occ::driver::XTBCrystalGrowthCalculator Class Reference

#include <crystal_growth.h>

Inheritance diagram for occ::driver::XTBCrystalGrowthCalculator:

Collaboration diagram for occ::driver::XTBCrystalGrowthCalculator:

Public Member Functions
	XTBCrystalGrowthCalculator (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

Public Attributes
std::vector< double >	m_gas_phase_energies
std::vector< occ::Vec >	m_partial_charges
std::vector< double >	m_solvated_energies
std::vector< double >	m_dimer_energies
std::vector< double >	m_solvated_dimer_energies

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::SMDSolventSurfaces >	m_solvated_surface_properties
crystal::CrystalDimers	m_full_dimers
cg::PairEnergies	m_dimer_energies
crystal::CrystalDimers	m_nearest_dimers
std::vector< SolventNeighborContributionList >	m_solvation_breakdowns
std::vector< cg::DimerResults >	m_interaction_energies
std::vector< cg::DimerResults >	m_crystal_interaction_energies
std::vector< double >	m_solution_terms

Constructor & Destructor Documentation

XTBCrystalGrowthCalculator()

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

explicit

Member Function Documentation

converge_lattice_energy()

void occ::driver::XTBCrystalGrowthCalculator::converge_lattice_energy ( )

overridevirtual

Implements occ::driver::CrystalGrowthCalculator.

evaluate_molecular_surroundings()

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

overridevirtual

Implements occ::driver::CrystalGrowthCalculator.

init_monomer_energies()

void occ::driver::XTBCrystalGrowthCalculator::init_monomer_energies ( )

overridevirtual

Implements occ::driver::CrystalGrowthCalculator.

process_neighbors_for_symmetry_unique_molecule()

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

overridevirtual

Implements occ::driver::CrystalGrowthCalculator.

Member Data Documentation

m_dimer_energies

std::vector<double> occ::driver::XTBCrystalGrowthCalculator::m_dimer_energies

m_gas_phase_energies

std::vector<double> occ::driver::XTBCrystalGrowthCalculator::m_gas_phase_energies

m_partial_charges

std::vector<occ::Vec> occ::driver::XTBCrystalGrowthCalculator::m_partial_charges

m_solvated_dimer_energies

std::vector<double> occ::driver::XTBCrystalGrowthCalculator::m_solvated_dimer_energies

m_solvated_energies

std::vector<double> occ::driver::XTBCrystalGrowthCalculator::m_solvated_energies

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

• /home/runner/work/occ/occ/include/occ/driver/crystal_growth.h