UFF Member List
This is the complete list of members for UFF, including all inherited members.
| acceptsIons() const override | UFF | virtual |
| acceptsRadicals() const override | UFF | virtual |
| acceptsUnitCell() const | EnergyCalculator | virtual |
| angleEnergy(const Eigen::VectorXd &x) (defined in UFF) | UFF | |
| angleGradient(const Eigen::VectorXd &x, Eigen::VectorXd &grad) (defined in UFF) | UFF | |
| appendError(const std::string &errorString, bool newLine=true) const | EnergyCalculator | protected |
| bondEnergy(const Eigen::VectorXd &x) (defined in UFF) | UFF | |
| bondGradient(const Eigen::VectorXd &x, Eigen::VectorXd &grad) (defined in UFF) | UFF | |
| cleanGradients(TVector &grad) | EnergyCalculator | |
| constraintEnergies(const TVector &x) | EnergyCalculator | |
| constraintGradients(const TVector &x, TVector &grad) | EnergyCalculator | |
| constraints() const | EnergyCalculator | |
| d (defined in UFF) | UFF | protected |
| description() const override | UFF | virtual |
| elements() const override | UFF | virtual |
| EnergyCalculator()=default (defined in EnergyCalculator) | EnergyCalculator | |
| gradient(const Eigen::VectorXd &x, Eigen::VectorXd &grad) override (defined in UFF) | UFF | |
| Avogadro::Calc::EnergyCalculator::gradient(const TVector &x, TVector &grad) override | EnergyCalculator | |
| identifier() const override | UFF | virtual |
| m_angleConstraints (defined in EnergyCalculator) | EnergyCalculator | protected |
| m_distanceConstraints (defined in EnergyCalculator) | EnergyCalculator | protected |
| m_elements (defined in UFF) | UFF | protected |
| m_mask (defined in EnergyCalculator) | EnergyCalculator | protected |
| m_molecule (defined in UFF) | UFF | protected |
| m_outOfPlaneConstraints (defined in EnergyCalculator) | EnergyCalculator | protected |
| m_torsionConstraints (defined in EnergyCalculator) | EnergyCalculator | protected |
| mask() const | EnergyCalculator | |
| name() const override | UFF | virtual |
| newInstance() const override | UFF | virtual |
| oopEnergy(const Eigen::VectorXd &x) (defined in UFF) | UFF | |
| oopGradient(const Eigen::VectorXd &x, Eigen::VectorXd &grad) (defined in UFF) | UFF | |
| setConfiguration(Core::VariantMap &config) | EnergyCalculator | virtual |
| setConstraints(const std::vector< Core::Constraint > &constraints) (defined in EnergyCalculator) | EnergyCalculator | |
| setMask(TVector mask) | EnergyCalculator | |
| setMolecule(Core::Molecule *mol) override | UFF | virtual |
| torsionEnergy(const Eigen::VectorXd &x) (defined in UFF) | UFF | |
| torsionGradient(const Eigen::VectorXd &x, Eigen::VectorXd &grad) (defined in UFF) | UFF | |
| UFF() (defined in UFF) | UFF | |
| value(const Eigen::VectorXd &x) override (defined in UFF) | UFF | |
| vdwEnergy(const Eigen::VectorXd &x) (defined in UFF) | UFF | |
| vdwGradient(const Eigen::VectorXd &x, Eigen::VectorXd &grad) (defined in UFF) | UFF | |
| ~EnergyCalculator() override=default (defined in EnergyCalculator) | EnergyCalculator | |
| ~UFF() override (defined in UFF) | UFF |
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