OEMol

class OEMol

The OEMol class is a specific implementation of multi-conformer molecules.

The following methods are publicly inherited from OEMolBase:

operator=

GetDimension

NumBonds

operator bool

GetEnergy

NumGroups

Clear

GetGroup

OrderAtoms

ClearCoords

GetGroups

OrderBonds

Compress

GetMaxAtomIdx

ResetPerceived

Count

GetMaxBondIdx

SetCoords

CreateCopy

GetTitle

SetDimension

DeleteAtom

HasPerceived

SetEnergy

DeleteBond

IsDataType

SetPerceived

DeleteGroup

IsDeleted

SetRxn

GetAtom

IsRxn

SetTitle

GetAtoms

NewAtom

Sweep

GetBond

NewBond

UnCompress

GetBonds

NewGroup

GetCoords

NumAtoms

The following methods are publicly inherited from OEMCMolBase:

DeleteConf

GetMCMolTitle

PushActive

DeleteConfs

IsDeleted

SetActive

GetActive

NewConf

SweepConfs

GetConf

NumConfs

GetConfs

OrderConfs

GetMaxConfIdx

PopActive

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

Constructors

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

Default and copy constructors.

type

The type of the molecule from the OEMCMolType namespace.

operator=

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

Assignment operators.

operator OEMCMolBase &

operator const OEMCMolBase &() const
operator OEMCMolBase &()

ClearBase

void ClearBase()

ClearMCMol

void ClearMCMol()

ClearMolBase

void ClearMolBase()

MCMol

const OEMCMolBase &MCMol() const
      OEMCMolBase &MCMol()

SCMol

const OEMolBase &SCMol() const
      OEMolBase &SCMol()