occ::io Namespace Reference

file input and output module including reading wavefunction files More...

Namespaces
namespace	basis
namespace	conversion
namespace	crystalgrower
namespace	impl
namespace	kmcpp

Classes
struct	AdpData
struct	AtomData
struct	BasisSetInput
struct	BeckeGridSettings
struct	CellData
class	CifParser
struct	ColumnConfiguration
struct	CrystalInput
class	Cube
class	DftbGenFormat
struct	DispersionCorrectionInput
struct	DriverInput
struct	ECPShell
struct	ElectronInput
struct	ElectronShell
struct	ElementBasis
class	EngradReader
class	FchkReader
class	FchkWriter
struct	GaussianInputFile
struct	GeometryInput
class	GMFWriter
struct	IsosurfaceInput
struct	IsosurfaceMesh
struct	JsonBasis
struct	JsonBasisReader
struct	JsonWavefunctionReader
struct	JsonWavefunctionWriter
struct	MethodInput
class	MoldenReader
struct	OccInput
class	OrcaJSONReader
struct	OutputInput
struct	PairInput
struct	PointChargeFileReader
struct	QCSchemaBond
struct	QCSchemaInput
struct	QCSchemaModel
class	QCSchemaReader
struct	QCSchemaTopology
struct	ReferenceData
struct	RowConfiguration
struct	RuntimeInput
struct	SolventInput
struct	SymmetryData
class	Table
struct	VertexProperties
struct	XyzFileReader

Typedefs
using	Position = std::array< double, 3 >
using	ElementMap = ankerl::unordered_dense::map< int, ElementBasis >
using	PointChargeList = std::vector< occ::core::PointCharge >

Enumerations
enum class	JsonFormat {   JSON , UBJSON , CBOR , BSON ,   MSGPACK }

Functions
IsosurfaceMesh	mesh_from_vertices_faces (Eigen::Ref< const Mat3N > vertices, Eigen::Ref< const IMat3N > faces)
occ::crystal::Crystal	load_crystal (const std::string &filename)
occ::core::Molecule	load_molecule (const std::string &filename)
void	write_obj_file (const std::string &filename, const IsosurfaceMesh &mesh, const VertexProperties &properties)
template<typename T >
OccInput	build (const std::string &filename)
template<typename T >
OccInput	build (std::istream &file)
PointChargeFileReader::PointChargeList	point_charges_from_file (const std::string &)
PointChargeFileReader::PointChargeList	point_charges_from_string (const std::string &)
void	write_ply_file (const std::string &filename, const Eigen::Matrix3Xf &vertices, const Eigen::Matrix3Xi &faces)
void	write_ply_mesh (const std::string &filename, const IsosurfaceMesh &mesh, const VertexProperties &properties, bool binary=true)
JsonFormat	json_format (const std::string &str)
bool	valid_json_format_string (const std::string &str)
occ::core::Molecule	molecule_from_xyz_file (const std::string &)
occ::core::Molecule	molecule_from_xyz_string (const std::string &)

Detailed Description

file input and output module including reading wavefunction files

Typedef Documentation

ElementMap

using occ::io::ElementMap = typedef ankerl::unordered_dense::map<int, ElementBasis>

PointChargeList

using occ::io::PointChargeList = typedef std::vector<occ::core::PointCharge>

Position

typedef std::array< double, 3 > occ::io::Position

Enumeration Type Documentation

JsonFormat

enum class occ::io::JsonFormat

strong

Enumerator
JSON
UBJSON
CBOR
BSON
MSGPACK

Function Documentation

build() [1/2]

template<typename T >

OccInput occ::io::build

(

const std::string &

filename

)

build() [2/2]

template<typename T >

OccInput occ::io::build

(

std::istream &

file

)

json_format()

JsonFormat occ::io::json_format ( const std::string &  str )

inline

load_crystal()

occ::crystal::Crystal occ::io::load_crystal

(

const std::string &

filename

)

load_molecule()

occ::core::Molecule occ::io::load_molecule

(

const std::string &

filename

)

mesh_from_vertices_faces()

IsosurfaceMesh occ::io::mesh_from_vertices_faces ( Eigen::Ref< const Mat3N >  vertices, Eigen::Ref< const IMat3N >  faces  )

inline

molecule_from_xyz_file()

occ::core::Molecule occ::io::molecule_from_xyz_file

(

const std::string &

)

molecule_from_xyz_string()

occ::core::Molecule occ::io::molecule_from_xyz_string

(

const std::string &

)

point_charges_from_file()

PointChargeFileReader::PointChargeList occ::io::point_charges_from_file

(

const std::string &

)

point_charges_from_string()

PointChargeFileReader::PointChargeList occ::io::point_charges_from_string

(

const std::string &

)

valid_json_format_string()

bool occ::io::valid_json_format_string ( const std::string &  str )

inline

write_obj_file()

void occ::io::write_obj_file	(	const std::string &	filename,
		const IsosurfaceMesh &	mesh,
		const VertexProperties &	properties
	)

write_ply_file()

void occ::io::write_ply_file	(	const std::string &	filename,
		const Eigen::Matrix3Xf &	vertices,
		const Eigen::Matrix3Xi &	faces
	)

write_ply_mesh()

void occ::io::write_ply_mesh	(	const std::string &	filename,
		const IsosurfaceMesh &	mesh,
		const VertexProperties &	properties,
		bool	binary = true
	)