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OpenMD 3.2
Molecular Dynamics in the Open
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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 : | |
Definition at line 59 of file BoxObjectiveFunction.hpp.
| OpenMD::BoxObjectiveFunction::BoxObjectiveFunction | ( | SimInfo * | info, |
| ForceManager * | forceMan ) |
Definition at line 54 of file BoxObjectiveFunction.cpp.
| OpenMD::BoxObjectiveFunction::~BoxObjectiveFunction | ( | ) |
Definition at line 72 of file BoxObjectiveFunction.cpp.
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virtual |
method to overload to compute grad_f, the first derivative of
Reimplemented from QuantLib::ObjectiveFunction.
Definition at line 91 of file BoxObjectiveFunction.cpp.
| DynamicVector< RealType > OpenMD::BoxObjectiveFunction::setInitialCoords | ( | ) |
Definition at line 202 of file BoxObjectiveFunction.cpp.
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virtual |
method to overload to compute the objective function value in x
Implements QuantLib::ObjectiveFunction.
Definition at line 76 of file BoxObjectiveFunction.cpp.
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virtual |
method to overload to compute grad_f, the first derivative
Reimplemented from QuantLib::ObjectiveFunction.
Definition at line 107 of file BoxObjectiveFunction.cpp.