BFGSOpt.h File Reference

#include <RDGeneral/export.h>
#include <cmath>
#include <RDGeneral/Invariant.h>
#include <GraphMol/Trajectory/Snapshot.h>
#include <cstring>
#include <vector>
#include <algorithm>

Go to the source code of this file.

Namespaces
namespace	BFGSOpt

Macros
#define	CLEANUP()

Functions
template<typename EnergyFunctor >
void	BFGSOpt::linearSearch (unsigned int dim, double *oldPt, double oldVal, double *grad, double *dir, double *newPt, double &newVal, EnergyFunctor func, double maxStep, int &resCode)
	Do a Quasi-Newton minimization along a line.
template<typename EnergyFunctor , typename GradientFunctor >
int	BFGSOpt::minimize (unsigned int dim, double *pos, double gradTol, unsigned int &numIters, double &funcVal, EnergyFunctor func, GradientFunctor gradFunc, unsigned int snapshotFreq, RDKit::SnapshotVect *snapshotVect, double funcTol=TOLX, unsigned int maxIts=MAXITS)
	Do a BFGS minimization of a function.
template<typename EnergyFunctor , typename GradientFunctor >
int	BFGSOpt::minimize (unsigned int dim, double *pos, double gradTol, unsigned int &numIters, double &funcVal, EnergyFunctor func, GradientFunctor gradFunc, double funcTol=TOLX, unsigned int maxIts=MAXITS)
	Do a BFGS minimization of a function.

Variables
RDKIT_OPTIMIZER_EXPORT int	BFGSOpt::HEAD_ONLY_LIBRARY
RDKIT_OPTIMIZER_EXPORT int	BFGSOpt::REALLY_A_HEADER_ONLY_LIBRARY
const double	BFGSOpt::FUNCTOL
	Default tolerance for function convergence in the minimizer.
const double	BFGSOpt::MOVETOL
	Default tolerance for x changes in the minimizer.
const int	BFGSOpt::MAXITS = 200
	Default maximum number of iterations.
const double	BFGSOpt::EPS = 3e-8
	Default gradient tolerance in the minimizer.
const double	BFGSOpt::TOLX
	Default direction vector tolerance in the minimizer.
const double	BFGSOpt::MAXSTEP = 100.0
	Default maximum step size in the minimizer.

Macro Definition Documentation

CLEANUP

#define CLEANUP

(

)

Value:

  {                      \
    delete[] grad;       \
    delete[] dGrad;      \
    delete[] hessDGrad;  \
    delete[] newPos;     \
    delete[] xi;         \
    delete[] invHessian; \
  }

Definition at line 158 of file BFGSOpt.h.

Referenced by BFGSOpt::minimize().