#include <result_types.h>

Collaboration diagram for occ::cg::DimerResult:

Public Member Functions
double	total_energy () const

void	set_energy_component (const std::string &key, double value)

double	energy_component (const std::string &key) const

bool	has_energy_component (const std::string &key) const

Public Attributes
occ::core::Dimer	dimer

bool	is_nearest_neighbor {false}

int	unique_idx {0}

CGEnergyComponents	energy_components

Member Function Documentation

◆ energy_component()

double occ::cg::DimerResult::energy_component ( const std::string & key ) const

◆ has_energy_component()

bool occ::cg::DimerResult::has_energy_component ( const std::string & key ) const

◆ set_energy_component()

void occ::cg::DimerResult::set_energy_component	(	const std::string &	key,
		double	value
	)

◆ total_energy()

double occ::cg::DimerResult::total_energy ( ) const

Member Data Documentation

◆ dimer

occ::core::Dimer occ::cg::DimerResult::dimer

◆ energy_components

CGEnergyComponents occ::cg::DimerResult::energy_components

Initial value:

{{components::total, 0.0},
                                       {components::crystal_total, 0.0},
                                       {components::solvation_total, 0.0}}

◆ is_nearest_neighbor

bool occ::cg::DimerResult::is_nearest_neighbor {false}

◆ unique_idx

int occ::cg::DimerResult::unique_idx {0}

The documentation for this struct was generated from the following file:

/home/runner/work/occ/occ/include/occ/cg/result_types.h

Public Member Functions

Public Attributes