CDPL::Chem::MOL2ChargeType Namespace Reference

Provides constants for the specification of the atom charge type in Tripos MOL2 files. More...

Variables
constexpr unsigned int	UNKNOWN = 0
constexpr unsigned int	NO_CHARGES = 1
constexpr unsigned int	DEL_RE = 2
constexpr unsigned int	GASTEIGER = 3
constexpr unsigned int	GAST_HUCK = 4
constexpr unsigned int	HUCKEL = 5
constexpr unsigned int	PULLMAN = 6
constexpr unsigned int	GAUSS80 = 7
constexpr unsigned int	AMPAC = 8
constexpr unsigned int	MULLIKEN = 9
constexpr unsigned int	DICT = 10
constexpr unsigned int	MMFF94 = 11
constexpr unsigned int	USER = 12

Detailed Description

Provides constants for the specification of the atom charge type in Tripos MOL2 files.

Variable Documentation

UNKNOWN

constexpr unsigned int CDPL::Chem::MOL2ChargeType::UNKNOWN = 0

constexpr

NO_CHARGES

constexpr unsigned int CDPL::Chem::MOL2ChargeType::NO_CHARGES = 1

constexpr

DEL_RE

constexpr unsigned int CDPL::Chem::MOL2ChargeType::DEL_RE = 2

constexpr

GASTEIGER

constexpr unsigned int CDPL::Chem::MOL2ChargeType::GASTEIGER = 3

constexpr

GAST_HUCK

constexpr unsigned int CDPL::Chem::MOL2ChargeType::GAST_HUCK = 4

constexpr

HUCKEL

constexpr unsigned int CDPL::Chem::MOL2ChargeType::HUCKEL = 5

constexpr

PULLMAN

constexpr unsigned int CDPL::Chem::MOL2ChargeType::PULLMAN = 6

constexpr

GAUSS80

constexpr unsigned int CDPL::Chem::MOL2ChargeType::GAUSS80 = 7

constexpr

AMPAC

constexpr unsigned int CDPL::Chem::MOL2ChargeType::AMPAC = 8

constexpr

MULLIKEN

constexpr unsigned int CDPL::Chem::MOL2ChargeType::MULLIKEN = 9

constexpr

DICT

constexpr unsigned int CDPL::Chem::MOL2ChargeType::DICT = 10

constexpr

MMFF94

constexpr unsigned int CDPL::Chem::MOL2ChargeType::MMFF94 = 11

constexpr

USER

constexpr unsigned int CDPL::Chem::MOL2ChargeType::USER = 12

constexpr