CDPL::Chem::MOL2ChargeType Namespace Reference

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

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

Detailed Description

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

Variable Documentation

UNKNOWN

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

NO_CHARGES

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

DEL_RE

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

GASTEIGER

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

GAST_HUCK

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

HUCKEL

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

PULLMAN

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

GAUSS80

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

AMPAC

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

MULLIKEN

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

DICT

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

MMFF94

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

USER

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