occ::solvent Namespace Reference

solvation models for correction of QM methods (implicit only for now) More...

Namespaces
namespace	cosmo
namespace	draco
namespace	smd
namespace	surface

Classes
class	ContinuumSolvationModel
class	COSMO
struct	SMDSolventParameters
class	SolvationCorrectedProcedure

Typedefs
using	PointChargeList = std::vector< occ::core::PointCharge >

Functions
void	to_json (nlohmann::json &j, const SMDSolventParameters &)
void	from_json (const nlohmann::json &j, SMDSolventParameters &)
double	get_dielectric (const std::string &name)
SMDSolventParameters	get_smd_parameters (const std::string &name)
void	list_available_solvents ()
nlohmann::json	load_draco_parameters ()

Detailed Description

solvation models for correction of QM methods (implicit only for now)

Typedef Documentation

PointChargeList

using occ::solvent::PointChargeList = typedef std::vector<occ::core::PointCharge>

Function Documentation

from_json()

void occ::solvent::from_json	(	const nlohmann::json &	j,
		SMDSolventParameters &
	)

get_dielectric()

double occ::solvent::get_dielectric

(

const std::string &

name

)

get_smd_parameters()

SMDSolventParameters occ::solvent::get_smd_parameters

(

const std::string &

name

)

list_available_solvents()

void occ::solvent::list_available_solvents

(

)

load_draco_parameters()

nlohmann::json occ::solvent::load_draco_parameters

(

)

to_json()

void occ::solvent::to_json	(	nlohmann::json &	j,
		const SMDSolventParameters &
	)