector3() { }

    typedef double* iterator;

    typedef const double* const_iterator;

    typedef std::ptrdiff_t difference_type;

    iterator begin() { return &_vx; }

    iterator end() { return &_vx + 3; }

    const_iterator begin() const { return &_vx; }

    const_iterator end() const { return &_vx + 3; }

    void Set(const double inX, const double inY, const double inZ)
    {
      _vx = inX;
      _vy = inY;
      _vz = inZ;
    }
    void Set(const double *c)
    {
      _vx = c[0];
      _vy = c[1];
      _vz = c[2];
    }
    void SetX(const double inX)
    {
      _vx = inX;
    }
    void SetY(const double inY)
    {
      _vy = inY;
    }
    void SetZ(const double inZ)
    {
      _vz = inZ;
    }
    double GetX() const
    {
      return _vx;
    }
    double GetY() const
    {
      return _vy;
    }
    double GetZ() const
    {
      return _vz;
    }
    void Get(double *c)
    {
      c[0]=_vx;
      c[1]=_vy;
      c[2]=_vz;
    }
    double operator[] ( unsigned int i) const;

    vector3& operator= ( const vector3& v)
      {
        _vx = v._vx;
        _vy = v._vy;
        _vz = v._vz;
        return *this;
      }

    const double *AsArray() const
    {
      return &_vx;
    }

    vector3& operator+= ( const vector3& v)
      {
        _vx += v._vx;
        _vy += v._vy;
        _vz += v._vz;
        return *this;
      };
    vector3& operator-= ( const vector3& v)
      {
        _vx -= v._vx;
        _vy -= v._vy;
        _vz -= v._vz;
        return *this;
      };
    vector3& operator+= ( const double* f)
      {
        _vx += f[0];
        _vy += f[1];
        _vz += f[2];
        return *this;
      };
    vector3& operator-= ( const double* f)
      {
        _vx -= f[0];
        _vy -= f[1];
        _vz -= f[2];
        return *this;
      };
    vector3& operator*= ( const double& c)
      {
        _vx *= c;
        _vy *= c;
        _vz *= c;
        return *this;
      };

    vector3& operator/= ( const double& c)
      {
        double inv = 1.0 / c;
        return( (*this) *= inv );
      };
    vector3& operator*= ( const matrix3x3 &);

    void randomUnitVector();

    //  Member Functions

    vector3& normalize () ;

    bool CanBeNormalized () const;

    inline double length_2 () const
    {
      return _vx*_vx + _vy*_vy + _vz*_vz;
    };
    double length () const
    {
      return sqrt( length_2() );
    };
    const double & x () const
    {
      return _vx ;
    } ;
    const double & y () const
    {
      return _vy ;
    } ;
    const double & z () const
    {
      return _vz ;
    } ;
    double & x ()
    {
      return _vx ;
    } ;
    double & y ()
    {
      return _vy ;
    } ;
    double & z ()
    {
      return _vz ;
    } ;

    // @{
    int operator== ( const vector3& ) const;
    int operator!= ( const vector3& other ) const
    {
      return ! ( (*this) == other );
    }
    bool IsApprox( const vector3 & other, const double & precision ) const;


    double distSq(const vector3 &vv) const
    {
      double dx = x() - vv.x();
      double dy = y() - vv.y();
      double dz = z() - vv.z();
      return( dx*dx + dy*dy + dz*dz );
    }

    bool createOrthoVector(vector3 &v) const;

  };

  OBAPI std::ostream& operator<< ( std::ostream&, const vector3& );

  //  Sum, Difference, Scalar Product
  inline OBAPI vector3 operator+ ( const vector3& v1, const vector3& v2)
  {
    return vector3(v1.x()+v2.x(), v1.y()+v2.y(), v1.z()+v2.z());
  }
  inline OBAPI vector3 operator- ( const vector3& v1, const vector3& v2)
  {
    return vector3(v1.x()-v2.x(), v1.y()-v2.y(), v1.z()-v2.z());
  }
  inline OBAPI vector3 operator- ( const vector3& v)
  {
    return vector3(-v.x(), -v.y(), -v.z());
  }
  inline OBAPI vector3 operator* ( const double& c, const vector3& v)
    {
      return vector3( c*v.x(), c*v.y(), c*v.z());
    }
  inline OBAPI vector3 operator* ( const vector3& v, const double& c)
    {
      return vector3( c*v.x(), c*v.y(), c*v.z());
    }
  inline OBAPI vector3 operator/ ( const vector3& v, const double& c)
  {
    return vector3( v.x()/c, v.y()/c, v.z()/c);
  }
  // @removed@ misleading operation
  // friend vector3 operator* ( const vector3 &,const vector3 &);

  //vector and matrix ops
  // @removed@ misleading operation; matrix multiplication is not commutitative
  //     friend vector3 operator *(const vector3 &v,const matrix3x3 &m);

  OBAPI vector3 operator *(const matrix3x3 &m, const vector3 &v);

  inline OBAPI double dot ( const vector3& v1, const vector3& v2 )
  {
    return v1.x()*v2.x() + v1.y()*v2.y() + v1.z()*v2.z() ;
  }
  OBAPI vector3 cross ( const vector3&, const vector3& );

  OBAPI double vectorAngle ( const vector3& v1, const vector3& v2 );

  OBAPI double CalcTorsionAngle(const vector3 &a, const vector3 &b,
                                        const vector3 &c, const vector3 &d);

  OBAPI double Point2PlaneSigned(vector3 a, vector3 b, vector3 c, vector3 d);
  OBAPI double Point2Plane(vector3 a, vector3 b, vector3 c, vector3 d);
  OBAPI double Point2PlaneAngle(const vector3 a, const vector3 b, const vector3 c, const vector3 d);

  OBAPI double Point2Line(const vector3& a, const vector3& b, const vector3& c);

  //  The global constant vector3 objects
  extern OBAPI const vector3 VZero;
  extern OBAPI const vector3 VX;
  extern OBAPI const vector3 VY;
  extern OBAPI const vector3 VZ;

}

#endif // OB_VECTOR_H