BALL  1.4.1
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Public Member Functions | Public Attributes | List of all members
BALL::MMFF94Torsion::Torsion Struct Reference

see MMFFTOR.PAR More...

#include <BALL/MOLMEC/MMFF94/MMFF94Torsion.h>

Public Member Functions

 Torsion ()

Public Attributes

Index type
Atomatom1
Atomatom2
Atomatom3
Atomatom4
double v1
double v2
double v3
double energy
double angle
bool heuristic

Detailed Description

see MMFFTOR.PAR

Definition at line 33 of file MMFF94Torsion.h.

Constructor & Destructor Documentation

BALL::MMFF94Torsion::Torsion::Torsion ( )

Member Data Documentation

double BALL::MMFF94Torsion::Torsion::angle

Definition at line 45 of file MMFF94Torsion.h.

Atom* BALL::MMFF94Torsion::Torsion::atom1

Definition at line 38 of file MMFF94Torsion.h.

Atom* BALL::MMFF94Torsion::Torsion::atom2

Definition at line 39 of file MMFF94Torsion.h.

Atom* BALL::MMFF94Torsion::Torsion::atom3

Definition at line 40 of file MMFF94Torsion.h.

Atom* BALL::MMFF94Torsion::Torsion::atom4

Definition at line 41 of file MMFF94Torsion.h.

double BALL::MMFF94Torsion::Torsion::energy

Definition at line 44 of file MMFF94Torsion.h.

bool BALL::MMFF94Torsion::Torsion::heuristic

Definition at line 46 of file MMFF94Torsion.h.

Index BALL::MMFF94Torsion::Torsion::type

Definition at line 37 of file MMFF94Torsion.h.

double BALL::MMFF94Torsion::Torsion::v1

Definition at line 42 of file MMFF94Torsion.h.

double BALL::MMFF94Torsion::Torsion::v2

Definition at line 42 of file MMFF94Torsion.h.

double BALL::MMFF94Torsion::Torsion::v3

Definition at line 42 of file MMFF94Torsion.h.