#include <occ_isosurface.h>

Collaboration diagram for occ::main::IsosurfaceConfig:

Public Member Functions
std::vector< isosurface::PropertyKind >	surface_properties () const

isosurface::SurfaceKind	surface_type () const

bool	requires_crystal () const

bool	requires_environment () const

bool	requires_wavefunction () const

bool	have_environment_file () const

std::string	format_output_filename (size_t index, std::optional< std::string > label=std::nullopt) const

bool	has_multiple_outputs () const

Public Attributes
std::string	geometry_filename {""}

std::string	environment_filename {""}

size_t	max_depth {4}

double	separation {0.2}

std::vector< double >	isovalues {0.02}

double	background_density {0.0}

bool	use_hashed_mc {false}

std::string	wavefunction_filename {""}

std::vector< double >	wfn_rotation {1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0}

std::vector< double >	wfn_translation {0.0, 0.0, 0.0}

float	power {2.0}

int	orbital_index {0}

bool	binary_output {true}

std::string	kind {"promolecule_density"}

std::string	output_template {"surface{}.ply"}

std::vector< std::string >	additional_properties {}

std::vector< occ::isosurface::OrbitalIndex >	orbital_indices {}

std::string	orbitals_input {"homo"}

Member Function Documentation

◆ format_output_filename()

std::string occ::main::IsosurfaceConfig::format_output_filename	(	size_t	index,
		std::optional< std::string >	label = `std::nullopt`
	)		const

◆ has_multiple_outputs()

bool occ::main::IsosurfaceConfig::has_multiple_outputs ( ) const

◆ have_environment_file()

bool occ::main::IsosurfaceConfig::have_environment_file ( ) const

◆ requires_crystal()

bool occ::main::IsosurfaceConfig::requires_crystal ( ) const

◆ requires_environment()

bool occ::main::IsosurfaceConfig::requires_environment ( ) const

◆ requires_wavefunction()

bool occ::main::IsosurfaceConfig::requires_wavefunction ( ) const

◆ surface_properties()

std::vector< isosurface::PropertyKind > occ::main::IsosurfaceConfig::surface_properties ( ) const

◆ surface_type()

isosurface::SurfaceKind occ::main::IsosurfaceConfig::surface_type ( ) const

Member Data Documentation

◆ additional_properties

std::vector<std::string> occ::main::IsosurfaceConfig::additional_properties {}

◆ background_density

double occ::main::IsosurfaceConfig::background_density {0.0}

◆ binary_output

bool occ::main::IsosurfaceConfig::binary_output {true}

◆ environment_filename

std::string occ::main::IsosurfaceConfig::environment_filename {""}

◆ geometry_filename

std::string occ::main::IsosurfaceConfig::geometry_filename {""}

◆ isovalues

std::vector<double> occ::main::IsosurfaceConfig::isovalues {0.02}

◆ kind

std::string occ::main::IsosurfaceConfig::kind {"promolecule_density"}

◆ max_depth

size_t occ::main::IsosurfaceConfig::max_depth {4}

◆ orbital_index

int occ::main::IsosurfaceConfig::orbital_index {0}

◆ orbital_indices

std::vector<occ::isosurface::OrbitalIndex> occ::main::IsosurfaceConfig::orbital_indices {}

◆ orbitals_input

std::string occ::main::IsosurfaceConfig::orbitals_input {"homo"}

◆ output_template

std::string occ::main::IsosurfaceConfig::output_template {"surface{}.ply"}

◆ power

float occ::main::IsosurfaceConfig::power {2.0}

◆ separation

double occ::main::IsosurfaceConfig::separation {0.2}

◆ use_hashed_mc

bool occ::main::IsosurfaceConfig::use_hashed_mc {false}

◆ wavefunction_filename

std::string occ::main::IsosurfaceConfig::wavefunction_filename {""}

◆ wfn_rotation

std::vector<double> occ::main::IsosurfaceConfig::wfn_rotation {1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0}

◆ wfn_translation

std::vector<double> occ::main::IsosurfaceConfig::wfn_translation {0.0, 0.0, 0.0}

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

/home/runner/work/occ/occ/include/occ/main/occ_isosurface.h

Public Member Functions

Public Attributes