Open Babel: grid.h Source File

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# grid.h

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    00001 /**********************************************************************
    00002 grid.h - Handle grids of values.
    00003
    00004 Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
    00005 Some portions Copyright (C) 2001-2006 by Geoffrey R. Hutchison
    00006 Some Portions Copyright (C) 2008 by Marcus D. Hanwell
    00007
    00008 This file is part of the Open Babel project.
    00009 For more information, see <http://openbabel.org/>
    00010
    00011 This program is free software; you can redistribute it and/or modify
    00012 it under the terms of the GNU General Public License as published by
    00013 the Free Software Foundation version 2 of the License.
    00014
    00015 This program is distributed in the hope that it will be useful,
    00016 but WITHOUT ANY WARRANTY; without even the implied warranty of
    00017 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    00018 GNU General Public License for more details.
    00019 ***********************************************************************/
    00020
    00021 #ifndef OB_GRID_H
    00022 #define OB_GRID_H
    00023
    00024 #include <openbabel/babelconfig.h>
    00025 #include <openbabel/math/vector3.h>
    00026 #include <openbabel/base.h>
    00027
    00028 // Necessary evil for 2.x series -- should use OBMol* below
    00029 #include <openbabel/mol.h>
    00030
    00031 #include <iosfwd>
    00032 #include <algorithm>
    00033 #include <vector>
    00034 #include <string>
    00035
    00036 namespace OpenBabel
    00037 {
    00038
    00039   // Forward declaration
    00040   class OBMol;
    00041
    00044  class OBAPI OBGrid: public OBBase
    00045   {
    00046   protected:
    00047     double _xmin,_xmax,_ymin,_ymax,_zmin,_zmax;
    00048
    00049   public:
    00050     OBGrid() {}
    00051
    00055     virtual void Init(OBMol &box);
    00056
    00058     double GetXmin() const    { return(_xmin);    }
    00060     double GetYmin() const    { return(_ymin);    }
    00062     double GetZmin() const    { return(_zmin);    }
    00064     double GetXmax() const    { return(_xmax);    }
    00066     double GetYmax() const    { return(_ymax);    }
    00068     double GetZmax() const    { return(_zmax);    }
    00069
    00071     bool PointIsInBox(double x,double y,double z)
    00072     {
    00073       return (x>=_xmin) && (x<=_xmax) &&
    00074         (y>=_ymin) && (y<=_ymax) &&
    00075         (z>=_zmin) && (z<=_zmax);
    00076     }
    00078     bool PointIsInBox(double *c)
    00079     {
    00080       return (c[0]>=_xmin) && (c[0]<=_xmax) &&
    00081         (c[1]>=_ymin) && (c[1]<=_ymax) &&
    00082         (c[2]>=_zmin) && (c[2]<=_zmax);
    00083     }
    00084
    00086     bool PointIsInBox(vector3 v)
    00087     {
    00088       return (v.x() >= _xmin) && (v.x() <=_xmax) &&
    00089       (v.y()>=_ymin) && (v.y()<=_ymax) &&
    00090       (v.z()>=_zmin) && (v.z()<=_zmax);
    00091     }
    00092   };
    00093
    00101  class OBAPI OBFloatGrid: public OBGrid
    00102   {
    00103   protected:
    00104     std::vector<double> _values;
    00105     int   *_ival;
    00106     double _midz,_midx,_midy;
    00107     int _ydim,_xdim,_zdim;
    00108     double _spacing,_inv_spa;
    00109     double _halfSpace;
    00110
    00111     vector3 _xAxis, _yAxis, _zAxis;
    00112
    00113   public:
    00114
    00115     OBFloatGrid() : _ival(NULL), _halfSpace(0.0) {}
    00116     ~OBFloatGrid()
    00117     {
    00118       if (_ival) delete [] _ival;
    00119     }
    00120
    00123     void Init(OBMol &box,double spacing, double pad=0.0);
    00124
    00126     vector3 GetMin() { return vector3(_xmin, _ymin, _zmin); }
    00127
    00131     void GetMin(double *a)
    00132     {
    00133       a[0]=_xmin;
    00134       a[1]=_ymin;
    00135       a[2]=_zmin;
    00136     }
    00137
    00139     vector3 GetMax() { return vector3(_xmax, _ymax, _zmax); }
    00140
    00144     void GetMax(double *a)
    00145     {
    00146       a[0]=_xmax;
    00147       a[1]=_ymax;
    00148       a[2]=_zmax;
    00149     }
    00150
    00152     double GetSpacing() const { return(_spacing); }
    00156     void GetSpacing(double &s)
    00157     {
    00158       s=_spacing;
    00159     }
    00161     double GetScale() const   { return(_inv_spa); }
    00163     double GetHalfSpace() const {return(_halfSpace);}
    00165     int GetXdim() const       { return(_xdim);    }
    00167     int GetYdim() const       { return(_ydim);    }
    00169     int GetZdim() const       { return(_zdim);    }
    00173     void GetDim(int *a)
    00174     {
    00175       a[0]=_xdim;
    00176       a[1]=_ydim;
    00177       a[2]=_zdim;
    00178     }
    00179
    00181     vector3 GetMidpointVector()
    00182     {
    00183       vector3 v;
    00184       v.Set(_midx,_midy,_midz);
    00185       return(v);
    00186     }
    00187
    00189     vector3 GetXAxis() const
    00190     {
    00191       return _xAxis;
    00192     }
    00193
    00195     vector3 GetYAxis() const
    00196     {
    00197       return _yAxis;
    00198     }
    00199
    00201     vector3 GetZAxis() const
    00202     {
    00203       return _zAxis;
    00204     }
    00205
    00207     void SetNumberOfPoints(int nx, int ny, int nz);
    00208
    00210     void SetXAxis(vector3);
    00212     void SetYAxis(vector3);
    00214     void SetZAxis(vector3);
    00215
    00220     void SetLimits(const vector3& origin, const vector3& x, const vector3& y,
    00221                    const vector3& z);
    00224     void SetLimits(const double origin[3], const double x[3], const double y[3],
    00225                    const double z[3]);
    00226
    00228     std::vector<double> GetDataVector();
    00232     void SetVals(const std::vector<double> & vals);
    00233
    00238     double *GetVals()    {        return(&_values[0]);    }
    00239
    00241     double GetValue(int i, int j, int k)
    00242     {
    00243       if (i*_ydim*_zdim + j*_zdim + k > _xdim*_ydim*_zdim)
    00244         return 0.0;
    00245       else
    00246         return _values[i*_ydim*_zdim + j*_zdim + k];
    00247     }
    00248
    00251     void SetVals(double *ptr)
    00252     {
    00253      for (int i = 0; i < _xdim*_ydim*_zdim; ++i)
    00254        _values[i] = ptr[i];
    00255     }
    00256
    00258     bool SetValue(int i, int j, int k, double val)
    00259     {
    00260       if (i*_ydim*_zdim + j*_zdim + k > _xdim*_ydim*_zdim)
    00261         return false;
    00262
    00263       _values[i*_ydim*_zdim + j*_zdim + k] = val;
    00264       return true;
    00265     }
    00266
    00268     vector3 Center()
    00269     {
    00270       return vector3(_midx,_midy,_midz);
    00271     }
    00272
    00273     friend std::ostream& operator<< ( std::ostream&, const OBFloatGrid& ) ;
    00274     friend std::istream& operator>> ( std::istream&,OBFloatGrid& ) ;
    00275
    00277     double Inject(double x,double y,double z);
    00278     void IndexToCoords(int idx, double &x, double &y, double &z);
    00279     void CoordsToIndex(int*,double*);
    00280     int CoordsToIndex(double x, double y, double z);
    00282     double Interpolate(double,double,double);
    00284     double InterpolateDerivatives(double,double,double,double *derivatives);
    00285   };
    00286
    00287 #ifndef OBPolarGrid
    00288 #define OBPolarGrid 0x01 /* polar interactions? */
    00289 #endif //OBPolarGrid
    00290
    00291 #ifndef OBLipoGrid
    00292 #define OBLipoGrid 0x02 /* lipophilicity? */
    00293 #endif //OBLipoGrid
    00294
    00298  class OBAPI OBProxGrid: public OBGrid
    00299   {
    00300   protected:
    00301     int _gridtype;
    00302     int _nxinc,_nyinc,_nzinc,_maxinc;
    00303     double _inc;
    00304     std::vector<std::vector<int> > cell;
    00305
    00306   public:
    00307
    00308     OBProxGrid(int gridtype=0)
    00309       {
    00310         _gridtype=gridtype;
    00311       }
    00312     ~OBProxGrid()
    00313       {}
    00314     void Setup(OBMol &mol,OBMol &box, double cutoff,double resolution = 0.5);
    00315     void Setup(OBMol &mol,OBMol &box, double cutoff,
    00316                std::vector<bool> &use,double resolution = 0.5);
    00317     std::vector<int> *GetProxVector(double,double,double);
    00318     std::vector<int> *GetProxVector(double*);
    00319
    00320     bool LipoGrid()
    00321     {
    00322       return((_gridtype&OBLipoGrid) ? true : false);
    00323     }
    00324     bool PolarGrid()
    00325     {
    00326       return(_gridtype&OBPolarGrid);
    00327     }
    00328     void SetGridType(int gridtype)
    00329     {
    00330       _gridtype = gridtype;
    00331     }
    00332   };
    00333
    00334   // scoring function used: PLP = Piecewise Linear Potential or ChemScore algorithm
    00335   typedef enum { Undefined = -1, PLP, ChemScore } score_t;
    00336
    00340   class OBAPI OBScoreGrid
    00341   {
    00342   protected:
    00343     score_t gridtype;
    00344     bool verbose;
    00345
    00346   public:
    00347
    00348     double score;
    00349
    00350     OBScoreGrid(void)                 {  verbose = false;      }
    00351     virtual ~OBScoreGrid(void) {}
    00352
    00353     void    SetVerbose(bool v)        {      verbose = v;      }
    00354     void    SetType(score_t type)     {      gridtype = type;  }
    00355     score_t GetType(void)             {    return gridtype;    }
    00356
    00357     virtual void   Clear(void)        { }
    00358     virtual double  Eval(double *)    {       return -1;       }
    00359     virtual double  Eval(OBMol &mol){return Eval(mol.GetCoordinates());}
    00360     virtual void   Init(OBMol &, OBMol &, std::string &, double){}
    00361     virtual void   Setup(OBMol &) {}
    00362     virtual void   Setup(OBMol &, std::vector<int> &){}
    00363     virtual void   Setup(std::vector<int> &) {}
    00364     virtual void   Config(std::string) {}
    00365     virtual bool   Read(std::string)   {      return false;    }
    00366     virtual bool   Write(std::string)  {      return false;    }
    00367     virtual vector3 Center()           {      return VZero;    }
    00368     virtual vector3 CenterMol(OBMol &) {      return VZero;    }
    00369   };
    00370
    00371 } // end namespace OpenBabel
    00372
    00373 #endif // OB_GRID_H
    00374

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