Subsections

7.1 OEOmega

class OEOmega

This class represents OEOmega

7.1.2 operator bool

operator bool() const

7.1.3 operator()

bool operator()(OEChem::OEMCMolBase &mol,
                const OESystem::OEUnaryPredicate< OEChem::OEAtomBase > *fixed=0)

7.1.4 AddFragLib

void AddFragLib(OEPlatform::oeistream &)
void AddFragLib(const  std::string &)
void AddFragLib()

Add an external fraglib. This will be used in addition to the built-in fraglib. To use only this fraglib, call ClearFragLibs first.

7.1.5 ClearFixFile

void ClearFixFile()

Clears out the fragment that has been restrained. This allows the OEOmega object to be used in an unrestrained manner after it had previously been used with a fixed fragment.

7.1.6 ClearFragLibs

void ClearFragLibs()

Clear all fraglibs from the OEOmega object.

7.1.7 GetBuildForceField

std::string GetBuildForceField() const

Returns the text name of the forcefield currenlty set for building structures from 1D/2D to 3D.

7.1.8 GetCanonOrder

bool GetCanonOrder() const

Return the state of the canon order flag. If true, OEOmega will order atoms into canonical order before any other calculations.

7.1.9 GetCommentEnergy

bool GetCommentEnergy() const

Get the state of the comment energy flag. If true, OEOmega will place conformer energy into the comments that appear if the output is written to a MOL2 file.

7.1.10 GetDielectric

double GetDielectric() const

7.1.11 GetEnergyRange

std::vector< double > GetEnergyRange() const

7.1.12 GetEnergyWindow

double GetEnergyWindow() const

7.1.13 GetEnumNitrogen

bool GetEnumNitrogen() const

7.1.14 GetEnumRing

bool GetEnumRing() const

Get the state of the enum ring flag. If true, OEOmega will enumerate alterate ring conformtations as part of the conformer search.

7.1.15 GetExponent

double GetExponent() const

7.1.16 GetFixDeleteH

bool GetFixDeleteH() const

Get the state of the fix delete H flag. If true, hydrogens will be stripped from the fix file molecule before it is used to match input structures.

7.1.17 GetFixMaxMatch

unsigned int GetFixMaxMatch() const

Get the state of the fix max match flag. This value controls the max number of different substructure search matches will be used. Only matters if the fixfile has more than one subsearch match in the input molecules.

7.1.18 GetFixMol

const  OEChem::OEMolBase &GetFixMol() const

Get a reference to the internal fixmol. If you need to change it, you have to copy it out and then re-set it with SetFixMol.

7.1.19 GetFixRMS

double GetFixRMS() const

7.1.20 GetFixSubSearch

const  OEChem::OESubSearch &GetFixSubSearch() const

7.1.21 GetFixUniqueMatch

bool GetFixUniqueMatch() const

7.1.22 GetFromCT

bool GetFromCT() const

7.1.23 GetIncludeInput

bool GetIncludeInput() const

7.1.24 GetMaxConfGen

unsigned int GetMaxConfGen() const

7.1.25 GetMaxConfRange

std::vector< unsigned int > GetMaxConfRange() const

7.1.26 GetMaxConfs

unsigned int GetMaxConfs() const

7.1.27 GetMaxRotors

int GetMaxRotors() const

7.1.28 GetMaxSearchTime

double GetMaxSearchTime() const

7.1.29 GetRMSRange

std::vector< double > GetRMSRange() const

7.1.30 GetRMSThreshold

double GetRMSThreshold() const

7.1.31 GetRangeIncrement

unsigned int GetRangeIncrement() const

7.1.32 GetRotorOffset

bool GetRotorOffset() const

7.1.33 GetSDEnergy

bool GetSDEnergy() const

7.1.34 GetSearchForceField

std::string GetSearchForceField() const

7.1.35 GetTorsionDrive

bool GetTorsionDrive() const

7.1.36 GetWarts

bool GetWarts() const

7.1.37 SetBuildForceField

bool SetBuildForceField(const  std::string &)

7.1.38 SetCanonOrder

void SetCanonOrder(bool)

7.1.39 SetCommentEnergy

void SetCommentEnergy(bool)

7.1.40 SetDielectric

void SetDielectric(double dielectric)

7.1.41 SetEnergyRange

void SetEnergyRange(const  std::string &rangeString)
void SetEnergyRange(const  std::vector< double > &)

7.1.42 SetEnergyWindow

void SetEnergyWindow(double)

7.1.43 SetEnumNitrogen

void SetEnumNitrogen(bool)

7.1.44 SetEnumRing

void SetEnumRing(bool)

7.1.45 SetExponent

void SetExponent(double exponent)

7.1.46 SetFixDeleteH

void SetFixDeleteH(bool)

7.1.47 SetFixFile

void SetFixFile(OEChem::oemolistream &, unsigned int aopts=OEChem::OEExprOpts::DefaultAtoms, unsigned int bopts=OEChem::OEExprOpts::DefaultBonds)

7.1.48 SetFixMaxMatch

void SetFixMaxMatch(unsigned int)

7.1.49 SetFixMol

void SetFixMol(const  OEChem::OEMolBase &, unsigned int aopts=OEChem::OEExprOpts::DefaultAtoms, unsigned int bopts=OEChem::OEExprOpts::DefaultBonds)

7.1.50 SetFixQuery

void SetFixQuery(const  OEChem::OESubSearch &)

7.1.51 SetFixRMS

void SetFixRMS(double)

7.1.52 SetFixUniqueMatch

void SetFixUniqueMatch(bool)

7.1.53 SetFromCT

void SetFromCT(bool)

7.1.54 SetIncludeInput

void SetIncludeInput(bool)

7.1.55 SetMaxConfGen

void SetMaxConfGen(unsigned int)

7.1.56 SetMaxConfRange

void SetMaxConfRange(const  std::vector< unsigned int > &)
void SetMaxConfRange(const  std::string &rangeString)

7.1.57 SetMaxConfs

void SetMaxConfs(unsigned int)

7.1.58 SetMaxRotors

void SetMaxRotors(int)

7.1.59 SetMaxSearchTime

void SetMaxSearchTime(double)

7.1.60 SetRMSRange

void SetRMSRange(const  std::vector< double > &)
void SetRMSRange(const  std::string &rangeString)

7.1.61 SetRMSThreshold

void SetRMSThreshold(double)

7.1.62 SetRangeIncrement

void SetRangeIncrement(unsigned int)

7.1.63 SetRotorOffset

void SetRotorOffset(bool)

7.1.64 SetRotorPredicate

void SetRotorPredicate(const  OESystem::OEUnaryPredicate< OEChem::OEBondBase > &pred)

7.1.65 SetSDEnergy

void SetSDEnergy(bool)

7.1.66 SetSearchForceField

bool SetSearchForceField(const  std::string &)

7.1.67 SetTorsionDrive

void SetTorsionDrive(bool)

7.1.68 SetTorsionLibrary

void SetTorsionLibrary(const  std::string &)
void SetTorsionLibrary(OEPlatform::oeistream &)

7.1.69 SetWarts

void SetWarts(bool)

				OMEGA C++ Toolkit

				OMEGA C++ Toolkit