OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::FluctuatingChargeObjectiveFunction Class Reference

#include <FluctuatingChargeObjectiveFunction.hpp>

Inheritance diagram for OpenMD::FluctuatingChargeObjectiveFunction:
QuantLib::ObjectiveFunction

Public Member Functions

 FluctuatingChargeObjectiveFunction (SimInfo *info, ForceManager *forceMan, FluctuatingChargeConstraints *fqConstraints)
 
RealType value (const DynamicVector< RealType > &x)
 method to overload to compute the objective function value in x More...
 
void gradient (DynamicVector< RealType > &grad, const DynamicVector< RealType > &x)
 method to overload to compute grad_f, the first derivative of More...
 
RealType valueAndGradient (DynamicVector< RealType > &grad, const DynamicVector< RealType > &x)
 method to overload to compute grad_f, the first derivative More...
 
DynamicVector< RealType > setInitialCoords ()
 
- Public Member Functions inherited from QuantLib::ObjectiveFunction
virtual ~ObjectiveFunction ()
 
virtual RealType finiteDifferenceEpsilon () const
 Default epsilon for finite difference method : More...
 

Private Member Functions

void setCoor (const DynamicVector< RealType > &x) const
 
void getGrad (DynamicVector< RealType > &grad)
 

Private Attributes

SimInfoinfo_
 
ForceManagerforceMan_
 
FluctuatingChargeConstraintsfqConstraints_
 
Thermo thermo
 

Detailed Description

Definition at line 53 of file FluctuatingChargeObjectiveFunction.hpp.

Constructor & Destructor Documentation

◆ FluctuatingChargeObjectiveFunction()

OpenMD::FluctuatingChargeObjectiveFunction::FluctuatingChargeObjectiveFunction ( SimInfo info,
ForceManager forceMan,
FluctuatingChargeConstraints fqConstraints 
)

Definition at line 47 of file FluctuatingChargeObjectiveFunction.cpp.

Member Function Documentation

◆ getGrad()

◆ gradient()

void OpenMD::FluctuatingChargeObjectiveFunction::gradient ( DynamicVector< RealType > &  grad,
const DynamicVector< RealType > &  x 
)
virtual

method to overload to compute grad_f, the first derivative of

Reimplemented from QuantLib::ObjectiveFunction.

Definition at line 68 of file FluctuatingChargeObjectiveFunction.cpp.

References OpenMD::FluctuatingChargeConstraints::applyConstraints(), OpenMD::ForceManager::calcForces(), forceMan_, fqConstraints_, getGrad(), and setCoor().

◆ setCoor()

◆ setInitialCoords()

◆ value()

RealType OpenMD::FluctuatingChargeObjectiveFunction::value ( const DynamicVector< RealType > &  x)
virtual

◆ valueAndGradient()

RealType OpenMD::FluctuatingChargeObjectiveFunction::valueAndGradient ( DynamicVector< RealType > &  grad,
const DynamicVector< RealType > &  x 
)
virtual

Member Data Documentation

◆ forceMan_

ForceManager* OpenMD::FluctuatingChargeObjectiveFunction::forceMan_
private

Definition at line 72 of file FluctuatingChargeObjectiveFunction.hpp.

Referenced by gradient(), value(), and valueAndGradient().

◆ fqConstraints_

FluctuatingChargeConstraints* OpenMD::FluctuatingChargeObjectiveFunction::fqConstraints_
private

Definition at line 73 of file FluctuatingChargeObjectiveFunction.hpp.

Referenced by gradient(), and valueAndGradient().

◆ info_

SimInfo* OpenMD::FluctuatingChargeObjectiveFunction::info_
private

◆ thermo

Thermo OpenMD::FluctuatingChargeObjectiveFunction::thermo
private

Definition at line 74 of file FluctuatingChargeObjectiveFunction.hpp.


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