/usr/include/rdkit/Geometry/Grid3D.h is in librdkit-dev 201309-1.
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// Copyright (C) 2005-2006 Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#ifndef _GRID3D_H_20050124_1113
#define _GRID3D_H_20050124_1113
#include <exception>
#include <string>
namespace RDKit {
class DiscreteValueVect;
}
namespace RDGeom {
class Point3D;
class GridException : public std::exception {
public:
//! construct with an error message
GridException(const char *msg) : _msg(msg) {};
//! construct with an error message
GridException(const std::string msg) : _msg(msg) {};
//! get the error message
const char *message () const { return _msg.c_str(); };
~GridException () throw () {};
private:
std::string _msg;
};
//! Virtual base class for a grid object
class Grid3D {
public:
virtual ~Grid3D() {};
virtual int getGridPointIndex(const Point3D &point) const = 0;
virtual int getVal(const Point3D &point) const = 0;
virtual void setVal(const Point3D &point, unsigned int val) = 0;
virtual Point3D getGridPointLoc(unsigned int pointId) const = 0;
virtual unsigned int getVal(unsigned int pointId) const = 0;
virtual void setVal(unsigned int pointId, unsigned int val) = 0;
virtual bool compareParams(const Grid3D &other) const {
return false;
};
virtual unsigned int getSize() const = 0;
virtual const RDKit::DiscreteValueVect *getOccupancyVect() const = 0;
};
}
#endif
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