#include <cg_runner.h>

Collaboration diagram for occ::driver::CGConfig:

Public Attributes
interaction::LatticeConvergenceSettings	lattice_settings

std::string	solvent {"water"}

std::string	solvation_model {"smd"}

bool	print_solvation_descriptors {false}

double	temperature {298.15}

double	solvent_probe_radius {0.0}

DMAReferenceLevel	dma_reference

std::string	charge_string {""}

std::string	wavefunction_choice {"gas"}

double	cg_radius {3.8}

int	max_facets {0}
	Count-based surface selection.

double	min_interplanar_spacing {0.0}
	Include every face with d >= this (Angstrom).

bool	compute_morphology {false}

bool	write_dump_files {false}

bool	spherical {false}

bool	write_kmcpp_file {false}

bool	use_xtb {false}

bool	dry_run {false}

bool	asymmetric_solvent_contribution {false}

bool	gamma_point_molecules {true}

std::string	xtb_solvation_model {"cpcmx"}

bool	list_solvents {false}

bool	crystal_is_atomic {false}

Member Data Documentation

◆ asymmetric_solvent_contribution

bool occ::driver::CGConfig::asymmetric_solvent_contribution {false}

◆ cg_radius

double occ::driver::CGConfig::cg_radius {3.8}

◆ charge_string

std::string occ::driver::CGConfig::charge_string {""}

◆ compute_morphology

bool occ::driver::CGConfig::compute_morphology {false}

◆ crystal_is_atomic

bool occ::driver::CGConfig::crystal_is_atomic {false}

◆ dma_reference

DMAReferenceLevel occ::driver::CGConfig::dma_reference

◆ dry_run

bool occ::driver::CGConfig::dry_run {false}

◆ gamma_point_molecules

bool occ::driver::CGConfig::gamma_point_molecules {true}

◆ lattice_settings

interaction::LatticeConvergenceSettings occ::driver::CGConfig::lattice_settings

◆ list_solvents

bool occ::driver::CGConfig::list_solvents {false}

◆ max_facets

int occ::driver::CGConfig::max_facets {0}

Count-based surface selection.

Deprecated: it can split a Friedel pair and skew the Wulff construction. Prefer min_interplanar_spacing.

◆ min_interplanar_spacing

double occ::driver::CGConfig::min_interplanar_spacing {0.0}

Include every face with d >= this (Angstrom).

Takes precedence over max_facets, and is the crystallographically meaningful cut.

◆ print_solvation_descriptors

bool occ::driver::CGConfig::print_solvation_descriptors {false}

◆ solvation_model

std::string occ::driver::CGConfig::solvation_model {"smd"}

◆ solvent

std::string occ::driver::CGConfig::solvent {"water"}

◆ solvent_probe_radius

double occ::driver::CGConfig::solvent_probe_radius {0.0}

◆ spherical

bool occ::driver::CGConfig::spherical {false}

◆ temperature

double occ::driver::CGConfig::temperature {298.15}

◆ use_xtb

bool occ::driver::CGConfig::use_xtb {false}

◆ wavefunction_choice

std::string occ::driver::CGConfig::wavefunction_choice {"gas"}

◆ write_dump_files

bool occ::driver::CGConfig::write_dump_files {false}

◆ write_kmcpp_file

bool occ::driver::CGConfig::write_kmcpp_file {false}

◆ xtb_solvation_model

std::string occ::driver::CGConfig::xtb_solvation_model {"cpcmx"}

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

/home/runner/work/occ/occ/include/occ/driver/cg_runner.h

Public Attributes