OEGraphMol

class OEGraphMol

This class represents OEGraphMol.

Constructors

OEGraphMol(const OEMolBase &)
OEGraphMol(const OEGraphMol &)
OEGraphMol(const OEMolBase &, unsigned int type)
OEGraphMol(const OEGraphMol &, unsigned int type)
OEGraphMol(unsigned int type=OEMolBaseType::OEDefault)
OEGraphMol(const OEMol &, unsigned int type=OEMolBaseType::OEDefault)
OEGraphMol(const OEQMol &, unsigned int type=OEMolBaseType::OEDefault)
OEGraphMol(const OEQMolBase &, unsigned int type=OEMolBaseType::OEDefault)
OEGraphMol(const OEMCMolBase &, unsigned int type=OEMolBaseType::OEDefault)

Default and copy constructors.

operator=

OEGraphMol &operator=(const OEMol &)
OEGraphMol &operator=(const OEQMol &)
OEGraphMol &operator=(const OEMolBase &)
OEGraphMol &operator=(const OEQMolBase &)
OEGraphMol &operator=(const OEGraphMol &)
OEGraphMol &operator=(const OEMCMolBase &)

operator bool

operator bool() const

operator OEMolBase &

operator OEMolBase &() const

AddData

template<typename T>
bool AddData(const char *tag, const T t)
template<typename T>
bool AddData(unsigned int tag, const T t)
template<typename T>
bool AddData(const char *tag, const T t, unsigned int len)
template<typename T>
bool AddData(unsigned int tag, const T t, unsigned int len)

Clear

void Clear()

Compress

bool Compress()

Count

unsigned int Count(unsigned int i) const

CreateCopy

OESystem::OEBase *CreateCopy() const

DeleteAtom

bool DeleteAtom(OEAtomBase *a)

DeleteBond

bool DeleteBond(OEBondBase *b)

DeleteData

bool DeleteData(const char *tag)
bool DeleteData(unsigned int tag)

GetAtom

OEAtomBase *
  GetAtom(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase> &pred) const

GetAtoms

OESystem::OEIterBase<OEAtomBase> *GetAtoms() const
OESystem::OEIterBase<OEAtomBase> *
  GetAtoms(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase> &pred) const

GetBond

OEBondBase *GetBond(const OEAtomBase *a1, const OEAtomBase *a2) const
OEBondBase *
  GetBond(const OESystem::OEUnaryPredicate<OEChem::OEBondBase> &pred) const

GetBonds

OESystem::OEIterBase<OEBondBase> *GetBonds() const
OESystem::OEIterBase<OEBondBase> *
  GetBonds(const OESystem::OEUnaryPredicate<OEChem::OEBondBase> &pred) const

GetBoolData

bool GetBoolData(const char *tag)
bool GetBoolData(unsigned int tag)

GetCoords

bool GetCoords(float *xyz) const
bool GetCoords(double *xyz) const
bool GetCoords(const OEAtomBase *atom, float *xyz) const
bool GetCoords(const OEAtomBase *atom, double *xyz) const

GetData

template<typename T>
const T &GetData(const char *tag) const
template<typename T>
const T &GetData(unsigned int tag) const
template<typename T>
const T &GetData(const char *tag, unsigned int len) const
template<typename T>
const T &GetData(unsigned int tag, unsigned int len) const

GetDataIter

OESystem::OEIterBase<OESystem::OEBaseData> *GetDataIter() const

GetDataType

const void *GetDataType() const

GetDimension

unsigned int GetDimension() const

GetDoubleData

double GetDoubleData(const char *tag)
double GetDoubleData(unsigned int tag)

GetEnergy

double GetEnergy() const

GetFloatData

float GetFloatData(const char *tag)
float GetFloatData(unsigned int tag)

GetIntData

int GetIntData(const char *tag)
int GetIntData(unsigned int tag)

GetMaxAtomIdx

unsigned int GetMaxAtomIdx() const

GetMaxBondIdx

unsigned int GetMaxBondIdx() const

GetStringData

std::string GetStringData(const char *tag)
std::string GetStringData(unsigned int tag)

GetTitle

const char *GetTitle() const

HasData

bool HasData(const char *tag) const
bool HasData(unsigned int tag) const

HasPerceived

bool HasPerceived(unsigned int flag) const

IsDataType

bool IsDataType(const void *type) const

IsDeleted

bool IsDeleted(OEBondBase *b) const
bool IsDeleted(OEAtomBase *a) const

IsRxn

bool IsRxn() const

NewAtom

OEAtomBase *NewAtom(const OEAtomBase &a)
OEAtomBase *NewAtom(unsigned int element)

NewBond

OEBondBase *NewBond(OEAtomBase *a1, OEAtomBase *a2, unsigned int order)

NumAtoms

unsigned int NumAtoms() const

NumBonds

unsigned int NumBonds() const

OrderAtoms

bool OrderAtoms(const std::vector<OEAtomBase *> &va)

OrderBonds

bool OrderBonds(const std::vector<OEBondBase *> &vb)

ResetPerceived

void ResetPerceived()

SCMol

OEMolBase &SCMol() const

SetBoolData

bool SetBoolData(const char *tag, const bool t)
bool SetBoolData(unsigned int tag, const bool t)

SetCoords

bool SetCoords(const float *xyz)
bool SetCoords(const double *xyz)
bool SetCoords(const OEAtomBase *atom, const float *xyz)
bool SetCoords(const OEAtomBase *atom, const double *xyz)

SetData

template<typename T>
bool SetData(const char *tag, const T t)
template<typename T>
bool SetData(unsigned int tag, const T t)
template<typename T>
bool SetData(const char *tag, const T t, unsigned int len)
template<typename T>
bool SetData(unsigned int tag, const T t, unsigned int len)

SetDimension

bool SetDimension(unsigned int d)

SetDoubleData

bool SetDoubleData(const char *tag, const double t)
bool SetDoubleData(unsigned int tag, const double t)

SetEnergy

bool SetEnergy(float e)
bool SetEnergy(double e)

SetFloatData

bool SetFloatData(const char *tag, const float t)
bool SetFloatData(unsigned int tag, const float t)

SetIntData

bool SetIntData(const char *tag, const int t)
bool SetIntData(unsigned int tag, const int t)

SetPerceived

bool SetPerceived(unsigned int flag, bool b)

SetRxn

bool SetRxn(bool b)

SetStringData

bool SetStringData(const char *tag, const std::string t)
bool SetStringData(unsigned int tag, const std::string t)

SetTitle

bool SetTitle(const char *t)
bool SetTitle(const std::string &t)

Sweep

bool Sweep()

UnCompress

bool UnCompress()