occ::cg::MoleculeResult Struct Reference

#include <result_types.h>

Collaboration diagram for occ::cg::MoleculeResult:

Public Member Functions
double	total_energy () const
void	add_dimer_result (const DimerResult &dimer)
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
CGEnergyComponents	energy_components
std::vector< DimerResult >	dimer_results
bool	has_inversion_symmetry {true}
cg::EnergyTotal	total

Member Function Documentation

add_dimer_result()

void occ::cg::MoleculeResult::add_dimer_result

(

const DimerResult &

dimer

)

energy_component()

double occ::cg::MoleculeResult::energy_component

(

const std::string &

key

)

const

has_energy_component()

bool occ::cg::MoleculeResult::has_energy_component

(

const std::string &

key

)

const

set_energy_component()

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

total_energy()

double occ::cg::MoleculeResult::total_energy

(

)

const

Member Data Documentation

dimer_results

std::vector<DimerResult> occ::cg::MoleculeResult::dimer_results

energy_components

CGEnergyComponents occ::cg::MoleculeResult::energy_components

Initial value:

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

has_inversion_symmetry

bool occ::cg::MoleculeResult::has_inversion_symmetry {true}

total

cg::EnergyTotal occ::cg::MoleculeResult::total

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

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