occ::elastic_fit Namespace Reference

Classes
struct	ElasticFitInput
class	ElasticFitter
struct	FittingResults
struct	FittingSettings
struct	LJ
struct	LJ_A
class	LJ_AWrapper
class	LJWrapper
struct	MoleculeInput
struct	MonkhorstPack
struct	Morse
class	MorseWrapper
struct	PairInput
class	PES
class	PotentialBase

Enumerations
enum class	LinearSolverType { LU , SVD , QR , LDLT }
enum class	PotentialType { MORSE , LJ , LJ_A }

Functions
void	to_json (nlohmann::json &j, const MoleculeInput &m)
void	from_json (const nlohmann::json &j, MoleculeInput &m)
void	to_json (nlohmann::json &j, const PairInput &p)
void	from_json (const nlohmann::json &j, PairInput &p)
void	to_json (nlohmann::json &j, const ElasticFitInput &input)
void	from_json (const nlohmann::json &j, ElasticFitInput &input)
void	write_elastic_fit_json (const std::string &filename, const ElasticFitInput &input)
ElasticFitInput	read_elastic_fit_json (const std::string &filename)

Enumeration Type Documentation

LinearSolverType

enum class occ::elastic_fit::LinearSolverType

strong

Enumerator
LU
SVD
QR
LDLT

PotentialType

enum class occ::elastic_fit::PotentialType

strong

Enumerator
MORSE
LJ
LJ_A

Function Documentation

from_json() [1/3]

void occ::elastic_fit::from_json	(	const nlohmann::json &	j,
		ElasticFitInput &	input
	)

from_json() [2/3]

void occ::elastic_fit::from_json	(	const nlohmann::json &	j,
		MoleculeInput &	m
	)

from_json() [3/3]

void occ::elastic_fit::from_json	(	const nlohmann::json &	j,
		PairInput &	p
	)

read_elastic_fit_json()

ElasticFitInput occ::elastic_fit::read_elastic_fit_json

(

const std::string &

filename

)

to_json() [1/3]

void occ::elastic_fit::to_json	(	nlohmann::json &	j,
		const ElasticFitInput &	input
	)

to_json() [2/3]

void occ::elastic_fit::to_json	(	nlohmann::json &	j,
		const MoleculeInput &	m
	)

to_json() [3/3]

void occ::elastic_fit::to_json	(	nlohmann::json &	j,
		const PairInput &	p
	)

write_elastic_fit_json()

void occ::elastic_fit::write_elastic_fit_json	(	const std::string &	filename,
		const ElasticFitInput &	input
	)