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// Copyright 2006-2007 Nanorex, Inc. See LICENSE file for details.
/* $Id$ */
#ifndef ATOMO_H_INCLUDED
#define ATOMO_H_INCLUDED
#include "pto3D.h"
#include "TabPe.h"
class Atomo
{
public:
pto3D vert;
int *mconec;
int selec;
String etiq;
String pers;
double r; //de doubles
int tipo;
int *mconecA; //array de conec alternativas (para newzmat)
int index;
Atomo () {
vert = pto3D (0.0, 0.0, 0.0);
tipo = 0;
r = 0.0;
selec = 0;
etiq = " ";
pers = " ";
mconec = new int[10];
mconecA = new int[10];
mconec[0] = 0;
mconecA[0] = 0;
index = -1;
}
Atomo (pto3D p, int t) {
tipo = t;
vert = p.clona ();
etiq = periodicTable()->getSimbolo (t);
pers = " ";
r = periodicTable()->getSize (t);
mconec = new int[10];
mconecA = new int[10];
mconec[0] = 0;
mconecA[0] = 0;
index = -1;
}
friend std::ostream& operator<< (std::ostream& s, const Atomo& a) {
s << "<Atom " << a.index << " " <<
a.vert.x << " " << a.vert.y << " " << a.vert.z << ">";
return s;
}
};
#endif
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