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(TVector &grad) | EnergyCalculator | |
| constraintEnergies(const TVector &x) | EnergyCalculator | |
| constraintGradients(const TVector &x, TVector &grad) | EnergyCalculator | |
| constraints() const | EnergyCalculator | |
| description() const =0 | EnergyCalculator | pure virtual |
| elements() const =0 | EnergyCalculator | pure virtual |
| EnergyCalculator()=default (defined in EnergyCalculator) | EnergyCalculator | |
| gradient(const TVector &x, TVector &grad) override | EnergyCalculator | |
| 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 |
| 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)=0 | EnergyCalculator | pure virtual |
| ~EnergyCalculator() override=default (defined in EnergyCalculator) | EnergyCalculator |
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