Molassembler  3.0.0
Molecule graph and conformer library
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Common.h File Reference

Data types common to optimizers. More...

#include <Eigen/Core>
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Data Structures

struct  Scine::Molassembler::Temple::Optimization::FloatUpdateBuffer< FloatType >
 
struct  Scine::Molassembler::Temple::Optimization::EigenUpdateBuffer< EigenType >
 
struct  Scine::Molassembler::Temple::Optimization::NegateFunction< FloatType, VectorType, UpdateFunction >
 

Namespaces

 Scine::Molassembler
 Central library namespace.
 
 Scine::Molassembler::Temple
 Template shorthands, optimizers and constexpr data types.
 
 Scine::Molassembler::Temple::Optimization
 Functionality common to multiple optimizers.
 

Functions

template<typename VectorType , typename UpdateFunction >
auto Scine::Molassembler::Temple::Optimization::negateFunction (UpdateFunction &&fn)
 
template<typename Function , typename FloatType >
auto Scine::Molassembler::Temple::Optimization::numericalGradient (Function &&function, const Eigen::Matrix< FloatType, Eigen::Dynamic, 1 > &parameters)
 
template<typename Function , typename FloatType >
auto Scine::Molassembler::Temple::Optimization::numericalHessian (Function &&function, const Eigen::Matrix< FloatType, Eigen::Dynamic, 1 > &parameters)
 

Detailed Description

Data types common to optimizers.