OEMolBase

class OEMolBase : public OESystem::OEBase

This class represents OEMolBase.

The following methods are publicly inherited from OEBase:

operator=	GetData	IsDataType
operator+=	GetDataIter	SetBaseData
AddBaseData	GetDataType	SetBoolData
AddData	GetDoubleData	SetData
Clear	GetFloatData	SetDoubleData
CreateCopy	GetIntData	SetFloatData
DeleteData	GetStringData	SetIntData
GetBoolData	HasData	SetStringData

The following classes derive from this class:

• OEConfBaseT
• OEMCMolBaseT
• OEQMolBase

operator=

OEMolBase &operator=(const OEMolBase &m)

operator bool

operator bool() const

Clear

void Clear()=0

Compress

bool Compress()

Count

unsigned int Count(unsigned int) const =0

CreateCopy

OESystem::OEBase *CreateCopy() const

DeleteAtom

bool DeleteAtom(OEAtomBase *)=0

DeleteBond

bool DeleteBond(OEBondBase *)=0

GetAtom

OEAtomBase *
  GetAtom(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase> &) const =0

GetAtoms

OESystem::OEIterBase<OEAtomBase> *GetAtoms() const =0
OESystem::OEIterBase<OEAtomBase> *
  GetAtoms(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase> &) const =0

GetBond

OEBondBase *GetBond(const OEAtomBase *, const OEAtomBase *) const
OEBondBase *
  GetBond(const OESystem::OEUnaryPredicate<OEChem::OEBondBase> &) const =0

GetBonds

OESystem::OEIterBase<OEBondBase> *GetBonds() const =0
OESystem::OEIterBase<OEBondBase> *
  GetBonds(const OESystem::OEUnaryPredicate<OEChem::OEBondBase> &) const =0

GetCoords

bool GetCoords(float *) const =0
bool GetCoords(double *) const =0
bool GetCoords(const OEAtomBase *, float *) const =0
bool GetCoords(const OEAtomBase *, double *) const =0

GetDimension

unsigned int GetDimension() const =0

GetEnergy

double GetEnergy() const =0

GetMaxAtomIdx

unsigned int GetMaxAtomIdx() const =0

GetMaxBondIdx

unsigned int GetMaxBondIdx() const =0

GetTitle

const char *GetTitle() const

HasPerceived

bool HasPerceived(unsigned int) const =0

IsDataType

bool IsDataType(const void *) const

IsDeleted

bool IsDeleted(OEBondBase *) const =0
bool IsDeleted(OEAtomBase *) const =0

IsRxn

bool IsRxn() const

NewAtom

OEAtomBase *NewAtom(unsigned int)=0
OEAtomBase *NewAtom(const OEAtomBase &)=0

NewBond

OEBondBase *NewBond(OEAtomBase *, OEAtomBase *, unsigned int order=0)=0

NumAtoms

unsigned int NumAtoms() const =0

NumBonds

unsigned int NumBonds() const =0

OrderAtoms

bool OrderAtoms(const std::vector<OEAtomBase *> &)=0

OrderBonds

bool OrderBonds(const std::vector<OEBondBase *> &)=0

ResetPerceived

void ResetPerceived()=0

SetCoords

bool SetCoords(const float *)=0
bool SetCoords(const double *)=0
bool SetCoords(const OEAtomBase *, const float *)=0
bool SetCoords(const OEAtomBase *, const double *)=0

SetDimension

bool SetDimension(unsigned int)=0

SetEnergy

bool SetEnergy(float)=0
bool SetEnergy(double)=0

SetPerceived

bool SetPerceived(unsigned int, bool)=0

SetRxn

bool SetRxn(bool)

SetTitle

bool SetTitle(const char *)=0
bool SetTitle(const std::string &)=0

Sweep

bool Sweep()=0

UnCompress

bool UnCompress()