#include <crystal_growth.h>

Inheritance diagram for occ::driver::DummyCrystalGrowthCalculator:

Collaboration diagram for occ::driver::DummyCrystalGrowthCalculator:

Public Member Functions
	DummyCrystalGrowthCalculator (const crystal::Crystal &crystal, const CrystalGrowthCalculatorOptions &options)
void	init_monomer_energies () override
void	converge_lattice_energy () override
cg::CrystalGrowthResult	evaluate_molecular_surroundings () override
cg::MoleculeResult	process_neighbors_for_symmetry_unique_molecule (int i, const std::string &molname) override
Public Member Functions inherited from occ::driver::CrystalGrowthCalculator
	CrystalGrowthCalculator (const crystal::Crystal &crystal, const CrystalGrowthCalculatorOptions &options)
void	set_options (const CrystalGrowthCalculatorOptions &opts)
const auto &	options () const
auto &	options ()
auto &	gas_phase_wavefunctions ()
auto &	solvated_wavefunctions ()
auto &	inner_wavefunctions ()
auto &	outer_wavefunctions ()
auto &	solvated_surface_properties ()
auto &	crystal ()
const auto &	molecules ()
auto &	nearest_dimers ()
auto &	full_dimers ()
auto &	dimer_energies ()
auto &	solution_terms ()
auto &	interaction_energies ()
auto &	crystal_interaction_energies ()
void	set_molecule_charges (const std::vector< int > &charges)
const auto &	lattice_energies () const

Additional Inherited Members
Protected Attributes inherited from occ::driver::CrystalGrowthCalculator
crystal::Crystal	m_crystal
std::vector< occ::core::Molecule >	m_molecules
std::vector< double >	m_lattice_energies
WavefunctionList	m_gas_phase_wavefunctions
WavefunctionList	m_solvated_wavefunctions
std::vector< cg::SolvationData >	m_solvated_surface_properties
crystal::CrystalDimers	m_full_dimers
cg::PairEnergies	m_dimer_energies
crystal::CrystalDimers	m_nearest_dimers
std::vector< cg::DimerResults >	m_interaction_energies
std::vector< cg::DimerResults >	m_crystal_interaction_energies
std::vector< double >	m_solution_terms
double	m_standard_state_shift {0.0}
	kJ/mol, from the active solvation model. See write_energy_summary.

Constructor & Destructor Documentation

◆ DummyCrystalGrowthCalculator()

occ::driver::DummyCrystalGrowthCalculator::DummyCrystalGrowthCalculator	(	const crystal::Crystal &	crystal,
		const CrystalGrowthCalculatorOptions &	options )

explicit

void occ::driver::DummyCrystalGrowthCalculator::converge_lattice_energy ( )

overridevirtual

cg::CrystalGrowthResult occ::driver::DummyCrystalGrowthCalculator::evaluate_molecular_surroundings ( )

overridevirtual

void occ::driver::DummyCrystalGrowthCalculator::init_monomer_energies ( )

overridevirtual

cg::MoleculeResult occ::driver::DummyCrystalGrowthCalculator::process_neighbors_for_symmetry_unique_molecule	(	int	i,
		const std::string &	molname )

overridevirtual

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