OETorDriveOptions¶
class OETorDriveOptions : public OESystem::OEOptions
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
OETorDriver class
OETorLib class
Code Examples
- 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.
GetRotorPredicate¶
const OESystem::OEUnaryPredicate<OEChem::OEBondBase>* GetRotorPredicate() const
See SetRotorPredicate
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 file. 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
OETorLib class
OETorLibType
namespace
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
.