Gromacs
2025.0-dev-20241029-e106fce
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#include <functional>
#include <vector>
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/real.h"
Declare function optimization routines.
Classes | |
struct | gmx::OptimisationResult |
Compiles results of an a function optimisation. More... | |
Functions | |
OptimisationResult | gmx::nelderMead (const std::function< real(ArrayRef< const real >)> &functionToMinimize, ArrayRef< const real > initialGuess, real minimumRelativeSimplexLength=1e-8, int maxSteps=10'000) |
Derivative-free downhill simplex optimisation. More... | |