occ::isosurface Namespace Reference

Namespaces
namespace	cell_caps_impl
namespace	impl
namespace	pointwise

Classes
struct	CellCapClassification
struct	AxisAlignedBoundingBox
struct	AtomInterpolator
struct	InterpolatorParams
class	BatchFunctor
struct	SurfaceCurvature
class	DeformationDensityFunctor
class	MCDeformationDensityFunctor
class	ElectricPotentialFunctorPC
class	ElectricPotentialFunctor
class	MCElectricPotentialFunctor
class	ElectronDensityFunctor
class	MCElectronDensityFunctor
struct	QualityParams
struct	AngleStats
struct	IsosurfaceProperties
struct	Isosurface
struct	IsosurfaceGenerationParameters
class	IsosurfaceCalculator
class	RadiusMetric
class	LogSumExpFunctor
struct	OrbitalIndex
class	MCPromoleculeDensityFunctor
struct	SharpRefineParams
class	StockholderWeightFunctor
class	GenericStockholderWeightFunctor
struct	RInvFunc
struct	ExpFunc
class	VoidSurfaceFunctor
class	VolumeGridFunctor
struct	VolumeGenerationParameters
class	VolumeCalculator
	Calculator for generating volume data from quantum mechanical properties. More...
struct	VolumeData
	Clean volumetric data representation using Eigen::Tensor. More...
struct	Wavefunction

Typedefs
using	AtomCellList = occ::core::AtomCellList
using	LinearInterpolatorFloat
using	Property = std::variant<FVec, IVec>
using	PropertyMap = ankerl::unordered_dense::map<std::string, Property>
using	AtomList = std::vector<occ::core::Atom>
using	VolumeGridPtr = std::shared_ptr<const occ::geometry::VolumeGrid>

Enumerations
enum class	SurfaceKind {   PromoleculeDensity , Hirshfeld , EEQ_ESP , ElectronDensity ,   ESP , SpinDensity , DeformationDensity , Orbital ,   CrystalVoid , VolumeGrid , SoftVoronoi , VDWLogSumExp ,   HSRinv , HSExp }
enum class	PropertyKind {   Dnorm , Dint_norm , Dext_norm , Dint ,   Dext , FragmentPatch , ShapeIndex , Curvedness ,   EEQ_ESP , PromoleculeDensity , ESP , ElectronDensity ,   SpinDensity , DeformationDensity , Orbital , GaussianCurvature ,   MeanCurvature , CurvatureK1 , CurvatureK2 }
enum class	GridInterpolation { NearestPoint , Trilinear }
enum class	OutputFormat { Cube , GGrid , PGrid }
enum class	VolumePropertyKind {   ElectronDensity , ElectronDensityAlpha , ElectronDensityBeta , ElectricPotential ,   EEQ_ESP , PromoleculeDensity , DeformationDensity , XCDensity ,   CrystalVoid , MO , MODensity }
enum class	SpinComponent

Functions
template<typename F>
CellCapClassification	add_cell_caps (const F &functor, float iso, std::vector< float > &vertices_frac, std::vector< float > &normals, std::vector< float > &curvatures, std::vector< uint32_t > &indices, float on_face_tol=1.0e-4f)
template<typename F>
	BatchFunctor (F &&) -> BatchFunctor< std::remove_reference_t< F > >
template<typename F, typename... Args>
auto	make_batch_functor (Args &&...args)
SurfaceCurvature	calculate_curvature (const std::vector< float > &mean, const std::vector< float > &gaussian)
SurfaceCurvature	calculate_curvature (const FVec &mean, const FVec &gaussian)
AngleStats	triangle_angle_stats (const std::vector< float > &V, const std::vector< uint32_t > &F)
template<typename Func>
void	improve_mesh_quality (const Func &func, float isovalue, const QualityParams &params, std::vector< float > &V, std::vector< float > &N, std::vector< float > &C, std::vector< uint32_t > &F)
void	weld_vertices (std::vector< float > &V, std::vector< float > &N, std::vector< float > &C, std::vector< uint32_t > &F)
std::vector< OrbitalIndex >	parse_orbital_descriptions (const std::string &input)
template<typename Func>
void	refine_sharp_edges (const Func &func, float isovalue, const SharpRefineParams &params, std::vector< float > &V, std::vector< float > &N, std::vector< float > &C, std::vector< uint32_t > &F)
constexpr const char *	property_to_string (PropertyKind prop)
constexpr const char *	surface_to_string (SurfaceKind surface)
constexpr bool	surface_requires_wavefunction (SurfaceKind kind)
constexpr bool	property_requires_wavefunction (PropertyKind kind)
constexpr bool	surface_requires_environment (SurfaceKind kind)
constexpr bool	property_requires_environment (PropertyKind kind)
SurfaceKind	surface_from_string (const std::string &)
const std::vector< SurfaceKind > &	available_surface_types ()
const std::vector< PropertyKind > &	default_properties (bool have_environment)
PropertyKind	property_from_string (const std::string &)
std::vector< PropertyKind >	surface_properties_to_compute (const std::vector< PropertyKind > &additional_properties, bool have_environment)

Typedef Documentation

AtomCellList

using occ::isosurface::AtomCellList = occ::core::AtomCellList

AtomList

using occ::isosurface::AtomList = std::vector<occ::core::Atom>

LinearInterpolatorFloat

using occ::isosurface::LinearInterpolatorFloat

Initial value:

 
    occ::core::Interpolator1D<float, occ::core::DomainMapping::Linear>

Property

using occ::isosurface::Property = std::variant<FVec, IVec>

PropertyMap

using occ::isosurface::PropertyMap = ankerl::unordered_dense::map<std::string, Property>

VolumeGridPtr

using occ::isosurface::VolumeGridPtr = std::shared_ptr<const occ::geometry::VolumeGrid>

Enumeration Type Documentation

GridInterpolation

enum class occ::isosurface::GridInterpolation

strong

Enumerator
NearestPoint
Trilinear

OutputFormat

enum class occ::isosurface::OutputFormat

strong

Enumerator
Cube
GGrid
PGrid

PropertyKind

enum class occ::isosurface::PropertyKind

strong

Enumerator
Dnorm
Dint_norm
Dext_norm
Dint
Dext
FragmentPatch
ShapeIndex
Curvedness
EEQ_ESP
PromoleculeDensity
ESP
ElectronDensity
SpinDensity
DeformationDensity
Orbital
GaussianCurvature
MeanCurvature
CurvatureK1
CurvatureK2

SpinComponent

enum class occ::qm::SpinComponent

strong

SurfaceKind

enum class occ::isosurface::SurfaceKind

strong

Enumerator
PromoleculeDensity
Hirshfeld
EEQ_ESP
ElectronDensity
ESP
SpinDensity
DeformationDensity
Orbital
CrystalVoid
VolumeGrid
SoftVoronoi
VDWLogSumExp
HSRinv
HSExp

VolumePropertyKind

enum class occ::isosurface::VolumePropertyKind

strong

Enumerator
ElectronDensity
ElectronDensityAlpha
ElectronDensityBeta
ElectricPotential
EEQ_ESP
PromoleculeDensity
DeformationDensity
XCDensity
CrystalVoid
MO
MODensity

Function Documentation

add_cell_caps()

template<typename F>

CellCapClassification occ::isosurface::add_cell_caps	(	const F &	functor,
		float	iso,
		std::vector< float > &	vertices_frac,
		std::vector< float > &	normals,
		std::vector< float > &	curvatures,
		std::vector< uint32_t > &	indices,
		float	on_face_tol = 1.0e-4f )

available_surface_types()

const std::vector< SurfaceKind > & occ::isosurface::available_surface_types

(

)

BatchFunctor()

template<typename F>

occ::isosurface::BatchFunctor

(

F &&

)

->BatchFunctor< std::remove_reference_t< F > >

calculate_curvature() [1/2]

SurfaceCurvature occ::isosurface::calculate_curvature	(	const FVec &	mean,
		const FVec &	gaussian )

calculate_curvature() [2/2]

SurfaceCurvature occ::isosurface::calculate_curvature	(	const std::vector< float > &	mean,
		const std::vector< float > &	gaussian )

default_properties()

const std::vector< PropertyKind > & occ::isosurface::default_properties

(

bool

have_environment

)

improve_mesh_quality()

template<typename Func>

void occ::isosurface::improve_mesh_quality	(	const Func &	func,
		float	isovalue,
		const QualityParams &	params,
		std::vector< float > &	V,
		std::vector< float > &	N,
		std::vector< float > &	C,
		std::vector< uint32_t > &	F )

make_batch_functor()

template<typename F, typename... Args>

auto occ::isosurface::make_batch_functor

(

Args &&...

args

)

parse_orbital_descriptions()

std::vector< OrbitalIndex > occ::isosurface::parse_orbital_descriptions

(

const std::string &

input

)

property_from_string()

PropertyKind occ::isosurface::property_from_string

(

const std::string &

)

property_requires_environment()

bool occ::isosurface::property_requires_environment ( PropertyKind kind )

inlineconstexpr

property_requires_wavefunction()

bool occ::isosurface::property_requires_wavefunction ( PropertyKind kind )

inlineconstexpr

property_to_string()

const char * occ::isosurface::property_to_string ( PropertyKind prop )

inlineconstexpr

refine_sharp_edges()

template<typename Func>

void occ::isosurface::refine_sharp_edges	(	const Func &	func,
		float	isovalue,
		const SharpRefineParams &	params,
		std::vector< float > &	V,
		std::vector< float > &	N,
		std::vector< float > &	C,
		std::vector< uint32_t > &	F )

surface_from_string()

SurfaceKind occ::isosurface::surface_from_string

(

const std::string &

)

surface_properties_to_compute()

std::vector< PropertyKind > occ::isosurface::surface_properties_to_compute	(	const std::vector< PropertyKind > &	additional_properties,
		bool	have_environment )

surface_requires_environment()

bool occ::isosurface::surface_requires_environment ( SurfaceKind kind )

inlineconstexpr

surface_requires_wavefunction()

bool occ::isosurface::surface_requires_wavefunction ( SurfaceKind kind )

inlineconstexpr

surface_to_string()

const char * occ::isosurface::surface_to_string ( SurfaceKind surface )

inlineconstexpr

triangle_angle_stats()

AngleStats occ::isosurface::triangle_angle_stats ( const std::vector< float > & V, const std::vector< uint32_t > & F )

inline

weld_vertices()

void occ::isosurface::weld_vertices ( std::vector< float > & V, std::vector< float > & N, std::vector< float > & C, std::vector< uint32_t > & F )

inline