CDPL::ConfGen::ForceFieldType Namespace Reference

Provides constants that are used to specify the forcefield that shall be used for 3D coordinates refinement and energy calculations. More...

Variables
const unsigned int	MMFF94 = 0
const unsigned int	MMFF94_NO_ESTAT = 1
const unsigned int	MMFF94S = 2
const unsigned int	MMFF94S_NO_ESTAT = 3
const unsigned int	MMFF94S_XOOP = 4
const unsigned int	MMFF94S_XOOP_NO_ESTAT = 5
const unsigned int	MMFF94S_RTOR = 6
const unsigned int	MMFF94S_RTOR_NO_ESTAT = 7
const unsigned int	MMFF94S_RTOR_XOOP = 8
const unsigned int	MMFF94S_RTOR_XOOP_NO_ESTAT = 9

Detailed Description

Provides constants that are used to specify the forcefield that shall be used for 3D coordinates refinement and energy calculations.

Variable Documentation

MMFF94

const unsigned int CDPL::ConfGen::ForceFieldType::MMFF94 = 0

MMFF94_NO_ESTAT

const unsigned int CDPL::ConfGen::ForceFieldType::MMFF94_NO_ESTAT = 1

MMFF94S

const unsigned int CDPL::ConfGen::ForceFieldType::MMFF94S = 2

MMFF94S_NO_ESTAT

const unsigned int CDPL::ConfGen::ForceFieldType::MMFF94S_NO_ESTAT = 3

MMFF94S_XOOP

const unsigned int CDPL::ConfGen::ForceFieldType::MMFF94S_XOOP = 4

MMFF94S_XOOP_NO_ESTAT

const unsigned int CDPL::ConfGen::ForceFieldType::MMFF94S_XOOP_NO_ESTAT = 5

MMFF94S_RTOR

const unsigned int CDPL::ConfGen::ForceFieldType::MMFF94S_RTOR = 6

MMFF94S_RTOR_NO_ESTAT

const unsigned int CDPL::ConfGen::ForceFieldType::MMFF94S_RTOR_NO_ESTAT = 7

MMFF94S_RTOR_XOOP

const unsigned int CDPL::ConfGen::ForceFieldType::MMFF94S_RTOR_XOOP = 8

MMFF94S_RTOR_XOOP_NO_ESTAT

const unsigned int CDPL::ConfGen::ForceFieldType::MMFF94S_RTOR_XOOP_NO_ESTAT = 9