RDKit: BFGSOpt.h File Reference

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BFGSOpt.h File Reference
`#include <math.h>`
`#include <RDGeneral/Invariant.h>`
`#include <GraphMol/Trajectory/Snapshot.h>`
`#include <cstring>`
`#include <vector>`
`#include <algorithm>`

Go to the source code of this file.

## Namespaces
| 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. More...
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. More...
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. More...

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

## Macro Definition Documentation

#define CLEANUP | ( |  | ) |

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

Definition at line 149 of file BFGSOpt.h.

Referenced by BFGSOpt::minimize().