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
#	Content
1	/**********************************************************************
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.