OETorsionScanOptions¶
class OETorsionScanOptions : public OESystem::OEOptions
This class represents OETorsionScanOptions.
See also
OETorsionScanResult class
OETorsionScan
function
Constructors¶
OETorsionScanOptions()
OETorsionScanOptions(const OETorsionScanOptions &)
Default and copy constructors.
GetDelta¶
double GetDelta() const
Returns the value of dihedral angle increase (in degrees) which is currently held in the OETorsionScanOptions object.
GetForceFieldType¶
unsigned int GetForceFieldType() const
Returns the type of force field which is currently held in the OETorsionScanOptions object.
GetForceField¶
const OEMolPotential::OEGenericFF2* GetForceField() const
Returns pointer to the user defined force field held in the OETorsionScanOptions
GetPenaltyForceConstant¶
double GetPenaltyForceConstant() const
Returns force constant for the dihedral angle constraint used for torsion scan.
GetSolvationType¶
unsigned int GetSolvationType() const
Returns the type of solvation model used for torsion scan which is currently held in the OETorsionScanOptions object.
GetUserDefinedAngles¶
std::vector<double> GetUserDefinedAngles() const
Returns vector of user defined dihedral angles for which torsion scan will be done.
GetUseSinglePointPB¶
bool GetUseSinglePointPB() const
Returns true
if the OETorsionScanOptions object is set correcting the
torsion scan with a PB solvation energy.
SetDelta¶
bool SetDelta(double delta)
Determines the number of points in that is \((360.0/delta+1)\) in the
\([0.0^{\circ}, 360.0^{\circ}]\) range for the scan.
Minimum and maximum values are 0.1
and 60.0
degrees respectively. The default value
is 5.0
degrees. When the given value of delta
is outside the range, false
is returned.
SetForceField¶
bool SetForceField(OEMolPotential::OEGenericFF2& user_ff)
Sets user defined force field which will be used for torsion scan.
SetForceFieldType¶
bool SetForceFieldType(unsigned int type)
Selects the force field for the scan. The allowed values for parameter type
are
OEForceFieldType::MMFF94S
(default),
OEForceFieldType::MMFF94
,
OEForceFieldType::SMIRNOFF99FROSST
,
OEForceFieldType::PARSLEY_OPENFF100
,
OEForceFieldType::PARSLEY_OPENFF111
and
OEForceFieldType::PARSLEY_OPENFF121
.
Method returns false
if other than the above values are passed.
SetSolvationType¶
bool SetSolvationType(unsigned int type)
Selects the solvation model used for the scan. The allowed values of type
are:
OESolventModel::NoSolv
(vacuum) and
OESolventModel::Sheffield
(aqueous solution, default).
Method returns false
if invalid solvation model is passed.
SetPenaltyForceConstant¶
bool SetPenaltyForceConstant(double pfc)
Overwrites a default value (1e4
) for force constant in dihedral angle constraint
used for torsion scan. Although for most molecules a default value works fine, in some
cases a molecular torsion might be overconstrained or underconstrained. This method
allows to avoid those two extremes. Method returns false
if invalid value of force
constant is passed.
SetUserDefinedAngles¶
bool SetUserDefinedAngles(const std::vector<double>& angles)
Takes a vector of user selected dihedral angles (in deg) for which torsion scan will be
done. Vector passed as argument should contain at least 2 values, otherwise false
is returned.
SetUseSinglePointPB¶
bool SetUseSinglePointPB(bool usePB)
Corrects the final scan values with a PB solvation energy, when the solvation model
is set to OESolventModel::Sheffield
(see OETorsionScanOptions::SetSolvationType
). Method returns
false
if the solvation model is not correctly set.