Avogadro::Calc::UFF#
-
class UFF : public EnergyCalculator#
Public Functions
-
UFF()#
-
~UFF() override#
-
inline virtual UFF *newInstance() const override#
Create a new instance of the model. Ownership passes to the caller.
-
inline virtual std::string identifier() const override#
- Returns:
a unique identifier for this calculator.
-
inline virtual std::string name() const override#
- Returns:
A short translatable name for this method (e.g., MMFF94, UFF, etc.)
-
inline virtual std::string description() const override#
- Returns:
a description of the method
-
inline virtual Core::Molecule::ElementMask elements() const override#
Indicate if your method only treats a subset of elements.
- Returns:
an element mask corresponding to the defined subset
-
Real value(const Eigen::VectorXd &x) override#
-
void gradient(const Eigen::VectorXd &x, Eigen::VectorXd &grad) override#
-
inline virtual bool acceptsIons() const override#
Indicate if your method can handle ions Many methods only treat neutral systems, either a neutral molecule or a neutral unit cell.
- Returns:
true if ions are supported
-
inline virtual bool acceptsRadicals() const override#
Indicate if your method can handle radicals Most methods only treat closed-shell molecules.
- Returns:
true if radicals are supported
-
inline virtual bool acceptsUnitCell() const override#
Indicate if your method can handle unit cells.
- Returns:
true if unit cells are supported
-
Real bondEnergy(const Eigen::VectorXd &x)#
-
Real angleEnergy(const Eigen::VectorXd &x)#
-
Real oopEnergy(const Eigen::VectorXd &x)#
-
Real torsionEnergy(const Eigen::VectorXd &x)#
-
Real vdwEnergy(const Eigen::VectorXd &x)#
-
void bondGradient(const Eigen::VectorXd &x, Eigen::VectorXd &grad)#
-
void angleGradient(const Eigen::VectorXd &x, Eigen::VectorXd &grad)#
-
void oopGradient(const Eigen::VectorXd &x, Eigen::VectorXd &grad)#
-
void torsionGradient(const Eigen::VectorXd &x, Eigen::VectorXd &grad)#
-
void vdwGradient(const Eigen::VectorXd &x, Eigen::VectorXd &grad)#
-
UFF()#