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

#include <PotentialEnergyObjectiveFunction.hpp>

Inheritance diagram for OpenMD::PotentialEnergyObjectiveFunction:
QuantLib::ObjectiveFunction

Public Member Functions

 PotentialEnergyObjectiveFunction (SimInfo *info, ForceManager *forceMan)
 
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_
 
Shakeshake_
 
FluctuatingChargeConstraintsfqConstraints_
 
Thermo thermo
 
bool usingRattle_
 
bool hasFlucQ_
 

Detailed Description

Definition at line 55 of file PotentialEnergyObjectiveFunction.hpp.

Constructor & Destructor Documentation

◆ PotentialEnergyObjectiveFunction()

Member Function Documentation

◆ getGrad()

◆ gradient()

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

◆ setCoor()

◆ setInitialCoords()

◆ value()

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

◆ valueAndGradient()

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

Member Data Documentation

◆ forceMan_

ForceManager* OpenMD::PotentialEnergyObjectiveFunction::forceMan_
private

Definition at line 77 of file PotentialEnergyObjectiveFunction.hpp.

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

◆ fqConstraints_

FluctuatingChargeConstraints* OpenMD::PotentialEnergyObjectiveFunction::fqConstraints_
private

◆ hasFlucQ_

bool OpenMD::PotentialEnergyObjectiveFunction::hasFlucQ_
private

◆ info_

SimInfo* OpenMD::PotentialEnergyObjectiveFunction::info_
private

◆ shake_

Shake* OpenMD::PotentialEnergyObjectiveFunction::shake_
private

◆ thermo

Thermo OpenMD::PotentialEnergyObjectiveFunction::thermo
private

Definition at line 80 of file PotentialEnergyObjectiveFunction.hpp.

Referenced by value(), and valueAndGradient().

◆ usingRattle_

bool OpenMD::PotentialEnergyObjectiveFunction::usingRattle_
private

Definition at line 81 of file PotentialEnergyObjectiveFunction.hpp.


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