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/**********************************************************************
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_GRID_H
#define OB_GRID_H
#ifdef __sgi
#include <iostream.h>
#else
#include <iostream>
#endif
#include <algorithm>
#include <vector>
#include <string>
#ifndef OBPolarGrid
#define OBPolarGrid 0x01
#endif //OBPolarGrid
#ifndef OBLipoGrid
#define OBLipoGrid 0x02
#endif //OBLipoGrid
namespace OpenBabel {
class OBProxGrid
{
int _gridtype;
int _nxinc,_nyinc,_nzinc,_maxinc;
float _xmin,_xmax,_ymin,_ymax,_zmin,_zmax,_inc;
std::vector<std::vector<int> > cell;
public:
OBProxGrid(int gridtype=0){_gridtype=0;}
~OBProxGrid(){}
void Setup(OBMol &,OBMol &,float,float res=0.5);
void Setup(OBMol &,OBMol &,float,std::vector<bool>&,float res=0.5);
std::vector<int> *GetProxVector(float,float,float);
std::vector<int> *GetProxVector(float*);
// For HasFlag force return type to bool so VC6.0 doesn't complain
bool LipoGrid() {return((_gridtype&OBLipoGrid) ? true : false);}
bool PolarGrid() {return(_gridtype&OBPolarGrid);}
void SetGridType(int gridtype) {_gridtype = gridtype;}
bool PointIsInBox(float x,float y,float z)
{
if (x>_xmin && x<_xmax && y>_ymin && y<_ymax &&
z>_zmin && z<_zmax)
return(true);
return(false);
}
};
class OBFloatGrid
{
float *_val; /* floating point values */
int *_ival; /* for integer values */
float _midz,_midx,_midy; /* center of grid in world coordinates */
int _ydim,_xdim,_zdim; /* grid dimensions */
float _spacing,_inv_spa; /* spacing between grid points and its inverse*/
float _xmin,_xmax,_ymin,_ymax,_zmin,_zmax;
float _halfSpace; /* half of the grid spacing */
public:
OBFloatGrid() : _halfSpace(0.0f) {_val=NULL;_ival=NULL;}
~OBFloatGrid() {if (_ival) {delete [] _ival; _ival = NULL;}
if (_val) {delete [] _val; _val = NULL;}}
void Init(OBMol &,float, float pad= 0.0f); //initialized using boxfile
bool PointIsInBox(float x,float y,float z)
{
if (x < _xmin || x > _xmax) return(false);
if (y < _ymin || y > _ymax) return(false);
if (z < _zmin || z > _zmax) return(false);
return(true);
}
bool PointIsInBox(float *c)
{
if (c[0] < _xmin || c[0] > _xmax) return(false);
if (c[1] < _ymin || c[1] > _ymax) return(false);
if (c[2] < _zmin || c[2] > _zmax) return(false);
return(true);
}
float GetXmin() const {return(_xmin);}
float GetYmin() const {return(_ymin);}
float GetZmin() const {return(_zmin);}
float GetXmax() const {return(_xmax);}
float GetYmax() const {return(_ymax);}
float GetZmax() const {return(_zmax);}
float GetSpacing() const {return(_spacing);}
float GetScale() const {return(_inv_spa);}
float GetHalfSpace() const {return(_halfSpace);}
int GetXdim() const {return(_xdim);}
int GetYdim() const {return(_ydim);}
int GetZdim() const {return(_zdim);}
void GetMin(float *a) {a[0]=_xmin;a[1]=_ymin;a[2]=_zmin;}
void GetMax(float *a) {a[0]=_xmax;a[1]=_ymax;a[2]=_zmax;}
void GetDim(int *a) {a[0]=_xdim;a[1]=_ydim;a[2]=_zdim;}
void GetSpacing(float &s) {s=_spacing;}
Vector GetMidpointVector()
{Vector v; v.Set(_midx,_midy,_midz); return(v);}
float *GetVals() {return(_val);}
void SetVals(float *ptr) {_val = ptr;}
Vector Center() { return Vector(_midx,_midy,_midz); } //added by jjc
friend std::ostream& operator<< ( std::ostream&, const OBFloatGrid& ) ;
friend std::istream& operator>> ( std::istream&,OBFloatGrid& ) ;
float Inject(float x,float y,float z)
{
if((x<=_xmin)||(x>=_xmax)) return(0.0);
if((y<=_ymin)||(y>=_ymax)) return(0.0);
if((z<=_zmin)||(z>=_zmax)) return(0.0);
int gx=(int)((x-_xmin)*_inv_spa);
int gy=(int)((y-_ymin)*_inv_spa);
int gz=(int)((z-_zmin)*_inv_spa);
return(_val[(gz*_ydim*_xdim)+(gy*_xdim)+gx]);
}
void IndexToCoords(int idx, float &x, float &y, float &z);
void CoordsToIndex(int*,float*);
int CoordsToIndex(float &x, float &y, float &z);
float Interpolate(float,float,float);
float InterpolateDerivatives(float,float,float,float *derivatives);
};
typedef enum { Undefined = -1, PLP, ChemScore } score_t;
class OBScoreGrid
{
protected:
score_t gridtype;
bool verbose;
public:
float score;
OBScoreGrid(void) { verbose = false; }
virtual ~OBScoreGrid(void) {}
void SetVerbose(bool v) { verbose = v; }
void SetType(score_t type) { gridtype = type; }
score_t GetType(void) { return gridtype; }
virtual void Clear(void) { }
virtual float Eval(float *) { return -1; }
virtual float Eval(OBMol &mol) { return Eval(mol.GetCoordinates()); }
virtual void Init(OBMol &, OBMol &, std::string &, float) {}
virtual void Setup(OBMol &) {}
virtual void Setup(OBMol &, std::vector<int> &) {}
virtual void Setup(std::vector<int> &) {}
virtual void Config(std::string) {}
virtual bool Read(std::string) { return false; }
virtual bool Write(std::string) { return false; }
virtual Vector Center() { return VZero; }
virtual Vector CenterMol(OBMol &) { return VZero; }
};
} // end namespace OpenBabel
#endif // OB_GRID_H
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