src/openbabel/vector3.hpp

/**********************************************************************
vector3.h - Handle 3D coordinates.
 
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison
 
This file is part of the Open Babel project.
For more information, see <http://openbabel.sourceforge.net/>
 
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

#if HAVE_IOSTREAM
#include <iostream>
#elif HAVE_IOSTREAM_H
#include <iostream.h>
#endif

#if HAVE_FSTREAM
#include <fstream>
#elif HAVE_FSTREAM_H
#include <fstream.h>
#endif

#include <math.h>
#include "obutil.hpp"

#ifndef PI
#define PI 3.1415926535897932384626433
#endif

#ifndef RAD_TO_DEG
#define RAD_TO_DEG 180.0/PI
#endif

#ifndef DEG_TO_RAD
#define DEG_TO_RAD PI/180.0
#endif

namespace OpenBabel
{

class matrix3x3;

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

public :
    //! Constructor
    vector3 (const double x=0.0, const double y=0.0, const double z=0.0)
    {
        _vx = x;
        _vy = y;
        _vz = z;
    };
    //! Copy Constructor
    vector3 (const vector3& v)
    {
        _vx = v._vx;
        _vy = v._vy;
        _vz = v._vz;
    };

    //! set x,y and z-component of a vector
    void Set(const double x, const double y, const double z)
    {
        _vx = x ;
        _vy = y ;
        _vz = z ;
    };
    //! set x,y and z-component of a vector from c[0]..c[2]
    void Set(const double *c)
    {
        _vx = c[0];
        _vy = c[1];
        _vz = c[2];
    }
    //! access function to get the x-coordinate of the vector
    void SetX(const double x)
    {
        _vx = x;
    };
    //! access function to get the y-coordinate of the vector
    void SetY(const double y)
    {
        _vy = y;
    };
    //! access function to get the z-coordinate of the vector
    void SetZ(const double z)
    {
        _vz = z;
    };
    //! set c[0]..c[2] to the components of the vector
    void Get(double *c)
    {
        c[0]=_vx;
        c[1]=_vy;
        c[2]=_vz;
    };
    //! access function
    double& operator[] ( unsigned int i);

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

    //! prints a representation of the vector as a row vector of the form "<0.1,1,2>"
    friend OBAPI std::ostream& operator<< ( std::ostream&, const vector3& ) ;

    //  Comparison
    friend OBAPI int operator== ( const vector3&, const vector3& ) ;
    friend OBAPI int operator!= ( const vector3&, const vector3& ) ;

    //  Sum, Difference, Scalar Product
    //! vector addition
    friend OBAPI vector3 operator+ ( const vector3& v1, const vector3& v2)
    {
        return vector3(v1._vx+v2._vx, v1._vy+v2._vy, v1._vz+v2._vz);
    };
    //! vector subtraction
    friend OBAPI vector3 operator- ( const vector3& v1, const vector3& v2)
    {
        return vector3(v1._vx-v2._vx, v1._vy-v2._vy, v1._vz-v2._vz);
    };
    //! unary minus
    friend OBAPI vector3 operator- ( const vector3& v)
    {
        return vector3(-v._vx, -v._vy, -v._vz);
    };
    //! multiplication with a scalar
    friend OBAPI vector3 operator* ( const double& c, const vector3& v)
    {
        return vector3( c*v._vx, c*v._vy, c*v._vz);
    };
    //! multiplication with a scalar
    friend OBAPI vector3 operator* ( const vector3& v, const double& c)
    {
        return vector3( c*v._vx, c*v._vy, c*v._vz);
    };
    //! division by a scalar
    friend OBAPI vector3 operator/ ( const vector3& v, const double& c)
    {
        return vector3( v._vx/c, v._vy/c, v._vz/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);

    //! multiplication of matrix and vector
    friend OBAPI vector3 operator *(const matrix3x3 &m,const vector3 &v);

    //  Immediate Sum, Difference, Scalar Product
    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)
    {
        _vx /= c;
        _vy /= c;
        _vz /= c;
        return *this;
    };
    //! multiplication of matrix and vector
    vector3& operator*= ( const matrix3x3 &);

    //! create a random unit vector
    void randomUnitVector(OBRandom *oeRand= 0L);

    //  Member Functions

    //! dot product of two vectors
    friend OBAPI double dot ( const vector3&, const vector3& ) ;

    //! cross product of two vectors
    friend OBAPI vector3 cross ( const vector3&, const vector3& ) ;

    //! calculate angle between vectors
    friend OBAPI double vectorAngle ( const vector3& v1, const vector3& v2 );

    //! calculate the torsion angle between vectors
    friend OBAPI double CalcTorsionAngle(const vector3 &a, const vector3 &b,
                                   const vector3 &c, const vector3 &d);

    //! scales a vector to give it length one.
    vector3& normalize () ;

    //! vector length
    double length () const
    {
        return sqrt(_vx*_vx + _vy*_vy + _vz*_vz);
    };
    //! vector length squared
    double length_2 () const
    {
        return _vx*_vx + _vy*_vy + _vz*_vz;
    };
    //! access function to get the x-coordinate of the vector
    double x () const
    {
        return _vx ;
    } ;
    //! access function to get the y-coordinate of the vector
    double y () const
    {
        return _vy ;
    } ;
    //! access function to get the z-coordinate of the vector
    double z () const
    {
        return _vz ;
    } ;

    //! square to the distance between *this and vv
    /*! equivalent to length_2(*this-vv)
     */
    inline double distSq(const vector3 &vv) const
    {
        return( (_vx - vv.x() )*(_vx - vv.x() ) +
                (_vy - vv.y() )*(_vy - vv.y() ) +
                (_vz - vv.z() )*(_vz - vv.z() ) );
    }

    //! creates a vector of length one, orthogonal to *this.
    void createOrthoVector(vector3 &v) const;

} ;

//! \brief Calculate the distance of point a to the plane determined by b,c,d
OBAPI double Point2Plane(vector3 a, vector3 b, vector3 c, vector3 d);

//  The global constant vector3s
extern OBAPI const vector3 VZero;
extern OBAPI const vector3 VX;
extern OBAPI const vector3 VY;
extern OBAPI const vector3 VZ;

OBAPI vector3 center_coords(double*,int);
}

#endif // OB_VECTOR_H

//! \file
//! \brief Handle 3D coordinates.
Revision:	741
Committed:	Wed Nov 16 19:42:11 2005 UTC (19 years, 11 months ago) by tim
File size:	7704 byte(s)
Log Message:	adding openbabel
#	User	Rev	Content
1	tim	741	/**********************************************************************
2			vector3.h - Handle 3D coordinates.
3
4			Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
5			Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison
6
7			This file is part of the Open Babel project.
8			For more information, see <http://openbabel.sourceforge.net/>
9
10			This program is free software; you can redistribute it and/or modify
11			it under the terms of the GNU General Public License as published by
12			the Free Software Foundation version 2 of the License.
13
14			This program is distributed in the hope that it will be useful,
15			but WITHOUT ANY WARRANTY; without even the implied warranty of
16			MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17			GNU General Public License for more details.
18			***********************************************************************/
19
20			#ifndef OB_VECTOR_H
21			#define OB_VECTOR_H
22
23			#if HAVE_IOSTREAM
24			#include <iostream>
25			#elif HAVE_IOSTREAM_H
26			#include <iostream.h>
27			#endif
28
29			#if HAVE_FSTREAM
30			#include <fstream>
31			#elif HAVE_FSTREAM_H
32			#include <fstream.h>
33			#endif
34
35			#include <math.h>
36			#include "obutil.hpp"
37
38			#ifndef PI
39			#define PI 3.1415926535897932384626433
40			#endif
41
42			#ifndef RAD_TO_DEG
43			#define RAD_TO_DEG 180.0/PI
44			#endif
45
46			#ifndef DEG_TO_RAD
47			#define DEG_TO_RAD PI/180.0
48			#endif
49
50			namespace OpenBabel
51			{
52
53			class matrix3x3;
54
55			// class introduction in vector3.cpp
56			class OBAPI vector3
57			{
58			private :
59			double _vx, _vy, _vz ;
60
61			public :
62			//! Constructor
63			vector3 (const double x=0.0, const double y=0.0, const double z=0.0)
64			{
65			_vx = x;
66			_vy = y;
67			_vz = z;
68			};
69			//! Copy Constructor
70			vector3 (const vector3& v)
71			{
72			_vx = v._vx;
73			_vy = v._vy;
74			_vz = v._vz;
75			};
76
77			//! set x,y and z-component of a vector
78			void Set(const double x, const double y, const double z)
79			{
80			_vx = x ;
81			_vy = y ;
82			_vz = z ;
83			};
84			//! set x,y and z-component of a vector from c[0]..c[2]
85			void Set(const double *c)
86			{
87			_vx = c[0];
88			_vy = c[1];
89			_vz = c[2];
90			}
91			//! access function to get the x-coordinate of the vector
92			void SetX(const double x)
93			{
94			_vx = x;
95			};
96			//! access function to get the y-coordinate of the vector
97			void SetY(const double y)
98			{
99			_vy = y;
100			};
101			//! access function to get the z-coordinate of the vector
102			void SetZ(const double z)
103			{
104			_vz = z;
105			};
106			//! set c[0]..c[2] to the components of the vector
107			void Get(double *c)
108			{
109			c[0]=_vx;
110			c[1]=_vy;
111			c[2]=_vz;
112			};
113			//! access function
114			double& operator[] ( unsigned int i);
115
116			//! assignment
117			vector3& operator= ( const vector3& v)
118			{
119			_vx = v._vx;
120			_vy = v._vy;
121			_vz = v._vz;
122			return *this;
123			};
124
125			//! prints a representation of the vector as a row vector of the form "<0.1,1,2>"
126			friend OBAPI std::ostream& operator<< ( std::ostream&, const vector3& ) ;
127
128			// Comparison
129			friend OBAPI int operator== ( const vector3&, const vector3& ) ;
130			friend OBAPI int operator!= ( const vector3&, const vector3& ) ;
131
132			// Sum, Difference, Scalar Product
133			//! vector addition
134			friend OBAPI vector3 operator+ ( const vector3& v1, const vector3& v2)
135			{
136			return vector3(v1._vx+v2._vx, v1._vy+v2._vy, v1._vz+v2._vz);
137			};
138			//! vector subtraction
139			friend OBAPI vector3 operator- ( const vector3& v1, const vector3& v2)
140			{
141			return vector3(v1._vx-v2._vx, v1._vy-v2._vy, v1._vz-v2._vz);
142			};
143			//! unary minus
144			friend OBAPI vector3 operator- ( const vector3& v)
145			{
146			return vector3(-v._vx, -v._vy, -v._vz);
147			};
148			//! multiplication with a scalar
149			friend OBAPI vector3 operator* ( const double& c, const vector3& v)
150			{
151			return vector3( cv._vx, cv._vy, c*v._vz);
152			};
153			//! multiplication with a scalar
154			friend OBAPI vector3 operator* ( const vector3& v, const double& c)
155			{
156			return vector3( cv._vx, cv._vy, c*v._vz);
157			};
158			//! division by a scalar
159			friend OBAPI vector3 operator/ ( const vector3& v, const double& c)
160			{
161			return vector3( v._vx/c, v._vy/c, v._vz/c);
162			};
163			// @removed@ misleading operation
164			// friend vector3 operator* ( const vector3 &,const vector3 &);
165
166			//vector and matrix ops
167			// @removed@ misleading operation; matrix multiplication is not commutitative
168			// friend vector3 operator *(const vector3 &v,const matrix3x3 &m);
169
170			//! multiplication of matrix and vector
171			friend OBAPI vector3 operator *(const matrix3x3 &m,const vector3 &v);
172
173			// Immediate Sum, Difference, Scalar Product
174			vector3& operator+= ( const vector3& v)
175			{
176			_vx += v._vx;
177			_vy += v._vy;
178			_vz += v._vz;
179			return *this;
180			};
181			vector3& operator-= ( const vector3& v)
182			{
183			_vx -= v._vx;
184			_vy -= v._vy;
185			_vz -= v._vz;
186			return *this;
187			};
188			vector3& operator+= ( const double* f)
189			{
190			_vx += f[0];
191			_vy += f[1];
192			_vz += f[2];
193			return *this;
194			};
195			vector3& operator-= ( const double* f)
196			{
197			_vx -= f[0];
198			_vy -= f[1];
199			_vz -= f[2];
200			return *this;
201			};
202			vector3& operator*= ( const double& c)
203			{
204			_vx *= c;
205			_vy *= c;
206			_vz *= c;
207			return *this;
208			};
209			vector3& operator/= ( const double& c)
210			{
211			_vx /= c;
212			_vy /= c;
213			_vz /= c;
214			return *this;
215			};
216			//! multiplication of matrix and vector
217			vector3& operator*= ( const matrix3x3 &);
218
219			//! create a random unit vector
220			void randomUnitVector(OBRandom *oeRand= 0L);
221
222			// Member Functions
223
224			//! dot product of two vectors
225			friend OBAPI double dot ( const vector3&, const vector3& ) ;
226
227			//! cross product of two vectors
228			friend OBAPI vector3 cross ( const vector3&, const vector3& ) ;
229
230			//! calculate angle between vectors
231			friend OBAPI double vectorAngle ( const vector3& v1, const vector3& v2 );
232
233			//! calculate the torsion angle between vectors
234			friend OBAPI double CalcTorsionAngle(const vector3 &a, const vector3 &b,
235			const vector3 &c, const vector3 &d);
236
237			//! scales a vector to give it length one.
238			vector3& normalize () ;
239
240			//! vector length
241			double length () const
242			{
243			return sqrt(_vx_vx + _vy_vy + _vz*_vz);
244			};
245			//! vector length squared
246			double length_2 () const
247			{
248			return _vx_vx + _vy_vy + _vz*_vz;
249			};
250			//! access function to get the x-coordinate of the vector
251			double x () const
252			{
253			return _vx ;
254			} ;
255			//! access function to get the y-coordinate of the vector
256			double y () const
257			{
258			return _vy ;
259			} ;
260			//! access function to get the z-coordinate of the vector
261			double z () const
262			{
263			return _vz ;
264			} ;
265
266			//! square to the distance between *this and vv
267			/! equivalent to length_2(this-vv)
268			*/
269			inline double distSq(const vector3 &vv) const
270			{
271			return( (_vx - vv.x() )*(_vx - vv.x() ) +
272			(_vy - vv.y() )*(_vy - vv.y() ) +
273			(_vz - vv.z() )*(_vz - vv.z() ) );
274			}
275
276			//! creates a vector of length one, orthogonal to *this.
277			void createOrthoVector(vector3 &v) const;
278
279			} ;
280
281			//! \brief Calculate the distance of point a to the plane determined by b,c,d
282			OBAPI double Point2Plane(vector3 a, vector3 b, vector3 c, vector3 d);
283
284			// The global constant vector3s
285			extern OBAPI const vector3 VZero;
286			extern OBAPI const vector3 VX;
287			extern OBAPI const vector3 VY;
288			extern OBAPI const vector3 VZ;
289
290			OBAPI vector3 center_coords(double*,int);
291			}
292
293			#endif // OB_VECTOR_H
294
295			//! \file
296			//! \brief Handle 3D coordinates.