OpenMD 3.0
Molecular Dynamics in the Open
Loading...
Searching...
No Matches
OpenMD::BoxObjectiveFunction Class Reference
+ Inheritance diagram for OpenMD::BoxObjectiveFunction:

Public Member Functions

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

Detailed Description

Definition at line 56 of file BoxObjectiveFunction.hpp.

Constructor & Destructor Documentation

◆ BoxObjectiveFunction()

OpenMD::BoxObjectiveFunction::BoxObjectiveFunction ( SimInfo * info,
ForceManager * forceMan )

Definition at line 51 of file BoxObjectiveFunction.cpp.

Member Function Documentation

◆ gradient()

void OpenMD::BoxObjectiveFunction::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 84 of file BoxObjectiveFunction.cpp.

References OpenMD::SimInfo::getSnapshotManager().

◆ setInitialCoords()

DynamicVector< RealType > OpenMD::BoxObjectiveFunction::setInitialCoords ( )

Definition at line 196 of file BoxObjectiveFunction.cpp.

◆ value()

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

method to overload to compute the objective function value in x

Implements QuantLib::ObjectiveFunction.

Definition at line 69 of file BoxObjectiveFunction.cpp.

References OpenMD::SimInfo::getSnapshotManager().

◆ valueAndGradient()

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

method to overload to compute grad_f, the first derivative

Reimplemented from QuantLib::ObjectiveFunction.

Definition at line 100 of file BoxObjectiveFunction.cpp.

References OpenMD::SimInfo::getSnapshotManager().


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