Gromacs  2021.5
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
Classes | Functions
optimization.h File Reference
#include <functional>
#include <vector>
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/real.h"
+ Include dependency graph for optimization.h:
+ This graph shows which files directly or indirectly include this file:

Description

Declare function optimization routines.

Author
Christian Blau blau@.nosp@m.kth..nosp@m.se

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...