Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::MMParametrization::OptimizationSetup Class Reference

This class sets up the initial MM parameters. The force constants will be optimized after that. More...

#include <OptimizationSetup.h>

Collaboration diagram for Scine::MMParametrization::OptimizationSetup:
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Public Member Functions

 OptimizationSetup (ParametrizationData &data, std::shared_ptr< Utils::Settings > settings, Core::Log &log)
 Constructor.
 
void generateInitialParameters ()
 This function generates the initial MM parameters.
 

Static Public Member Functions

static double getImproperDihedralForceConstantForPlanarGroups ()
 Getter for the constant value that is used for the force constants of improper dihedrals.
 
static double getInitialImproperDihedralForceConstantForNonPlanarGroups ()
 Getter for the initial value that is used for the force constants of improper dihedrals of non-planar groups.
 
static double getInitialBondForceConstant ()
 Getter for the initial value that is used for the force constants of bonds.
 
static double getInitialAngleForceConstant ()
 Getter for the initial value that is used for the force constants of angles.
 
static double getInitialDihedralHalfBarrierHeight ()
 Getter for the initial value that is used for the force constants of dihedral angles.
 

Detailed Description

This class sets up the initial MM parameters. The force constants will be optimized after that.

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