1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
|
// Copyright 2006-2007 Nanorex, Inc. See LICENSE file for details.
/* $Id$ */
#include <iostream>
#include <math.h>
#include <stdlib.h>
#include "W15.h"
#include "Nanotubo.h"
W15::W15(int a, int b, double c, int nshells, double sshell, int terminator)
{
Nanotubo NT = Nanotubo (a, b);
molecule = MoleculaT ();
String s = String("Multi-walled nanotube with inner indices (");
s += a;
s += ",";
molecule.setInfo (String("Multi-walled nanotube with inner indices (") +
a + "," + b + ")" + " and " + nshells + " shells");
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);
}
}
//GENERAMOS EL RESTO DE CAPAS
double A = 2.46;
double dz1 = A * sin (M_PI / 3 - NT.quiral ());
double dz2 = A * sin (NT.quiral ());
double dx1 = A * cos (M_PI / 3 - NT.quiral ());
double dx2 = A * cos (NT.quiral ());
int ni = a;
int nj = b;
double zeta = 0;
double cshell = NT.radio () * 2 * M_PI; //circungitud primera capa
double radpaso = NT.radio () * 2 * M_PI; //que a su vez es inicio
for (int j = 1; j <= nshells - 1; j++) {
cshell = cshell + sshell * 2 * M_PI; //Objetivo
for (int k = 0; radpaso < cshell; k++) { //radpaso busca al objetivo
if (zeta < 0) {
nj++;
zeta = zeta + dz2;
radpaso = radpaso + dx2;
} else {
ni++;
zeta = zeta - dz1;
radpaso = radpaso + dx1;
}
}
Nanotubo NTC = Nanotubo (ni, nj);
for (int i = 1; i * NTC.deltaz () <= c; i++) {
for (int k = 1; k <= NTC.d (); k++) {
x = NTC.deltaz () * i;
xc = NTC.deltaz () * i + NTC.deltazc ();
y = NTC.radio () * (float) sin (NTC.deltaphi ()
* i + 2 * (float)
M_PI / NTC.d () * k);
yc = NTC.radio () * (float) sin (NTC.deltaphi ()
* i + NTC.deltaphic ()
+ 2 * (float)
M_PI / NTC.d () * k);
z = NTC.radio () * (float) cos (NTC.deltaphi ()
* i + 2 * (float)
M_PI / NTC.d () * k);
zc = NTC.radio () * (float) cos (NTC.deltaphi ()
* i + NTC.deltaphic ()
+ 2 * (float)
M_PI / NTC.d () * k);
molecule.addVert (x, y, z, 6);
molecule.addVert (xc, yc, zc, 6);
}
}
}
finish(terminator);
}
int main(int argc, char *argv[]) {
int a, b, nshell, terminator, index;
double c, sshell;
char *p, *outputfile;
if (argc < 9)
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;
nshell = strtol(argv[4], &p, 10);
if (*p != '\0') goto bad_input;
sshell = strtod(argv[5], &p);
if (*p != '\0') goto bad_input;
terminator = strtol(argv[6], &p, 10);
if (*p != '\0') goto bad_input;
index = strtol(argv[7], &p, 10);
if (*p != '\0') {
bad_input:
std::cerr << "BAD INPUT\n";
return -1;
}
outputfile = argv[8];
W15 w15 = W15(a, b, c, nshell, sshell, terminator);
w15.molecule.mmp(outputfile, index);
return 0;
}
|
