occ::isosurface::IsosurfaceCalculator Class Reference

#include <isosurface.h>

Public Member Functions
	IsosurfaceCalculator ()=default
void	set_molecule (const occ::core::Molecule &mol)
void	set_environment (const occ::core::Molecule &env)
void	set_wavefunction (const occ::qm::Wavefunction &wfn)
void	set_crystal (const occ::crystal::Crystal &crystal)
void	set_volume_grid (std::shared_ptr< const geometry::VolumeGrid >)
void	set_parameters (const IsosurfaceGenerationParameters &params)
bool	validate ()
void	compute ()
FVec	compute_surface_property (PropertyKind) const
const auto &	isosurface () const
bool	requires_crystal () const
bool	requires_wavefunction () const
bool	requires_environment () const
bool	requires_grid () const
bool	have_crystal () const
bool	have_wavefunction () const
bool	have_environment () const
bool	have_grid () const
const std::string &	error_message () const

Constructor & Destructor Documentation

IsosurfaceCalculator()

occ::isosurface::IsosurfaceCalculator::IsosurfaceCalculator ( )

default

Member Function Documentation

compute()

void occ::isosurface::IsosurfaceCalculator::compute

(

)

compute_surface_property()

FVec occ::isosurface::IsosurfaceCalculator::compute_surface_property

(

PropertyKind

)

const

error_message()

const std::string & occ::isosurface::IsosurfaceCalculator::error_message ( ) const

inline

have_crystal()

bool occ::isosurface::IsosurfaceCalculator::have_crystal ( ) const

inline

have_environment()

bool occ::isosurface::IsosurfaceCalculator::have_environment ( ) const

inline

have_grid()

bool occ::isosurface::IsosurfaceCalculator::have_grid ( ) const

inline

have_wavefunction()

bool occ::isosurface::IsosurfaceCalculator::have_wavefunction ( ) const

inline

isosurface()

const auto & occ::isosurface::IsosurfaceCalculator::isosurface ( ) const

inline

requires_crystal()

bool occ::isosurface::IsosurfaceCalculator::requires_crystal

(

)

const

requires_environment()

bool occ::isosurface::IsosurfaceCalculator::requires_environment

(

)

const

requires_grid()

bool occ::isosurface::IsosurfaceCalculator::requires_grid

(

)

const

requires_wavefunction()

bool occ::isosurface::IsosurfaceCalculator::requires_wavefunction

(

)

const

set_crystal()

void occ::isosurface::IsosurfaceCalculator::set_crystal

(

const occ::crystal::Crystal &

crystal

)

set_environment()

void occ::isosurface::IsosurfaceCalculator::set_environment

(

const occ::core::Molecule &

env

)

set_molecule()

void occ::isosurface::IsosurfaceCalculator::set_molecule

(

const occ::core::Molecule &

mol

)

set_parameters()

void occ::isosurface::IsosurfaceCalculator::set_parameters

(

const IsosurfaceGenerationParameters &

params

)

set_volume_grid()

void occ::isosurface::IsosurfaceCalculator::set_volume_grid

(

std::shared_ptr< const geometry::VolumeGrid >

)

set_wavefunction()

void occ::isosurface::IsosurfaceCalculator::set_wavefunction

(

const occ::qm::Wavefunction &

wfn

)

validate()

bool occ::isosurface::IsosurfaceCalculator::validate

(

)

---

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

• /home/runner/work/occ/occ/include/occ/isosurface/isosurface.h