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/********************************************************************** |
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vector3.h - Handle 3D coordinates. |
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|
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Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. |
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Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison |
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|
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This file is part of the Open Babel project. |
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For more information, see <http://openbabel.sourceforge.net/> |
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|
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This program is free software; you can redistribute it and/or modify |
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it under the terms of the GNU General Public License as published by |
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the Free Software Foundation version 2 of the License. |
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|
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This program is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU General Public License for more details. |
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***********************************************************************/ |
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|
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#ifndef OB_VECTOR_H |
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#define OB_VECTOR_H |
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|
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#if HAVE_IOSTREAM |
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#include <iostream> |
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#elif HAVE_IOSTREAM_H |
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#include <iostream.h> |
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#endif |
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|
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#if HAVE_FSTREAM |
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#include <fstream> |
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#elif HAVE_FSTREAM_H |
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#include <fstream.h> |
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#endif |
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|
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#include <math.h> |
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#include "obutil.hpp" |
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|
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#ifndef PI |
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#define PI 3.1415926535897932384626433 |
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#endif |
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|
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#ifndef RAD_TO_DEG |
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#define RAD_TO_DEG 180.0/PI |
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#endif |
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|
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#ifndef DEG_TO_RAD |
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#define DEG_TO_RAD PI/180.0 |
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#endif |
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|
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namespace OpenBabel |
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{ |
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|
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class matrix3x3; |
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|
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// class introduction in vector3.cpp |
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class OBAPI vector3 |
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{ |
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private : |
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double _vx, _vy, _vz ; |
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|
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public : |
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//! Constructor |
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vector3 (const double x=0.0, const double y=0.0, const double z=0.0) |
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{ |
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_vx = x; |
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_vy = y; |
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_vz = z; |
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}; |
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//! Copy Constructor |
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vector3 (const vector3& v) |
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{ |
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_vx = v._vx; |
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_vy = v._vy; |
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_vz = v._vz; |
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}; |
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|
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//! set x,y and z-component of a vector |
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void Set(const double x, const double y, const double z) |
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{ |
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_vx = x ; |
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_vy = y ; |
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_vz = z ; |
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}; |
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//! set x,y and z-component of a vector from c[0]..c[2] |
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void Set(const double *c) |
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{ |
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_vx = c[0]; |
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_vy = c[1]; |
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_vz = c[2]; |
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} |
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//! access function to get the x-coordinate of the vector |
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void SetX(const double x) |
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{ |
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_vx = x; |
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}; |
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//! access function to get the y-coordinate of the vector |
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void SetY(const double y) |
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{ |
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_vy = y; |
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}; |
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//! access function to get the z-coordinate of the vector |
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void SetZ(const double z) |
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{ |
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_vz = z; |
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}; |
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//! set c[0]..c[2] to the components of the vector |
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void Get(double *c) |
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{ |
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c[0]=_vx; |
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c[1]=_vy; |
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c[2]=_vz; |
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}; |
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//! access function |
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double& operator[] ( unsigned int i); |
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|
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//! assignment |
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vector3& operator= ( const vector3& v) |
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{ |
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_vx = v._vx; |
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_vy = v._vy; |
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_vz = v._vz; |
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return *this; |
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}; |
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|
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//! prints a representation of the vector as a row vector of the form "<0.1,1,2>" |
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friend OBAPI std::ostream& operator<< ( std::ostream&, const vector3& ) ; |
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|
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// Comparison |
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friend OBAPI int operator== ( const vector3&, const vector3& ) ; |
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friend OBAPI int operator!= ( const vector3&, const vector3& ) ; |
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|
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// Sum, Difference, Scalar Product |
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//! vector addition |
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friend OBAPI vector3 operator+ ( const vector3& v1, const vector3& v2) |
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{ |
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return vector3(v1._vx+v2._vx, v1._vy+v2._vy, v1._vz+v2._vz); |
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}; |
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//! vector subtraction |
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friend OBAPI vector3 operator- ( const vector3& v1, const vector3& v2) |
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{ |
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return vector3(v1._vx-v2._vx, v1._vy-v2._vy, v1._vz-v2._vz); |
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}; |
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//! unary minus |
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friend OBAPI vector3 operator- ( const vector3& v) |
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{ |
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return vector3(-v._vx, -v._vy, -v._vz); |
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}; |
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//! multiplication with a scalar |
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friend OBAPI vector3 operator* ( const double& c, const vector3& v) |
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{ |
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return vector3( c*v._vx, c*v._vy, c*v._vz); |
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}; |
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//! multiplication with a scalar |
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friend OBAPI vector3 operator* ( const vector3& v, const double& c) |
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{ |
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return vector3( c*v._vx, c*v._vy, c*v._vz); |
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}; |
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//! division by a scalar |
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friend OBAPI vector3 operator/ ( const vector3& v, const double& c) |
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{ |
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return vector3( v._vx/c, v._vy/c, v._vz/c); |
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}; |
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// @removed@ misleading operation |
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// friend vector3 operator* ( const vector3 &,const vector3 &); |
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|
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//vector and matrix ops |
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// @removed@ misleading operation; matrix multiplication is not commutitative |
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// friend vector3 operator *(const vector3 &v,const matrix3x3 &m); |
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|
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//! multiplication of matrix and vector |
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friend OBAPI vector3 operator *(const matrix3x3 &m,const vector3 &v); |
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|
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// Immediate Sum, Difference, Scalar Product |
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vector3& operator+= ( const vector3& v) |
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{ |
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_vx += v._vx; |
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_vy += v._vy; |
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_vz += v._vz; |
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return *this; |
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}; |
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vector3& operator-= ( const vector3& v) |
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{ |
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_vx -= v._vx; |
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_vy -= v._vy; |
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_vz -= v._vz; |
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return *this; |
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}; |
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vector3& operator+= ( const double* f) |
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{ |
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_vx += f[0]; |
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_vy += f[1]; |
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_vz += f[2]; |
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return *this; |
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}; |
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vector3& operator-= ( const double* f) |
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{ |
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_vx -= f[0]; |
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_vy -= f[1]; |
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_vz -= f[2]; |
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return *this; |
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}; |
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vector3& operator*= ( const double& c) |
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{ |
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_vx *= c; |
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_vy *= c; |
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_vz *= c; |
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return *this; |
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}; |
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vector3& operator/= ( const double& c) |
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{ |
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_vx /= c; |
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_vy /= c; |
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_vz /= c; |
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return *this; |
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}; |
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//! multiplication of matrix and vector |
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vector3& operator*= ( const matrix3x3 &); |
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|
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//! create a random unit vector |
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void randomUnitVector(OBRandom *oeRand= 0L); |
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|
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// Member Functions |
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|
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//! dot product of two vectors |
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friend OBAPI double dot ( const vector3&, const vector3& ) ; |
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|
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//! cross product of two vectors |
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friend OBAPI vector3 cross ( const vector3&, const vector3& ) ; |
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|
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//! calculate angle between vectors |
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friend OBAPI double vectorAngle ( const vector3& v1, const vector3& v2 ); |
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|
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//! calculate the torsion angle between vectors |
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friend OBAPI double CalcTorsionAngle(const vector3 &a, const vector3 &b, |
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const vector3 &c, const vector3 &d); |
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|
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//! scales a vector to give it length one. |
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vector3& normalize () ; |
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//! vector length |
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double length () const |
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{ |
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return sqrt(_vx*_vx + _vy*_vy + _vz*_vz); |
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}; |
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//! vector length squared |
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double length_2 () const |
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{ |
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return _vx*_vx + _vy*_vy + _vz*_vz; |
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}; |
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//! access function to get the x-coordinate of the vector |
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double x () const |
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{ |
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return _vx ; |
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} ; |
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//! access function to get the y-coordinate of the vector |
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double y () const |
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{ |
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return _vy ; |
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} ; |
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//! access function to get the z-coordinate of the vector |
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double z () const |
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{ |
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return _vz ; |
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} ; |
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//! square to the distance between *this and vv |
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/*! equivalent to length_2(*this-vv) |
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*/ |
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inline double distSq(const vector3 &vv) const |
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{ |
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return( (_vx - vv.x() )*(_vx - vv.x() ) + |
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(_vy - vv.y() )*(_vy - vv.y() ) + |
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(_vz - vv.z() )*(_vz - vv.z() ) ); |
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} |
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//! creates a vector of length one, orthogonal to *this. |
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void createOrthoVector(vector3 &v) const; |
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} ; |
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//! \brief Calculate the distance of point a to the plane determined by b,c,d |
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OBAPI double Point2Plane(vector3 a, vector3 b, vector3 c, vector3 d); |
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|
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// The global constant vector3s |
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extern OBAPI const vector3 VZero; |
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extern OBAPI const vector3 VX; |
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extern OBAPI const vector3 VY; |
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extern OBAPI const vector3 VZ; |
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|
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#ifndef SWIG |
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OBAPI vector3 center_coords(double*,int); |
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#endif |
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} |
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#endif // OB_VECTOR_H |
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|
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//! \file |
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//! \brief Handle 3D coordinates. |
