Atom Struct Reference

#include <ReadData.h>

List of all members.

Public Attributes
REAL	x
REAL	y
REAL	z
int	id
int	idFrg
int	idLoc
CSmallString	type
bool	ch

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Detailed Description

Basic data structure to contain atom informations

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Member Data Documentation

bool Atom::ch

flag if the atom is part of restrain (if yes we need to count with it)

int Atom::id

uniq identificator

int Atom::idFrg

id of Fragment

int Atom::idLoc

local id in the scope of fragment

CSmallString Atom::type

Type of Atom like "C,O,H"

REAL Atom::x

Cartesian coordinate - X

REAL Atom::y

Cartesian coordinate - Y

REAL Atom::z

Cartesian coordinate - Z

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The documentation for this struct was generated from the following file:

• ReadData.h

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