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 override | UFF | 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(Eigen::VectorXd &grad) | EnergyCalculator | |
| constraintEnergies(const Eigen::VectorXd &x) | EnergyCalculator | |
| constraintGradients(const Eigen::VectorXd &x, Eigen::VectorXd &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 | |
| evaluate(const Eigen::VectorXd &x, Eigen::VectorXd *grad) override | UFF | virtual |
| finiteGradient(const Eigen::VectorXd &x, Eigen::VectorXd &grad, int accuracy=0) | EnergyCalculator | |
| finiteHessian(const Eigen::VectorXd &x, Eigen::MatrixXd &hess, int accuracy=0) | EnergyCalculator | |
| gradient(const Eigen::VectorXd &x, Eigen::VectorXd &grad) override | UFF | virtual |
| hessian(const Eigen::VectorXd &x, Eigen::MatrixXd &hess) | EnergyCalculator | virtual |
| 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 | |
| setConstraints(const std::vector< Core::Constraint > &constraints) (defined in EnergyCalculator) | EnergyCalculator | |
| setMask(Eigen::VectorXd mask) | EnergyCalculator | |
| setMolecule(Core::Molecule *mol) override | UFF | virtual |
| setUserOptions(const std::string &optionsJson) | EnergyCalculator | 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 | |
| userOptions() const | EnergyCalculator | virtual |
| value(const Eigen::VectorXd &x) override | UFF | virtual |
| vdwEnergy(const Eigen::VectorXd &x) (defined in UFF) | UFF | |
| vdwGradient(const Eigen::VectorXd &x, Eigen::VectorXd &grad) (defined in UFF) | UFF | |
| ~EnergyCalculator()=default (defined in EnergyCalculator) | EnergyCalculator | virtual |
| ~UFF() override (defined in UFF) | UFF |
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