OETorDriveOptions

class OETorDriveOptions

This class provides an interface to setup options required for generating ensemble of molecule conformers by torsion driving from an initial 3D structure of a molecule.

See also

The OETorDriveOptions class defines the following public methods:

Constructors

OETorDriveOptions()
OETorDriveOptions(const OETorDriveOptions &)

Default and copy constructors.

operator=

  OETorDriveOptions &operator=(const OETorDriveOptions &)

Assignment operator.

ExceedsMaxRotors

bool ExceedsMaxRotors(const OEChem::OEMolBase&) const

Method checks if the number of rotors in the molecule is within the currently specified limit. See SetMaxRotors method.

GetCommentEnergy

bool GetCommentEnergy() const

See SetCommentEnergy method.

GetForceField

const OEForceField* GetForceFieldType() const

See SetForceField method.

GetMaxRotors

unsigned int GetMaxRotors() const

See SetMaxRotors method.

GetMaxSearchTime

double GetMaxSearchTime() const

See SetMaxSearchTime method.

GetRotorOffset

bool GetRotorOffset() const

See SetRotorOffset method.

GetRotorPredicate

const OESystem::OEUnaryPredicate<OEChem::OEBondBase>* GetRotorPredicate() const

See SetRotorPredicate method.

GetSDEnergy

bool GetSDEnergy() const

See SetSDEnergy method.

GetTorLib

const OETorLib* GetTorLib() const

See SetTorLib method.

GetUseGPU

bool GetUseGPU() const

See SetUseGPU method.

SetCommentEnergy

bool SetCommentEnergy(const bool)

Sets whether to add conformer energy in kcal/mol into the comments that appear if the output is written to a MOL2 file. If true, the comment energy is written. Default: False.

SetForceField

bool SetForceField(const unsigned)
bool SetForceField(const std::string&)

Sets the force field used for torsion driving. The first overload takes an unsigned from the OEMMFFSheffieldFFType namespace, and the second overload takes corresponding string values. Method returns false when the invalid selection is chosen, true otherwise. Default: OEMMFFSheffieldFFType_MMFF94Smod_NOESTAT

SetMaxRotors

bool SetMaxRotors(const unsigned int)

Sets the limit of molecule with maximum number of rotors that would be handled by torsion driving. If a value of 9999 or higher is defined, this limit is ignored. Default: 9999.

SetMaxSearchTime

bool SetMaxSearchTime(const double)

Sets the maximum time that should be spent for torsion driving a molecule, in units of seconds. Default: 120.0 sec.

SetRotorOffset

bool SetRotorOffset(const bool)

Sets whether the rotor offset compression should be turned on. Turning on the rotor offset compression reduces the space required when saved in an OEB files. Default: False.

SetRotorPredicate

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

Sets the predicate that is used to decide whether a bond is rotatable.

SetSDEnergy

bool SetSDEnergy(const bool)

Sets whether the conformer energy in kcal/mol should be stored as SD data. Default: False.

SetTorLib

bool SetTorLib(const unsigned)
bool setTorLib(const std::string&)
bool SetTorLib(const OETorLib&)

Sets the torsion library that is used for torsion driving. The first overload takes an unsigned from the OETorLibType namespace, and the second overload takes the corresponding string values. Default: OETorLibType_Original

See also

SetUseGPU

void SetUseGPU(const bool)

Sets whether to use the GPU implementation for torsion driving, aka GPU-OMEGA. Default is true however, if no GPU is detected on your system Omega will fall back to the CPU implementation. GPU-OMEGA is only available with the default forcefield OEMMFFSheffieldFFType_MMFF94Smod_NOESTAT.