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// Copyright 2006-2007 Nanorex, Inc. See LICENSE file for details.
#ifndef MINIMOL_H_INCLUDED
#define MINIMOL_H_INCLUDED
#include "pto3D.h"
#include "String.h"
#include "MoleculaB.h"
class Minimol
{
String *minietiqs;
String *miniperss;
float *minisizes;
int *miniselec;
double xmin, xmax, ymin, ymax, zmin, zmax;
public:
int nvert;
pto3D *miniverts;
int **miniconec;
Minimol (int nv)
{
nvert = nv;
miniverts = new pto3D[nvert];
minietiqs = new String[nvert];
miniperss = new String[nvert];
minisizes = new float[nvert];
miniselec = new int[nvert];
miniconec = new int*[nvert];
for (int i = 0; i < nvert; i++) {
miniconec[i] = new int[10];
}
}
Minimol (MoleculaB mo)
{
//Creacion de una minimolecula rapida para manipulacion dentro de un visor 3D
//A partir de una molecula compleja tipo MoleculaB
nvert = mo.susatomos.size ();
miniverts = new pto3D[nvert];
minietiqs = new String[nvert];
miniperss = new String[nvert];
minisizes = new float[nvert];
miniselec = new int[nvert];
miniconec = new int*[nvert];
for (int i = 0; i < nvert; i++) {
miniconec[i] = new int[10];
Atomo *at = mo.susatomos.get(i);
miniverts[i] = pto3D (at->vert.x, at->vert.y, at->vert.z);
minietiqs[i] = at->etiq;
miniperss[i] = at->pers;
minisizes[i] = (float) at->r;
miniselec[i] = 0;
for (int j = 0; j < 10; j++)
miniconec[i][j] = at->mconec[j];
}
}
void vaciar ();
void girox (double th);
void giroy (double th);
void giroz (double th);
double getDim ();
double distancia (int a, int b);
double angulo (int a, int b, int c); //OJO EN GRADOS;
double dihedro (int a, int b, int c, int d);
int selecstatus (int i);
void selecciona (int i, int status);
void deselecciona ();
Minimol clona ();
double getLejania ();
};
#endif
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