1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
|
/**********************************************************************
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (c) 2001-2002 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
#ifdef __sgi
#include <iostream.h>
#include <fstream.h>
#else
#include <iostream>
#include <fstream>
#endif
#include <math.h>
#include "obutil.h"
#ifndef PI
#define PI 3.1415926535897932384626433f
#endif
#ifndef RAD_TO_DEG
#define RAD_TO_DEG 180.0f/PI
#endif
#ifndef DEG_TO_RAD
#define DEG_TO_RAD PI/180.0f
#endif
namespace OpenBabel {
class Matrix3x3;
class Vector {
private :
float _vx, _vy, _vz ;
public :
// Constructors
//Vector () {_vx = 0.0;_vy = 0.0;_vz = 0.0;}
Vector ( const float=0.0f,const float=0.0f,const float=0.0f) ;
Vector ( const Vector& ) ;// Copy Constructor
// Destructor
virtual ~Vector () ;
// Assignment
void Set(const float x, const float y, const float z)
{_vx = x ;_vy = y ;_vz = z ;}
void Set(const float *c) {_vx = c[0];_vy = c[1];_vz = c[2];}
void SetX(const float x) {_vx = x;};
void SetY(const float y) {_vy = y;};
void SetZ(const float z) {_vz = z;};
void Get(float *c) {c[0]=_vx;c[1]=_vy;c[2]=_vz;}
Vector& operator= ( const Vector& ) ;
// Output
friend std::ostream& operator<< ( std::ostream&, const Vector& ) ;
// Comparison
friend int operator== ( const Vector&, const Vector& ) ;
friend int operator!= ( const Vector&, const Vector& ) ;
// Sum, Difference, Scalar Product
friend Vector operator+ ( const Vector&, const Vector& ) ;
friend Vector operator- ( const Vector&, const Vector& ) ;
friend Vector operator- ( const Vector& ) ;
friend Vector operator* ( const float&, const Vector& ) ;
friend Vector operator* ( const Vector&, const float& ) ;
friend Vector operator/ ( const Vector&, const float& ) ;
friend Vector operator* ( const Vector &,const Vector &);
//vector and matrix ops
friend Vector operator *(const Vector &v,const Matrix3x3 &m);
friend Vector operator *(const Matrix3x3 &m,const Vector &v);
// Immediate Sum, Difference, Scalar Product
Vector& operator+= ( const Vector& ) ;
Vector& operator-= ( const Vector& ) ;
Vector& operator*= ( const float& ) ;
Vector& operator*= ( const Matrix3x3 &);
Vector& operator/= ( const float& ) ;
Vector& operator+= ( const float* ) ;
Vector& operator-= ( const float* ) ;
// create a random unit vector in R3
void randomUnitVector(OBRandom *oeRand= NULL);
// Member Functions
// Dot Product
friend float dot ( const Vector&, const Vector& ) ;
// Cross Product
friend Vector cross ( const Vector&, const Vector& ) ;
// calculate angle between vectors
friend float VectorAngle ( const Vector& v1, const Vector& v2 );
// calculat torsion angle between vectors
friend float CalcTorsionAngle(const Vector &a, const Vector &b,
const Vector &c, const Vector &d);
// Normalization, Make it a unit Vector
Vector& normalize () ;
// Vector Length
float length () const ;
// Vector Length Squared
float length_2 () const ;
// Access Functions to get
// x-coordinate, y-coordinate or
// z-coordinate of the vector
float x () const { return _vx ; } ;
float y () const { return _vy ; } ;
float z () const { return _vz ; } ;
inline float distSq(const Vector &vv) const
{ return( (_vx - vv.x() )*(_vx - vv.x() ) +
(_vy - vv.y() )*(_vy - vv.y() ) +
(_vz - vv.z() )*(_vz - vv.z() ) );
}
// create a vector orthogonal to me
void createOrthoVector(Vector &v) const;
} ;
// The global constant Vectors
const Vector VZero ( 0.0f, 0.0f, 0.0f ) ;
const Vector VX ( 1.0f, 0.0f, 0.0f ) ;
const Vector VY ( 0.0f, 1.0f, 0.0f ) ;
const Vector VZ ( 0.0f, 0.0f, 1.0f ) ;
class Matrix3x3
{
float ele[3][3];
public:
Matrix3x3(void)
{
ele[0][0] = 0.0f; ele[0][1] = 0.0f; ele[0][2] = 0.0f;
ele[1][0] = 0.0f; ele[1][1] = 0.0f; ele[1][2] = 0.0f;
ele[2][0] = 0.0f; ele[2][1] = 0.0f; ele[2][2] = 0.0f;
}
Matrix3x3(Vector a,Vector b,Vector c)
{
ele[0][0] = a.x();ele[0][1] = a.y();ele[0][2] = a.z();
ele[1][0] = b.x();ele[1][1] = b.y();ele[1][2] = b.z();
ele[2][0] = c.x();ele[2][1] = c.y();ele[2][2] = c.z();
}
Matrix3x3(float d[3][3])
{
ele[0][0] = d[0][0];ele[0][1] = d[0][1];ele[0][2] = d[0][2];
ele[1][0] = d[1][0];ele[1][1] = d[1][1];ele[1][2] = d[1][2];
ele[2][0] = d[2][0];ele[2][1] = d[2][1];ele[2][2] = d[2][2];
}
void GetArray(float *m)
{
m[0] = ele[0][0];m[1] = ele[0][1];m[2] = ele[0][2];
m[3] = ele[1][0];m[4] = ele[1][1];m[5] = ele[1][2];
m[6] = ele[2][0];m[7] = ele[2][1];m[8] = ele[2][2];
}
Matrix3x3 invert();
void randomRotation(OBRandom &rnd);
float determinant();
float Get(int i,int j) const {return(ele[i][j]);}
void Set(int i,int j, float v) {ele[i][j]= v;}
Matrix3x3 &operator/=(const float &c);
void SetupRotMat(float,float,float);
void RotAboutAxisByAngle(const Vector &,const float);
void RotateCoords(float *,int);
void FillOrth(float,float,float,float,float,float);
friend Vector operator *(const Vector &,const Matrix3x3 &);
friend Vector operator *(const Matrix3x3 &,const Vector &);
friend std::ostream& operator<< ( std::ostream&, const Matrix3x3 & ) ;
};
Vector center_coords(float*,int);
}
#endif // OB_VECTOR_H
|
