Molassembler  1.0.0
Molecule graph and conformer library
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Data Structures | Public Types | Static Public Member Functions
Scine::Molassembler::Temple::SO3NelderMead< FloatType > Struct Template Reference

Nelder-Mead optimization on SO(3) manifold. More...

#include <SO3NelderMead.h>

Data Structures

struct  IndexValuePair
 
struct  Manifold
 
struct  OptimizationReturnType
 Type returned from an optimization. More...
 
struct  Parameters
 Four 3x3 matrices form the simplex vertices. More...
 

Public Types

using Matrix = Eigen::Matrix< FloatType, 3, 3 >
 

Static Public Member Functions

static Parameters randomParameters ()
 
static FloatType valueStandardDeviation (const std::vector< IndexValuePair > &sortedPairs)
 
template<typename UpdateFunction >
static void shrink (Parameters &points, std::vector< IndexValuePair > &values, UpdateFunction &&function)
 
static void replaceWorst (std::vector< IndexValuePair > &sortedPairs, const Matrix &newVertex, const FloatType newValue, Parameters &vertices)
 
template<typename UpdateFunction , typename Checker >
static OptimizationReturnType minimize (Parameters &points, UpdateFunction &&function, Checker &&check)
 

Detailed Description

template<typename FloatType = double>
struct Scine::Molassembler::Temple::SO3NelderMead< FloatType >

Nelder-Mead optimization on SO(3) manifold.

Template Parameters
FloatTypeType to represent floating point numbers
The documentation for this struct was generated from the following file: