RDKit: BFGSOpt.h File Reference

| RDKit Open-source cheminformatics and machine learning.

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Namespaces | Functions | Variables
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

## 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.