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RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#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 | |
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. 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... | |
#define CLEANUP | ( | ) |
Definition at line 152 of file BFGSOpt.h.
Referenced by BFGSOpt::minimize().