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EnergyCalculator Member List

This is the complete list of members for EnergyCalculator, including all inherited members.

acceptsIons() const | EnergyCalculator | virtual
acceptsRadicals() const | EnergyCalculator | virtual
acceptsUnitCell() const | EnergyCalculator | virtual
appendError(const std::string &errorString, bool newLine=true) const | EnergyCalculator | protected
cleanGradients(Eigen::VectorXd &grad) | EnergyCalculator |
constraintEnergies(const Eigen::VectorXd &x) | EnergyCalculator |
constraintGradients(const Eigen::VectorXd &x, Eigen::VectorXd &grad) | EnergyCalculator |
constraints() const | EnergyCalculator |
description() const =0 | EnergyCalculator | pure virtual
elements() const =0 | EnergyCalculator | pure virtual
EnergyCalculator()=default (defined in EnergyCalculator) | EnergyCalculator |
evaluate(const Eigen::VectorXd &x, Eigen::VectorXd *grad=nullptr) | EnergyCalculator | 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) | EnergyCalculator | virtual
hessian(const Eigen::VectorXd &x, Eigen::MatrixXd &hess) | EnergyCalculator | virtual
identifier() const =0 | EnergyCalculator | pure virtual
m_angleConstraints (defined in EnergyCalculator) | EnergyCalculator | protected
m_distanceConstraints (defined in EnergyCalculator) | EnergyCalculator | protected
m_mask (defined in EnergyCalculator) | EnergyCalculator | protected
m_outOfPlaneConstraints (defined in EnergyCalculator) | EnergyCalculator | protected
m_torsionConstraints (defined in EnergyCalculator) | EnergyCalculator | protected
mask() const | EnergyCalculator |
name() const =0 | EnergyCalculator | pure virtual
newInstance() const =0 | EnergyCalculator | pure virtual
setConstraints(const std::vector< Core::Constraint > &constraints) (defined in EnergyCalculator) | EnergyCalculator |
setMask(Eigen::VectorXd mask) | EnergyCalculator |
setMolecule(Core::Molecule *mol)=0 | EnergyCalculator | pure virtual
setUserOptions(const std::string &optionsJson) | EnergyCalculator | virtual
userOptions() const | EnergyCalculator | virtual
value(const Eigen::VectorXd &x)=0 | EnergyCalculator | pure virtual
~EnergyCalculator()=default (defined in EnergyCalculator) | EnergyCalculator | virtual