#include <crystal_growth.h>

Public Attributes
std::string	solvent {"water"}

std::string	solvent_tag {"water"}
	Filesystem-safe form of `solvent`, used for output filenames.

SolvationModelKind	solvation_model {SolvationModelKind::Smd}
	Which solvation model supplies the per-element surfaces.

double	temperature {298.15}

double	solvent_probe_radius {0.0}
	Solvent probe radius for the conductor cavity, Angstrom.

std::string	basename {"calculation"}

std::string	energy_model {"ce-b3lyp"}

bool	use_asymmetric_partition {true}

bool	use_wolf_sum {false}

bool	use_crystal_polarization {false}

bool	write_debug_output_files {true}

bool	print_solvation_descriptors {false}
	Print a per-contact table of the solvation descriptors (lambda, hydrogen-bonded area, ...) alongside the energy table.

double	inner_radius {3.8}
	Redistribute each molecule's solvation over its contacts using dimer-difference weights instead of the nearest-atom surface partition.

double	outer_radius {3.8}

WavefunctionChoice	wavefunction_choice {WavefunctionChoice::GasPhase}

std::shared_ptr< occ::io::JsonCache >	cache
	Where monomer wavefunctions, energies and solvation surfaces are kept, keyed on `basename`.

bool	cache_pair_energies {true}
	Keep converged pair energies on disk as well; see LatticeConvergenceSettings::cache_pair_energies.

Member Data Documentation

◆ basename

std::string occ::driver::CrystalGrowthCalculatorOptions::basename {"calculation"}

◆ cache

std::shared_ptr<occ::io::JsonCache> occ::driver::CrystalGrowthCalculatorOptions::cache

Initial value:

{

std::make_shared<occ::io::FileJsonCache>()}

Where monomer wavefunctions, energies and solvation surfaces are kept, keyed on basename.

Files by default, so a repeat run reuses them; an occ::io::MemoryJsonCache keeps them in this process only.

◆ cache_pair_energies

bool occ::driver::CrystalGrowthCalculatorOptions::cache_pair_energies {true}

Keep converged pair energies on disk as well; see LatticeConvergenceSettings::cache_pair_energies.

◆ energy_model

std::string occ::driver::CrystalGrowthCalculatorOptions::energy_model {"ce-b3lyp"}

◆ inner_radius

double occ::driver::CrystalGrowthCalculatorOptions::inner_radius {3.8}

Redistribute each molecule's solvation over its contacts using dimer-difference weights instead of the nearest-atom surface partition.

The total per molecule is preserved; only the distribution changes.

◆ outer_radius

double occ::driver::CrystalGrowthCalculatorOptions::outer_radius {3.8}

◆ print_solvation_descriptors

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

Print a per-contact table of the solvation descriptors (lambda, hydrogen-bonded area, ...) alongside the energy table.

◆ solvation_model

SolvationModelKind occ::driver::CrystalGrowthCalculatorOptions::solvation_model {SolvationModelKind::Smd}

Which solvation model supplies the per-element surfaces.

◆ solvent

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

◆ solvent_probe_radius

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

Solvent probe radius for the conductor cavity, Angstrom.

Only the cosmo-rs model builds one; SMD has its own cavity construction.

◆ solvent_tag

std::string occ::driver::CrystalGrowthCalculatorOptions::solvent_tag {"water"}

Filesystem-safe form of solvent, used for output filenames.

◆ temperature

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

◆ use_asymmetric_partition

bool occ::driver::CrystalGrowthCalculatorOptions::use_asymmetric_partition {true}

◆ use_crystal_polarization

bool occ::driver::CrystalGrowthCalculatorOptions::use_crystal_polarization {false}

◆ use_wolf_sum

bool occ::driver::CrystalGrowthCalculatorOptions::use_wolf_sum {false}

◆ wavefunction_choice

WavefunctionChoice occ::driver::CrystalGrowthCalculatorOptions::wavefunction_choice {WavefunctionChoice::GasPhase}

◆ write_debug_output_files

bool occ::driver::CrystalGrowthCalculatorOptions::write_debug_output_files {true}

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

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

Public Attributes