occ::driver::CrystalGrowthCalculator Class Reference

#include <crystal_growth.h>

Inheritance diagram for occ::driver::CrystalGrowthCalculator:

Collaboration diagram for occ::driver::CrystalGrowthCalculator:

Public Member Functions
	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)
virtual void	init_monomer_energies ()=0
virtual void	converge_lattice_energy ()=0
virtual cg::MoleculeResult	process_neighbors_for_symmetry_unique_molecule (int i, const std::string &molname)=0
virtual cg::CrystalGrowthResult	evaluate_molecular_surroundings ()=0
const auto &	lattice_energies () const

Protected Attributes
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

CrystalGrowthCalculator()

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

explicit

Member Function Documentation

converge_lattice_energy()

virtual void occ::driver::CrystalGrowthCalculator::converge_lattice_energy ( )

pure virtual

Implemented in occ::driver::CEModelCrystalGrowthCalculator, and occ::driver::XTBCrystalGrowthCalculator.

crystal()

auto & occ::driver::CrystalGrowthCalculator::crystal ( )

inline

crystal_interaction_energies()

auto & occ::driver::CrystalGrowthCalculator::crystal_interaction_energies ( )

inline

dimer_energies()

auto & occ::driver::CrystalGrowthCalculator::dimer_energies ( )

inline

evaluate_molecular_surroundings()

virtual cg::CrystalGrowthResult occ::driver::CrystalGrowthCalculator::evaluate_molecular_surroundings ( )

pure virtual

Implemented in occ::driver::CEModelCrystalGrowthCalculator, and occ::driver::XTBCrystalGrowthCalculator.

full_dimers()

auto & occ::driver::CrystalGrowthCalculator::full_dimers ( )

inline

gas_phase_wavefunctions()

auto & occ::driver::CrystalGrowthCalculator::gas_phase_wavefunctions ( )

inline

init_monomer_energies()

virtual void occ::driver::CrystalGrowthCalculator::init_monomer_energies ( )

pure virtual

Implemented in occ::driver::CEModelCrystalGrowthCalculator, and occ::driver::XTBCrystalGrowthCalculator.

inner_wavefunctions()

auto & occ::driver::CrystalGrowthCalculator::inner_wavefunctions ( )

inline

interaction_energies()

auto & occ::driver::CrystalGrowthCalculator::interaction_energies ( )

inline

lattice_energies()

const auto & occ::driver::CrystalGrowthCalculator::lattice_energies ( ) const

inline

molecules()

const auto & occ::driver::CrystalGrowthCalculator::molecules ( )

inline

nearest_dimers()

auto & occ::driver::CrystalGrowthCalculator::nearest_dimers ( )

inline

options() [1/2]

auto & occ::driver::CrystalGrowthCalculator::options ( )

inline

options() [2/2]

const auto & occ::driver::CrystalGrowthCalculator::options ( ) const

inline

outer_wavefunctions()

auto & occ::driver::CrystalGrowthCalculator::outer_wavefunctions ( )

inline

process_neighbors_for_symmetry_unique_molecule()

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

pure virtual

Implemented in occ::driver::CEModelCrystalGrowthCalculator, and occ::driver::XTBCrystalGrowthCalculator.

set_molecule_charges()

void occ::driver::CrystalGrowthCalculator::set_molecule_charges

(

const std::vector< int > &

charges

)

set_options()

void occ::driver::CrystalGrowthCalculator::set_options ( const CrystalGrowthCalculatorOptions &  opts )

inline

solution_terms()

auto & occ::driver::CrystalGrowthCalculator::solution_terms ( )

inline

solvated_surface_properties()

auto & occ::driver::CrystalGrowthCalculator::solvated_surface_properties ( )

inline

solvated_wavefunctions()

auto & occ::driver::CrystalGrowthCalculator::solvated_wavefunctions ( )

inline

Member Data Documentation

m_crystal

crystal::Crystal occ::driver::CrystalGrowthCalculator::m_crystal

protected

m_crystal_interaction_energies

std::vector<cg::DimerResults> occ::driver::CrystalGrowthCalculator::m_crystal_interaction_energies

protected

m_dimer_energies

cg::PairEnergies occ::driver::CrystalGrowthCalculator::m_dimer_energies

protected

m_full_dimers

crystal::CrystalDimers occ::driver::CrystalGrowthCalculator::m_full_dimers

protected

m_gas_phase_wavefunctions

WavefunctionList occ::driver::CrystalGrowthCalculator::m_gas_phase_wavefunctions

protected

m_interaction_energies

std::vector<cg::DimerResults> occ::driver::CrystalGrowthCalculator::m_interaction_energies

protected

m_lattice_energies

std::vector<double> occ::driver::CrystalGrowthCalculator::m_lattice_energies

protected

m_molecules

std::vector<occ::core::Molecule> occ::driver::CrystalGrowthCalculator::m_molecules

protected

m_nearest_dimers

crystal::CrystalDimers occ::driver::CrystalGrowthCalculator::m_nearest_dimers

protected

m_solution_terms

std::vector<double> occ::driver::CrystalGrowthCalculator::m_solution_terms

protected

m_solvated_surface_properties

std::vector<cg::SMDSolventSurfaces> occ::driver::CrystalGrowthCalculator::m_solvated_surface_properties

protected

m_solvated_wavefunctions

WavefunctionList occ::driver::CrystalGrowthCalculator::m_solvated_wavefunctions

protected

m_solvation_breakdowns

std::vector<SolventNeighborContributionList> occ::driver::CrystalGrowthCalculator::m_solvation_breakdowns

protected

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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