occ::isosurface Namespace Reference

Namespaces
namespace	impl
namespace	pfimpl

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

Typedefs
using	LinearInterpolatorFloat = occ::core::Interpolator1D< float, occ::core::DomainMapping::Linear >
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 }
enum class	SpinConstraint { Total , Alpha , Beta }

Functions
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)
std::vector< OrbitalIndex >	parse_orbital_descriptions (const std::string &input)
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

AtomList

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

LinearInterpolatorFloat

using occ::isosurface::LinearInterpolatorFloat = typedef occ::core::Interpolator1D<float, occ::core::DomainMapping::Linear>

Property

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

PropertyMap

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

VolumeGridPtr

using occ::isosurface::VolumeGridPtr = typedef 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

SpinConstraint

enum class occ::isosurface::SpinConstraint

strong

Enumerator
Total
Alpha
Beta

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

Function Documentation

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

)

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()

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

inlineconstexpr

property_requires_wavefunction()

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

inlineconstexpr

property_to_string()

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

inlineconstexpr

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()

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

inlineconstexpr

surface_requires_wavefunction()

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

inlineconstexpr

surface_to_string()

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

inlineconstexpr