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// Copyright 2006-2007 Nanorex, Inc. See LICENSE file for details.
/* $Id$ */
#include <iostream>
#include <math.h>
#include <stdlib.h>
#include "W1.h"
#include "Nanotubo.h"
/*
* (a, b) - nanotube chirality
* c - nanotube length in angstroms
* terminator - an element number for terminating atoms, ignored if not HYDROGEN or NITROGEN
*/
W1::W1(int a, int b, double c, int terminator)
{
molecule = MoleculaT ();
molecule.vaciar (); // vaciar --> empty/clear: remove all atoms and bonds
Nanotubo NT = Nanotubo (a, b);
// estimated number of atoms
// int guess = (int) (NT.radio () * 2 * M_PI * c * 0.34);
// In the original code, this was used as a basis to not compute structures that were
// too big. I think the reason for not doing them was that they took too long with
// bond enumeration as an order-N-squared operation.
double x, xc, y, yc, z, zc;
for (int i = 1; i * NT.deltaz () <= c; i++) {
for (int j = 1; j <= NT.d (); j++) {
x = NT.deltaz () * i;
xc = NT.deltaz () * i + NT.deltazc ();
y = NT.radio () * (float) sin (NT.deltaphi () * i +
2 * (float) M_PI / NT.d () * j);
yc = NT.radio () * (float) sin (NT.deltaphi () * i +
NT.deltaphic () +
2 * (float) M_PI / NT.d () * j);
z = NT.radio () * (float) cos (NT.deltaphi () * i +
2 * (float) M_PI / NT.d () * j);
zc = NT.radio () * (float) cos (NT.deltaphi () * i +
NT.deltaphic () +
2 * (float) M_PI / NT.d () * j);
molecule.addVert (x, y, z, 6);
molecule.addVert (xc, yc, zc, 6);
}
}
finish(terminator);
}
int main(int argc, char *argv[])
{
int a, b, terminator, index;
double c;
char *p, *outputfile;
if (argc < 7)
goto bad_input;
a = strtol(argv[1], &p, 10);
if (*p != '\0') goto bad_input;
b = strtol(argv[2], &p, 10);
if (*p != '\0') goto bad_input;
c = strtod(argv[3], &p);
if (*p != '\0') goto bad_input;
terminator = strtol(argv[4], &p, 10);
if (*p != '\0') goto bad_input;
index = strtol(argv[5], &p, 10);
if (*p != '\0') {
bad_input:
std::cerr << "BAD INPUT\n";
return -1;
}
outputfile = argv[6];
W1 w1 = W1(a, b, c, terminator);
w1.molecule.mmp(outputfile, index);
return 0;
}
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