SanitException.h
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//
// Copyright (C) 2002-2019 Greg Landrum and 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 RD_SANITEXCEPTION_H
#define RD_SANITEXCEPTION_H
#include <RDGeneral/types.h>
#include <GraphMol/GraphMol.h>
#include <GraphMol/Atom.h>
#include <GraphMol/Bond.h>
#include <string>
#include <vector>
#include <exception>
namespace RDKit {
//! class for flagging sanitization errors
class RDKIT_GRAPHMOL_EXPORT MolSanitizeException : public std::exception {
public:
MolSanitizeException(const char *msg) : d_msg(msg){};
MolSanitizeException(const std::string &msg) : d_msg(msg){};
MolSanitizeException(const MolSanitizeException &other)
: d_msg(other.d_msg){};
virtual const char *message() const { return d_msg.c_str(); };
virtual ~MolSanitizeException() throw(){};
virtual MolSanitizeException *copy() const {
return new MolSanitizeException(*this);
};
virtual std::string getType() const { return "MolSanitizeException"; };
protected:
std::string d_msg;
};
class RDKIT_GRAPHMOL_EXPORT AtomSanitizeException
: public MolSanitizeException {
public:
AtomSanitizeException(const char *msg, unsigned int atomIdx)
: MolSanitizeException(msg), d_atomIdx(atomIdx){};
AtomSanitizeException(const std::string &msg, unsigned int atomIdx)
: MolSanitizeException(msg), d_atomIdx(atomIdx){};
AtomSanitizeException(const AtomSanitizeException &other)
: MolSanitizeException(other), d_atomIdx(other.d_atomIdx){};
unsigned int getAtomIdx() const { return d_atomIdx; };
virtual ~AtomSanitizeException() throw(){};
virtual MolSanitizeException *copy() const {
return new AtomSanitizeException(*this);
};
virtual std::string getType() const { return "AtomSanitizeException"; };
protected:
unsigned int d_atomIdx;
};
class RDKIT_GRAPHMOL_EXPORT AtomValenceException
: public AtomSanitizeException {
public:
AtomValenceException(const char *msg, unsigned int atomIdx)
: AtomSanitizeException(msg, atomIdx){};
AtomValenceException(const std::string &msg, unsigned int atomIdx)
: AtomSanitizeException(msg, atomIdx){};
AtomValenceException(const AtomValenceException &other)
: AtomSanitizeException(other){};
virtual ~AtomValenceException() throw(){};
MolSanitizeException *copy() const {
return new AtomValenceException(*this);
};
std::string getType() const { return "AtomValenceException"; };
};
class RDKIT_GRAPHMOL_EXPORT AtomKekulizeException
: public AtomSanitizeException {
public:
AtomKekulizeException(const char *msg, unsigned int atomIdx)
: AtomSanitizeException(msg, atomIdx){};
AtomKekulizeException(const std::string &msg, unsigned int atomIdx)
: AtomSanitizeException(msg, atomIdx){};
AtomKekulizeException(const AtomKekulizeException &other)
: AtomSanitizeException(other){};
virtual ~AtomKekulizeException() throw(){};
MolSanitizeException *copy() const {
return new AtomKekulizeException(*this);
};
std::string getType() const { return "AtomKekulizeException"; };
};
class RDKIT_GRAPHMOL_EXPORT KekulizeException : public MolSanitizeException {
public:
KekulizeException(const char *msg, const std::vector<unsigned int> &indices)
: MolSanitizeException(msg), d_atomIndices(indices){};
KekulizeException(const std::string &msg,
const std::vector<unsigned int> &indices)
: MolSanitizeException(msg), d_atomIndices(indices){};
KekulizeException(const KekulizeException &other)
: MolSanitizeException(other), d_atomIndices(other.d_atomIndices){};
const std::vector<unsigned int> &getAtomIndices() const {
return d_atomIndices;
};
virtual ~KekulizeException() throw(){};
MolSanitizeException *copy() const { return new KekulizeException(*this); };
std::string getType() const { return "KekulizeException"; };
protected:
std::vector<unsigned int> d_atomIndices;
};
} // namespace RDKit
#endif
RDKit::AtomSanitizeException::getAtomIdx
unsigned int getAtomIdx() const
Definition: SanitException.h:53
types.h
RDKit::MolSanitizeException::~MolSanitizeException
virtual ~MolSanitizeException()
Definition: SanitException.h:34
Bond.h
RDKit::AtomKekulizeException::copy
MolSanitizeException * copy() const
Definition: SanitException.h:90
RDKit::KekulizeException::KekulizeException
KekulizeException(const char *msg, const std::vector< unsigned int > &indices)
Definition: SanitException.h:98
GraphMol.h
pulls in RWMol and ROMol
RDKit::AtomKekulizeException::~AtomKekulizeException
virtual ~AtomKekulizeException()
Definition: SanitException.h:89
RDKit::AtomSanitizeException::AtomSanitizeException
AtomSanitizeException(const char *msg, unsigned int atomIdx)
Definition: SanitException.h:47
RDKit::KekulizeException::getAtomIndices
const std::vector< unsigned int > & getAtomIndices() const
Definition: SanitException.h:105
RDKit::AtomKekulizeException::AtomKekulizeException
AtomKekulizeException(const char *msg, unsigned int atomIdx)
Definition: SanitException.h:83
RDKit::AtomSanitizeException::~AtomSanitizeException
virtual ~AtomSanitizeException()
Definition: SanitException.h:54
RDKit::AtomSanitizeException::copy
virtual MolSanitizeException * copy() const
Definition: SanitException.h:55
RDKit::KekulizeException
Definition: SanitException.h:96
RDKit::AtomSanitizeException::AtomSanitizeException
AtomSanitizeException(const std::string &msg, unsigned int atomIdx)
Definition: SanitException.h:49
RDKit::MolSanitizeException::copy
virtual MolSanitizeException * copy() const
Definition: SanitException.h:35
Atom.h
Defines the Atom class and associated typedefs.
RDKit::MolSanitizeException
class for flagging sanitization errors
Definition: SanitException.h:27
RDKIT_GRAPHMOL_EXPORT
#define RDKIT_GRAPHMOL_EXPORT
Definition: export.h:307
RDKit::KekulizeException::KekulizeException
KekulizeException(const KekulizeException &other)
Definition: SanitException.h:103
RDKit::AtomValenceException
Definition: SanitException.h:64
RDKit::AtomValenceException::~AtomValenceException
virtual ~AtomValenceException()
Definition: SanitException.h:73
RDKit::MolSanitizeException::getType
virtual std::string getType() const
Definition: SanitException.h:38
RDKit::AtomValenceException::AtomValenceException
AtomValenceException(const char *msg, unsigned int atomIdx)
Definition: SanitException.h:67
RDKit::AtomKekulizeException::AtomKekulizeException
AtomKekulizeException(const AtomKekulizeException &other)
Definition: SanitException.h:87
RDKit::AtomSanitizeException::getType
virtual std::string getType() const
Definition: SanitException.h:58
RDKit::AtomSanitizeException
Definition: SanitException.h:44
RDKit
Std stuff.
Definition: Atom.h:30
RDKit::MolSanitizeException::MolSanitizeException
MolSanitizeException(const std::string &msg)
Definition: SanitException.h:30
RDKit::MolSanitizeException::message
virtual const char * message() const
Definition: SanitException.h:33
RDKit::KekulizeException::~KekulizeException
virtual ~KekulizeException()
Definition: SanitException.h:108
RDKit::AtomKekulizeException::AtomKekulizeException
AtomKekulizeException(const std::string &msg, unsigned int atomIdx)
Definition: SanitException.h:85
RDKit::MolSanitizeException::MolSanitizeException
MolSanitizeException(const MolSanitizeException &other)
Definition: SanitException.h:31
RDKit::AtomValenceException::copy
MolSanitizeException * copy() const
Definition: SanitException.h:74
RDKit::AtomKekulizeException
Definition: SanitException.h:80
RDKit::AtomValenceException::getType
std::string getType() const
Definition: SanitException.h:77
RDKit::KekulizeException::getType
std::string getType() const
Definition: SanitException.h:110
RDKit::AtomKekulizeException::getType
std::string getType() const
Definition: SanitException.h:93
RDKit::AtomValenceException::AtomValenceException
AtomValenceException(const AtomValenceException &other)
Definition: SanitException.h:71
RDKit::AtomSanitizeException::AtomSanitizeException
AtomSanitizeException(const AtomSanitizeException &other)
Definition: SanitException.h:51
RDKit::MolSanitizeException::MolSanitizeException
MolSanitizeException(const char *msg)
Definition: SanitException.h:29
RDKit::KekulizeException::KekulizeException
KekulizeException(const std::string &msg, const std::vector< unsigned int > &indices)
Definition: SanitException.h:100
RDKit::AtomValenceException::AtomValenceException
AtomValenceException(const std::string &msg, unsigned int atomIdx)
Definition: SanitException.h:69
RDKit::KekulizeException::copy
MolSanitizeException * copy() const
Definition: SanitException.h:109
export.h