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public class W15 extends W1
{
public W15(int a, int b, double c, int nshells, double sshell, int terminator)
{
Nanotubo NT = new Nanotubo (a, b);
molecule = new MoleculaT ();
molecule.setInfo ("Multi-walled nanotube with inner indices (" + a + "," + b + ")" + " and " + nshells + " shells");
if (false) {
int guess = (int) (NT.radio () * 2 * Math.PI * c * 0.34);
for (int i = 1; i <= nshells; i++)
guess = guess + (int) ((NT.radio () + sshell * i) * 2 * Math.PI * c * 0.34);
}
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) Math.sin (NT.deltaphi () * i + 2 * (float) Math.PI / NT.d () * j);
yc = NT.radio () * (float) Math.sin (NT.deltaphi () * i + NT.deltaphic () + 2 * (float) Math.PI / NT.d () * j);
z = NT.radio () * (float) Math.cos (NT.deltaphi () * i + 2 * (float) Math.PI / NT.d () * j);
zc = NT.radio () * (float) Math.cos (NT.deltaphi () * i + NT.deltaphic () + 2 * (float) Math.PI / NT.d () * j);
molecule.addVert (x, y, z, 6);
molecule.addVert (xc, yc, zc, 6);
}
}
double rad1 = 0.01 * (int) (100 * NT.radio ());
logger.info ("Tube 1 is (" + a + "," + b + "), r=" + rad1);
//GENERAMOS EL RESTO DE CAPAS
double A = 2.46;
double dz1 = A * Math.sin (Math.PI / 3 - NT.quiral ());
double dz2 = A * Math.sin (NT.quiral ());
double dx1 = A * Math.cos (Math.PI / 3 - NT.quiral ());
double dx2 = A * Math.cos (NT.quiral ());
int ni = a;
int nj = b;
double zeta = 0;
double cshell = NT.radio () * 2 * Math.PI; //circungitud primera capa
double radpaso = NT.radio () * 2 * Math.PI; //que a su vez es inicio
for (int j = 1; j <= nshells - 1; j++) {
cshell = cshell + sshell * 2 * Math.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 = new Nanotubo (ni, nj);
double rad = 0.01 * (int) (100 * NTC.radio ());
logger.info ("Tube " + (j + 1) + " is (" + ni + "," + nj + "), r=" + rad);
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) Math.sin (NTC.deltaphi ()
* i + 2 * (float)
Math.PI / NTC.d () * k);
yc = NTC.radio () * (float) Math.sin (NTC.deltaphi ()
* i + NTC.deltaphic ()
+ 2 * (float)
Math.PI / NTC.d () * k);
z = NTC.radio () * (float) Math.cos (NTC.deltaphi ()
* i + 2 * (float)
Math.PI / NTC.d () * k);
zc = NTC.radio () * (float) Math.cos (NTC.deltaphi ()
* i + NTC.deltaphic ()
+ 2 * (float)
Math.PI / NTC.d () * k);
molecule.addVert (x, y, z, 6);
molecule.addVert (xc, yc, zc, 6);
}
}
}
finish(terminator);
}
public static void main(String[] argv) {
int a, b, nshell, terminator;
double c, sshell;
a = Integer.parseInt(argv[0]);
b = Integer.parseInt(argv[1]);
c = Double.parseDouble(argv[2]);
nshell = Integer.parseInt(argv[3]);
sshell = Integer.parseInt(argv[4]);
terminator = Integer.parseInt(argv[5]);
W15 w15 = new W15(a, b, c, nshell, sshell, terminator);
System.out.println(w15.mmp());
// System.out.println(w1.pdb());
}
}
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