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//package nt;
import javax.swing.*;
import java.awt.*;
import java.awt.event.*;
import java.applet.*;
import java.text.*;
public class P25 extends JPanel implements ActionListener, ItemListener
{
private JLabel l1, l2, l3, l4, l5;
private JTextField t1, t2, t3, t4, t5;
private JCheckBox cb1, cb2, cb3;
private JTextArea txtout;
private JScrollPane ct;
private JComboBox combo;
boolean bst, atn, hbk;
Mira3D pan3D;
public MoleculaT MW;
formato fd;
public P25 ()
{
setLayout (new BorderLayout ());
Box ct1 = Box.createHorizontalBox ();
ct1.setBorder (BorderFactory.
createCompoundBorder (BorderFactory.
createTitledBorder ("Inner indices and length. (\u212B)"), BorderFactory.createEtchedBorder (1)));
l1 = new JLabel (" i= ");
l2 = new JLabel (" j= ");
l3 = new JLabel (" l= ");
t1 = new JTextField (" 5");
t1.addActionListener (this);
t2 = new JTextField (" 5");
t2.addActionListener (this);
t3 = new JTextField ("10");
t3.addActionListener (this);
ct1.add (l1);
ct1.add (t1);
ct1.add (l2);
ct1.add (t2);
ct1.add (l3);
ct1.add (t3);
Box cls = Box.createHorizontalBox ();
cls.setBorder (BorderFactory.
createCompoundBorder (BorderFactory.createTitledBorder ("Shells and spacing."), BorderFactory.createEtchedBorder (1)));
l4 = new JLabel (" N= ");
l5 = new JLabel (" S= ");
t4 = new JTextField ("2");
t4.addActionListener (this);
t5 = new JTextField ("2.48");
t5.addActionListener (this);
cls.add (l4);
cls.add (t4);
cls.add (l5);
cls.add (t5);
combo = new JComboBox ();
combo.addItem ("No endings");
combo.addItem ("Hydrogen");
combo.addItem ("Nitrogen");
Box cv = Box.createVerticalBox ();
cb1 = new JCheckBox ("Ball & Stick (b)");
cb1.addItemListener (this);
bst = false;
cb2 = new JCheckBox ("Atom labels (l)");
cb2.addItemListener (this);
atn = false;
cb3 = new JCheckBox ("Cut back (c)");
cb3.addItemListener (this);
hbk = false;
cv.add (cb1);
cv.add (cb2);
cv.add (cb3);
JButton b = new JButton ("CREATE");
b.addActionListener (this);
txtout = new JTextArea ("", 20, 6);
ct = new JScrollPane (txtout);
txtout.setEditable (false);
Font fo = new Font ("Courier", 1, 12);
txtout.setFont (fo);
Box c0 = Box.createVerticalBox ();
c0.add (ct1);
c0.add (cls);
c0.add (combo);
c0.add (b);
JPanel c1 = new JPanel ();
c1.setLayout (new BorderLayout ());
c1.add (c0, BorderLayout.NORTH);
c1.add (ct, BorderLayout.CENTER);
c1.add (cv, BorderLayout.SOUTH);
pan3D = new Mira3D ();
add (pan3D, BorderLayout.CENTER);
add (c1, BorderLayout.WEST);
}
public void actionPerformed (ActionEvent ev)
{
int i1, j1, n;
double l, s;
try {
i1 = Integer.parseInt (t1.getText ().trim ()); //pillamos indice se tubos
j1 = Integer.parseInt (t2.getText ().trim ());
n = Integer.parseInt (t4.getText ().trim ());
l = Double.parseDouble (t3.getText ().trim ());
s = Double.parseDouble (t5.getText ().trim ());
}
catch (Exception e) {
JOptionPane.showMessageDialog (null, "Stop: wrong input", "Stop", 0);
return;
}
if (i1 == 0 && j1 == 0) {
JOptionPane.showMessageDialog (null, "Error: Inner tube's indices are incorrect", "Error", JOptionPane.ERROR_MESSAGE);
return;
}
//Y giramos automaticamente los indices de los tubos hasta meterlos el el primer sextante
boolean cambio1 = false;
for (; (i1 < 0) || (j1 < 0);) {
int i1n = -j1;
int j1n = i1 + j1;
i1 = i1n;
j1 = j1n;
cambio1 = true;
}
if (i1 == 0) {
i1 = j1;
j1 = 0;
} //minirevis
if (cambio1) {
JOptionPane.showMessageDialog (null,
"Warning: Indices automatically translated to ("
+ i1 + "," + j1 + ")", "Warning", JOptionPane.INFORMATION_MESSAGE);
t1.setText ("" + i1);
t2.setText ("" + j1);
}
generatubo (i1, j1, l, n, s);
}
void generatubo (int a, int b, double c, int nshells, double sshell)
{
formato fi, fd;
fd = new formato (8, "##0.00"); //para los radios de los tubos
MW = new MoleculaT ();
Nanotubo NT = new Nanotubo (a, b);
MW.setInfo ("Multi-walled nanotube with "); //+nshells+" shells and inner indices ("+a+","+b+")");
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);
if (guess > 6000) {
JOptionPane.showMessageDialog (null, "Structure will have more than 6000 Atoms. Process stopped.", "STOP", 0);
return;
} else if (guess > 4000) {
int sale = JOptionPane.showConfirmDialog (null,
"Structure will have more than 4000 Atoms. Continue at your own risk",
"Warning", 0);
if (sale == 1)
return;
} else if (guess > 2000)
JOptionPane.showMessageDialog (null, "Big Structure: using low-consuming display.", "Big molecule", 1);
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);
MW.addVert (x, y, z, 6);
MW.addVert (xc, yc, zc, 6);
}}
double rad1 = 0.01 * (int) (100 * NT.radio ());
txtout.setText ("Tube 1 is (" + a + "," + b + "), r=" + fd.aCadena (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 ());
txtout.setText (txtout.getText () + "\nTube " + (j + 1) + " is (" + ni + "," + nj + "), r=" + fd.aCadena (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);
MW.addVert (x, y, z, 6);
MW.addVert (xc, yc, zc, 6);
}}
}
MW.centrar ();
MW.ponconec ();
if (combo.getSelectedItem () == "Hydrogen") {
MW.cierraH ();
MW.ponconec ();
} else if (combo.getSelectedItem () == "Nitrogen") {
MW.cierraN ();
MW.ponconec ();
}
//MW.setInfo(MW.getInfo()+" and length "+c+" A.");
fi = new formato (5, "#####"); //para los enteros
StringBuffer pdb = new StringBuffer ("");
Minimol mmol = new Minimol (MW);
for (int i = 0; i < mmol.nvert; i++) {
String lab = mmol.minietiqs[i];
pdb.append ("HETATM" + fi.aCadena (i + 1) + " " +
lab + " " + fi.aCadena (i + 1) +
" " + fd.aCadena (mmol.miniverts[i].x) + fd.aCadena (mmol.miniverts[i].y) + fd.aCadena (mmol.miniverts[i].z) + "\n");
}
for (int i = 0; i < mmol.nvert; i++) //CONECTIVIDAD
{
pdb.append ("CONECT" + fi.aCadena (i + 1));
for (int j = 1; j <= mmol.miniconec[i][0]; j++)
pdb.append (fi.aCadena (mmol.miniconec[i][j] + 1));
pdb.append ("\n");
}
pdb = pdb.append ("END");
txtout.setText (pdb + "");
pan3D.cargarMol (MW);
pan3D.repaint ();
}
public MoleculaT molT ()
{
return MW;
}
public void itemStateChanged (ItemEvent e)
{
Object source = e.getItemSelectable ();
if (source == cb1) {
if (e.getStateChange () == ItemEvent.DESELECTED)
bst = false;
else
bst = true;
pan3D.repinta (bst, atn, hbk);
} else if (source == cb2) {
if (e.getStateChange () == ItemEvent.DESELECTED)
atn = false;
else
atn = true;
pan3D.repinta (bst, atn, hbk);
} else if (source == cb3) {
if (e.getStateChange () == ItemEvent.DESELECTED)
hbk = false;
else
hbk = true;
pan3D.repinta (bst, atn, hbk);
}
//Now that we know which button was pushed, find out
//whether it was selected or deselected.
}
}
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