Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::MMParametrization::UpdateFunctionManager Class Reference
Inheritance diagram for Scine::MMParametrization::UpdateFunctionManager:
Inheritance graph
Collaboration diagram for Scine::MMParametrization::UpdateFunctionManager:
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Public Member Functions

 UpdateFunctionManager (ParametrizationData &data, std::shared_ptr< Utils::Settings > settings, ParameterToOptimize typeOfParameter)
 
void updateErrors (const Eigen::VectorXd &parameters, Eigen::VectorXd &errors) override
 Update the errors vector for the least squares optimization for a given parameter.
 
int getNumberOfDataPoints (const Eigen::VectorXd &parameters) const override
 This function returns the number of data points present in the least squares optimization, i.e., the number of Hessian elements for the parameter to be optimized and optionally 2 data points to implement constraints on the parameter.
 
MolecularMechanics::SfamParameters vectorToParameters (const Eigen::VectorXd &parameters)
 Function that converts the variables of the optimization to the parameters object.
 
Eigen::VectorXd parametersToVector (const MolecularMechanics::SfamParameters &parameters)
 Function that converts the parameters object to the variables of the optimization.
 
void setInitialParameters (Eigen::VectorXd initialParameters)
 Set the initial variables of the optimization (variables are MM parameters).
 
- Public Member Functions inherited from Scine::Utils::UpdateFunctionManagerBase
virtual void updateJacobian (const Eigen::VectorXd &parameters, Eigen::MatrixXd &jacobian)
 

Public Attributes

int hessianCounter
 
The documentation for this class was generated from the following files: