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Grid3D.h
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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.
//
#include <RDGeneral/export.h>
#ifndef _GRID3D_H_20050124_1113
#define _GRID3D_H_20050124_1113
#include <exception>
#include <string>
#include <utility>
namespace RDKit {
class DiscreteValueVect;
}
namespace RDGeom {
class Point3D;
class RDKIT_RDGEOMETRYLIB_EXPORT GridException : public std::exception {
public:
//! construct with an error message
GridException(const char *msg) : _msg(msg) {}
//! construct with an error message
GridException(std::string msg) : _msg(std::move(msg)) {}
//! get the error message
const char *what() const noexcept override { return _msg.c_str(); }
~GridException() noexcept override = default;
private:
std::string _msg;
};
//! Virtual base class for a grid object
template <typename VectorType, typename ValueType1, typename ValueType2>
class RDKIT_RDGEOMETRYLIB_EXPORT Grid3D {
public:
virtual ~Grid3D(){};
virtual int getGridPointIndex(const Point3D &point) const = 0;
virtual ValueType1 getVal(const Point3D &point) const = 0;
virtual void setVal(const Point3D &point, ValueType2 val) = 0;
virtual Point3D getGridPointLoc(unsigned int pointId) const = 0;
virtual ValueType2 getVal(unsigned int pointId) const = 0;
virtual void setVal(unsigned int pointId, ValueType2 val) = 0;
virtual unsigned int getSize() const = 0;
virtual const VectorType *getOccupancyVect() const = 0;
};
} // namespace RDGeom
#endif
RDGeom::Grid3D
Virtual base class for a grid object.
Definition Grid3D.h:39
RDGeom::Grid3D::getVal
virtual ValueType1 getVal(const Point3D &point) const =0
RDGeom::Grid3D::setVal
virtual void setVal(const Point3D &point, ValueType2 val)=0
RDGeom::Grid3D::getSize
virtual unsigned int getSize() const =0
RDGeom::Grid3D::setVal
virtual void setVal(unsigned int pointId, ValueType2 val)=0
RDGeom::Grid3D::getOccupancyVect
virtual const VectorType * getOccupancyVect() const =0
RDGeom::Grid3D::getGridPointIndex
virtual int getGridPointIndex(const Point3D &point) const =0
RDGeom::Grid3D::getVal
virtual ValueType2 getVal(unsigned int pointId) const =0
RDGeom::Grid3D::getGridPointLoc
virtual Point3D getGridPointLoc(unsigned int pointId) const =0
RDGeom::Grid3D::~Grid3D
virtual ~Grid3D()
Definition Grid3D.h:41
RDGeom::GridException
Definition Grid3D.h:23
RDGeom::GridException::GridException
GridException(const char *msg)
construct with an error message
Definition Grid3D.h:26
RDGeom::GridException::~GridException
~GridException() noexcept override=default
RDGeom::GridException::what
const char * what() const noexcept override
get the error message
Definition Grid3D.h:30
RDGeom::GridException::GridException
GridException(std::string msg)
construct with an error message
Definition Grid3D.h:28
RDGeom::Point3D
Definition point.h:54
export.h
RDKIT_RDGEOMETRYLIB_EXPORT
#define RDKIT_RDGEOMETRYLIB_EXPORT
Definition export.h:417
RDGeom
Definition TorsionAngleContribs.h:17
RDKit
Std stuff.
Definition Abbreviations.h:19