#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}

CGEnergyComponents	descriptors {}
	Descriptors summed over this molecule's nearest-neighbour contacts.

cg::EnergyTotal	total

std::optional< FreeEnergySummary >	free_energy
	Set once the crystal growth calculation has evaluated this molecule.

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

◆ descriptors

CGEnergyComponents occ::cg::MoleculeResult::descriptors {}

Descriptors summed over this molecule's nearest-neighbour contacts.

◆ 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}}

◆ free_energy

std::optional<FreeEnergySummary> occ::cg::MoleculeResult::free_energy

Set once the crystal growth calculation has evaluated this molecule.

◆ has_inversion_symmetry

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

◆ total

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

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