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分子結合のページに戻る。
分子結合 (付録) のページに戻る。
下のソースプログラムをそのままテキストエディタ（メモ帳など）にコピー and ペースト すれば、簡単にコンパイルと実行できる。
(この class file name は ethane2 なので、このテキストエディタを "ethane2.java" とセーブしてコンパイルしてほしい。)
ここでは 1 MM = 1 × 10-14 meter という新しい単位を使用している。
この JAVA プログラムは ほぼすべてのブラウザで起動できると思います。
JAVA のあるバージョンによっては、コンパイル後に " -Xlint : unchecked --- " という注意書きが 画面上にでる可能性があります。
しかし それらのメッセージを無視して そのまま実行できます。
中心電荷を +4.00 (= +6.0 - 2.0e ) でなく +4.22 とした理由は このプログラム や このプログラム ( 炭素の視覚化 ) を実行すれば理解できます。
詳細な方法に関しては 分子結合 (付録) を参照のこと。
import java.awt.*;
import java.awt.event.*;
import javax.swing.*;
import java.util.Scanner;
public class ethane2 extends JPanel
{
public static void main(String arg[])
{
JFrame frame = new JFrame("CH3-CH3 (ethane-new)"); // set frame
J2DPanel j2dpanel = new J2DPanel();
frame.getContentPane().add(j2dpanel); frame.setSize(1180,700);
frame.setVisible(true); frame.setBackground(Color.black);
frame.setDefaultCloseOperation(JFrame.EXIT_ON_CLOSE);
}
}
class J2DPanel extends JPanel implements ActionListener
{
double pai=3.141592653589793; double epsi=8.85418781787346e-12;
double h=6.62606896e-34; double elc=1.60217653e-19;
double me=9.1093826e-31;
double suh=5292.0*5292.0*1000.0; // suh = Bohr radius^2 * 1000
int labe=0;
double CC=15351.0; double CH=10940.0; // bond length
JTextField elp[][]=new JTextField[17][11]; // each electron text
// elpp[][] = electron text (after moving)
JTextField elpp[][]=new JTextField[4][11];
JTextField mmpho[][]=new JTextField[4][3]; // mmpho= nuclei text
JTextField impho=new JTextField(7); // impho = total V text
JTextField imphoo=new JTextField(7); // total V (after moving) text
JTextField averwa0=new JTextField(7); // average de Broglie wave text
JTextField averwa4=new JTextField(7);
JTextField averwa8=new JTextField(7);
JTextField averwael=new JTextField(7);
JButton b1=new JButton("C-C (MM)");
String ope[]={"13000","13500","14000","14500","15351","16000","16500","17000", "18000","19000"};
JComboBox coom=new JComboBox(ope);
double rtw=Math.sqrt(2); double rth=Math.sqrt(3);
double rsi=Math.sqrt(6); double rfi=Math.sqrt(5);
double hpr[][]=new double[15][11]; // each electron parameters
double den=4.22; // central charge Z
double hpr3[][]=new double[15][11]; // symmetric position of ele0-7
double hprr[][]=new double[15][11]; // aftter-ele parameters
double hens = 6415.0; double henr =(hens*2.0)/rsi;
double heno=(henr*rsi)/6.0; double hent=henr/rth; double henf=2.0*hent;
// te1 = initial electron coordinates
double te1[][]={{hens, 0.0, 0.0}, {-heno, 0.0, henf},
{-heno, -henr, -hent}, {-heno, henr, -hent},
{hens, 0.0, 0.0}, {-heno, 0.0, henf},
{-heno, -henr, -hent}, {-heno, henr, -hent},
{-1885.0, -3464.0, -666.0},
{-1885.0, 2309.0, -2666.0}, {3771.0, 1154.0, -666.0},
{1885.0, -2309.0, 2666.0},{-3771.0, -1154.0, 666.0},
{1885.0, 3464.0, 666.0}, {0.0, 0.0, 4000.0}};
// te2= ele8-13 vector
double te2[][]={{0.0, 0.0, -10000.0}, {4714.0, 8660.3, 1666.7}, {4714.0,-5773.5,6666.7}, {-9428.1,-2886.8,1666.7}};
double hen3=10940.0; double henrr=(hen3*2.0)/rsi; double hen1=(henrr*rsi)/6.0; double hen2=henrr/rth; double hen4=2.0*hen2;
double henp1= hen1+15351.0;
// nux[0-7][0-2] = nuclei coordinates
// nux[0-7][3] = each nucleus charge
double nux[][]={{0, 0, 0, den},{15351, 0, 0, den}, {-hen1, 0, hen4, 1}, {-hen1, -henrr, -hen2, 1},{-hen1, henrr, -hen2,1},{henp1, henrr, hen2, 1},
{henp1, -henrr, hen2, 1}, {henp1, 0, -hen4, 1}
};
public J2DPanel()
{
setBackground(Color.black);
JPanel p=new JPanel();
p.setLayout(new GridLayout(24,12));
int aaa=0;
double tx,ty,tz,tkk;
for (int el=0; el <=14; el++) {
for (int pos=0; pos <=2; pos++) {
elp[el][pos]=new JTextField(7);
// Only electron 0,1,4,5,vir8 textboxes can be changed
if (el==0 && pos==0 ) {elp[el][pos].addActionListener(this); }
if (el==1 ) {elp[el][pos].addActionListener(this); }
if (el==4 && pos==0) {elp[el][pos].addActionListener(this);}
if (el==5 ) {elp[el][pos].addActionListener(this); }
// elp[14][]= virtual 8-10 electron coordinate
if (el==14 ) {elp[el][pos].addActionListener(this); }
hpr[el][pos]=0.0; hprr[el][pos]=0.0; hpr3[el][pos]=0.0;
}}
for (int el=0; el <=14; el++) {
for (int pos=3; pos <=10; pos++) {
elp[el][pos]=new JTextField(7);
hpr[el][pos]=0.0; hprr[el][pos]=0.0; hpr3[el][pos]=0.0;
}}
for (int el=0; el <=3; el++) {
for (int pos=0; pos <=10; pos++) {
elpp[el][pos]=new JTextField(7);
}}
for (int el=0; el <=1; el++) {
for (int pos=0; pos <=10; pos++) {
elp[15+el][pos]=new JTextField(7);
}}
// mmpho[0-1][]=C0 and C1 nuc's textboxes
// mmpho[2-3][]=H0 and H3 nuc's textboxes
for (int el=0; el <=3; el++) {
for (int pos=0; pos <=2; pos++) {
mmpho[el][pos]=new JTextField(7);
}}
// layout
String sihy[]={"eNo ", "+X(MM)", "+Y(MM)", "+Z(MM)", "nuc(MM)",
"V(eV)", "cforce ", "rforce", "Waves", " -- ", " -- ", " -- "};
for (int el=0; el <=11; el++) {
p.add(new Label(sihy[el]));
}
p.add(new Label("C0 ele 0 "));
for (int pos=0; pos <=10; pos++) {
p.add(elp[0][pos]);
}
p.add(new Label("-- ele 1 "));
for (int pos=0; pos <=10; pos++) {
p.add(elp[1][pos]);
}
p.add(new Label("-- 2 "));
for (int pos=0; pos <=10; pos++) {
p.add(elp[2][pos]);
}
p.add(new Label("-- 3 "));
for (int pos=0; pos <=10; pos++) {
p.add(elp[3][pos]);
}
p.add(new Label("C1 ele 4 "));
for (int pos=0; pos <=10; pos++) {
p.add(elp[4][pos]);
}
p.add(new Label("-- ele 5 "));
for (int pos=0; pos <=10; pos++) {
p.add(elp[5][pos]);
}
p.add(new Label("-- 6 "));
for (int pos=0; pos <=10; pos++) {
p.add(elp[6][pos]);
}
p.add(new Label("-- 7 "));
for (int pos=0; pos <=10; pos++) {
p.add(elp[7][pos]);
}
p.add(new Label(" "));
for (int pos=0; pos <=10; pos++) {
p.add(elp[15][pos]);
}
p.add(new Label("Virtual 8-13"));
for (int pos=0; pos <=10; pos++) {
p.add(elp[14][pos]);
}
for (int el=8; el <=13; el++) {
if (el != 8 && el !=11 ) {
p.add(new Label("... "+el+" "));}
if (el==8) {p.add(new Label("** H0 e8"));}
if (el==11) {p.add(new Label("** H3 e11"));}
for (int pos=0; pos <=10; pos++) {
p.add(elp[el][pos]);
}}
p.add(new Label(" "));
for (int pos=0; pos <=10; pos++) {
p.add(elp[16][pos]);
}
p.add(new Label("C0 nuc ")); p.add(mmpho[0][0]);
p.add(new Label("H0 nuc ")); p.add(mmpho[2][0]);
p.add(new Label("total V ")); p.add(impho);
p.add(new Label("avewave 0-3")); p.add(averwa0);
p.add(new Label("avewave 4-7")); p.add(averwa4);
p.add(new Label(" -- ")); p.add(mmpho[0][1]);
p.add(new Label("C1 nuc ")); p.add(mmpho[1][0]);
p.add(new Label("H3 nuc ")); p.add(mmpho[3][0]);
p.add(new Label("af tV ")); p.add(imphoo);
p.add(new Label("avewave 8-10")); p.add(averwa8);
p.add(new Label("avewave 11-13")); p.add(averwael);
p.add(new Label(" -- ")); p.add(mmpho[1][1]);
p.add(new Label("afel 0 "));
for (int pos=0; pos <=10; pos++) {
p.add(elpp[0][pos]);
}
p.add(new Label("afel 4 "));
for (int pos=0; pos <=10; pos++) {
p.add(elpp[1][pos]);
}
p.add(new Label("afel 8 "));
for (int pos=0; pos <=10; pos++) {
p.add(elpp[2][pos]);
}
p.add(new Label("afel 11 "));
for (int pos=0; pos <=8; pos++) {
p.add(elpp[3][pos]);
}
p.add(b1); p.add(coom);
coom.setSelectedItem("15351"); b1.addActionListener(this);
add(p,"South");
double xx,yy,zz;
for (int el=0; el <=14; el++) {
double nnuc=Math.sqrt(te1[el][0]*te1[el][0]+te1[el][1]*te1[el][1]+te1[el][2]*te1[el][2]);
aaa=(int)(nnuc);
// elp[el][3] = distance between each electron and close nucleus
elp[el][3].setText("nuc "+Integer.toString(aaa));
// te1[el][0-2] = relative coordinate of each electron wrt. nucleus
// hpr[el][0-2] = absolute coordinate of each electron
for (int jou=0; jou <=2; jou++) {
hpr[el][jou]=te1[el][jou];
if (el > 3 && el < 8 ) { hpr[el][jou]=te1[el][jou] + nux[1][jou];}
if (el > 7 && el < 14) { hpr[el][jou]=te1[el][jou] + nux[el-6][jou];}
xx = te1[el][jou]; // show relative coordinate texts
elp[el][jou].setText(Integer.toString((int)xx));
}}
} // public J2DPanel() end
public void actionPerformed(ActionEvent e) {
String ss;
labe=0; // labe = mark
if (e.getSource() == b1) {labe=3;} // click C-C button
if (labe == 3) { // C-C length change
ss=(String)coom.getSelectedItem();
if (ss=="13000") {CC=13000;} if (ss=="13500") {CC=13500;}
if (ss=="14000") {CC=14000;} if (ss=="14500") {CC=14500;}
if (ss=="15351") {CC=15351;} if (ss=="16000") {CC=16000;}
if (ss=="16500") {CC=16500;} if (ss=="17000") {CC=17000;}
if (ss=="18000") {CC=18000;} if (ss=="19000") {CC=19000;}
hen3=10940.0; henr=(hen3*2.0)/rsi;
hen1=(henr*rsi)/6.0; hen2=henr/rth; hen4=2.0*hen2;
henp1= hen1+CC;
double noxxx[][]={{0, 0, 0},{CC, 0, 0}, {-hen1, 0, hen4}, {-hen1, -henr, -hen2},{-hen1, henr, -hen2},{henp1, henr, hen2},
{henp1, -henr, hen2}, {henp1, 0, -hen4}};
for (int ett=0; ett <=7; ett++) {
for (int sws=0; sws <=2; sws++) {
nux[ett][sws]=noxxx[ett][sws];
}}
} // if ( labe == 3 ) end
repaint();
}
public void update(Graphics g)
{
paint(g);
}
public void paintComponent(Graphics g)
{
double kro,krr,krk,kwr,kww,kro2,krr2,krk2,kwr2,kww2,
pot,pota,potb,potc,potd,gx,gy,gz,ggx,ggy,ggz,ttav,toav;
int ex,ey,ez,xk,yk,zk; String ww,pxw,pyw;
double rhp[][]= {{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},
{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0}, {0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},
{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0}, {0,0,0,0,0,0,0}};
double rhp5[][]= {{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},
{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0}, {0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},
{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0}, {0,0,0,0,0,0,0}};
double rpp[][]= {{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},
{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0}, {0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},
{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0}, {0,0,0,0,0,0,0}};
double rpp5[][]= {{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},
{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0}, {0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},
{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0}, {0,0,0,0,0,0,0}};
double mmp[][]={{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0}, {0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0}};
double mpp[][]={{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0}, {0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0}};
double teqq[][]={{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0}};
double teqqq[][]={{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0}};
gx = 0.0; gy = 0.0; gz = 0.0;
kro = 0.0; kro2=0.0 ; krr2=0.0; krk2=0.0; kwr2=0.0; kww2=0.0;
double ede1=0.5; // split charge -- 0.5 times 8 = 4 valence electrons
// get each coordinate from textboxes
ww=elp[0][0].getText(); hpr[0][0]=Double.parseDouble(ww);
hpr[0][1]=0.0; hpr[0][2]=0.0;
ww=elp[1][0].getText(); hpr[1][0]=Double.parseDouble(ww);
ww=elp[1][2].getText(); hpr[1][2]=Double.parseDouble(ww);
hpr[1][1]=0.0;
ww=elp[4][0].getText(); hpr[4][0]=Double.parseDouble(ww)+CC;
hpr[4][1]=0.0; hpr[4][2]=0.0;
ww=elp[5][0].getText(); hpr[5][0]=Double.parseDouble(ww)+CC;
ww=elp[5][2].getText(); hpr[5][2]=Double.parseDouble(ww);
hpr[5][1]=0.0;
// get virtual ele8-13 coordinates
ww= elp[14][0].getText(); gx=Double.parseDouble(ww); hpr[14][0]=gx;
ww= elp[14][1].getText(); gy=Double.parseDouble(ww); hpr[14][1]=gy;
ww= elp[14][2].getText(); gz=Double.parseDouble(ww); hpr[14][2]=gz;
kww=Math.sqrt(hpr[14][0]*hpr[14][0]+hpr[14][1]*hpr[14][1]+hpr[14][2]*hpr[14][2]);
elp[14][3].setText(Integer.toString((int)kww));
// set ele 2-3 coordinates based on ele 1
double cor=Math.cos(60.0*(pai/180.0));
double sor=Math.sin(60.0*(pai/180.0));
hpr[2][0]=hpr[1][0]; hpr[3][0] = hpr[1][0];
hpr[2][2] = -cor*hpr[1][2]; hpr[3][2]= -cor*hpr[1][2];
hpr[2][1] = -sor*hpr[1][2]; hpr[3][1]= sor*hpr[1][2];
for (int yp=2; yp <=3; yp++) {
for (int kj=0; kj <=2; kj++) {
elp[yp][kj].setText(Integer.toString((int)hpr[yp][kj]));
}}
// set ele 6-7 coordinates based on ele 5
hpr[6][0]=hpr[5][0]; hpr[7][0] = hpr[5][0];
hpr[6][2] = -cor*hpr[5][2]; hpr[7][2]= -cor*hpr[5][2];
hpr[6][1] = -sor*hpr[5][2]; hpr[7][1]= sor*hpr[5][2];
for (int yp=6; yp <=7; yp++) {
for (int kj=0; kj <=2; kj++) {
krk=hpr[yp][kj];
if (kj==0) {krk=krk-CC;}
elp[yp][kj].setText(Integer.toString((int)krk));
}
}
for (int yp=8; yp <=10; yp++) {
for (int kj=0; kj <=2; kj++) {
hpr[yp][kj] = (nux[yp-6][kj] * gx)/CH - (te2[yp-7][kj]*gz)/10000.0;
elp[yp][kj].setText(Integer.toString((int)hpr[yp][kj]));
hpr[yp][kj] = hpr[yp][kj] + nux[yp-6][kj];
}}
ez=0;
for (int yp=11; yp <=13; yp++) {
if (yp==11) { ez = 2;} if (yp==12) { ez = 3;}
if (yp==13) { ez = 1;}
for (int kj=0; kj <=2; kj++) {
hpr[yp][kj] = (-nux[ez+1][kj] * gx)/CH + (te2[ez][kj]*gz)/10000.0;
elp[yp][kj].setText(Integer.toString((int)hpr[yp][kj]));
hpr[yp][kj] = hpr[yp][kj] + nux[yp-6][kj];
}}
// hpr3[][] symmetric position of ele 0-7 wrt. C nuclei
for (int yp=0; yp <=3; yp++) {
for (int kj=0; kj <=2; kj++) {
hpr3[yp][kj] = -hpr[yp+4][kj];
if (kj==0) { hpr3[yp][kj] = -(hpr[yp+4][kj]-CC); }
}}
for (int yp=4; yp <=7; yp++) {
for (int kj=0; kj <=2; kj++) {
hpr3[yp][kj] = -hpr[yp-4][kj];
if (kj==0) { hpr3[yp][kj] = -hpr[yp-4][kj]+CC; }
}}
toav=0.0; ggy=0.0; // toav=total potential energy
double ppot;
// interaction among electron 8-13
for (int yp=8; yp <=13; yp++) {
for (int kj=8; kj <=13; kj++) {
if (yp < kj ) {
// kro = distance among electrons
kro=Math.sqrt((hpr[yp][0]-hpr[kj][0])*(hpr[yp][0]-hpr[kj][0])+
(hpr[yp][1]-hpr[kj][1])*(hpr[yp][1]-hpr[kj][1])+
(hpr[yp][2]-hpr[kj][2])*(hpr[yp][2]-hpr[kj][2]));
if (kro==0) {kro=5000.0;}
// ppot = each potential energy (eV)
ppot=(elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
// rhp[el][3] = potential energy of each electron
rhp[yp][3]=rhp[yp][3]+ppot/2.0; rhp[kj][3]=rhp[kj][3]+ppot/2.0;
toav=toav+ppot; // toav = total potential energy
for (int jou=0; jou <=2; jou++) {
ggx=(suh*(hpr[yp][jou]-hpr[kj][jou]))/(kro*kro*kro);
// rhp[el][0-2] = force acting on each electron
rhp[yp][jou]=rhp[yp][jou]+ggx; rhp[kj][jou]=rhp[kj][jou]-ggx;
}
}}}
// interaction between electron 0-7 and 8-13
krr=0.0; potb=0.0; ggy=0.0;
for (int yp=8; yp <=13; yp++) {
for (int kj=0; kj <=7; kj++) {
kro=Math.sqrt((hpr[yp][0]-hpr[kj][0])*(hpr[yp][0]-hpr[kj][0])+
(hpr[yp][1]-hpr[kj][1])*(hpr[yp][1]-hpr[kj][1])+
(hpr[yp][2]-hpr[kj][2])*(hpr[yp][2]-hpr[kj][2]));
// krr = distance between ele8-13 and symmetric ele0-7
krr=Math.sqrt((hpr[yp][0]-hpr3[kj][0])*(hpr[yp][0]-hpr3[kj][0])+
(hpr[yp][1]-hpr3[kj][1])*(hpr[yp][1]-hpr3[kj][1])+
(hpr[yp][2]-hpr3[kj][2])*(hpr[yp][2]-hpr3[kj][2]));
// split potential energy into two (ele 0-7 and their symmetric )
ppot=(ede1*elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
potb=(ede1*elc*elc*6.241509e18)/(4.0*pai*epsi*krr*1.0e-14);
rhp[yp][3]=rhp[yp][3]+ppot/2.0+potb/2.0;
rhp[kj][3]=rhp[kj][3]+ppot/2.0+potb/2.0;
toav=toav+ppot+potb;
for (int jou=0; jou <=2; jou++) {
ggx=(ede1*suh*(hpr[yp][jou]-hpr[kj][jou]))/(kro*kro*kro);
ggy=(ede1*suh*(hpr[yp][jou]-hpr3[kj][jou]))/(krr*krr*krr);
ggz=(suh*(hpr[yp][jou]-hpr[kj][jou]))/(kro*kro*kro);
rhp[yp][jou]=rhp[yp][jou]+ggx+ggy;
// rhp5[0-7][0-2] = force acting on electron 0-7
rhp5[kj][jou]=rhp5[kj][jou]-ggz;
}
}}
// interaction among electrons 0-7
for (int yp=0; yp <=7; yp++) {
for (int kj=0; kj <=7; kj++) {
if (yp < kj ) { // kro=distance between electrons
kro=Math.sqrt((hpr[yp][0]-hpr[kj][0])*(hpr[yp][0]-hpr[kj][0])+
(hpr[yp][1]-hpr[kj][1])*(hpr[yp][1]-hpr[kj][1])+
(hpr[yp][2]-hpr[kj][2])*(hpr[yp][2]-hpr[kj][2]));
if (kro==0) {kro=5000.0;}
ppot=(elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
// rhp[][3]=each electron's potential energy (eV)
rhp[yp][3]=rhp[yp][3]+ppot/2.0; rhp[kj][3]=rhp[kj][3]+ppot/2.0;
toav=toav+ppot;
for (int jou=0; jou <=2; jou++) {
ggx=(suh*(hpr[yp][jou]-hpr[kj][jou]))/(kro*kro*kro);
// rhp5[el][0-2] = force acting on electron 0-7
rhp5[yp][jou]=rhp5[yp][jou]+ggx; rhp5[kj][jou]=rhp5[kj][jou]-ggx;
}
}}}
// interaction between electron 8-13 and nuclei
for (int yp=8; yp <=13; yp++) {
for (int rv=0; rv <=7; rv++) {
kro=Math.sqrt((hpr[yp][0]-nux[rv][0])*(hpr[yp][0]-nux[rv][0])+
(hpr[yp][1]-nux[rv][1])*(hpr[yp][1]-nux[rv][1])+
(hpr[yp][2]-nux[rv][2])*(hpr[yp][2]-nux[rv][2]));
if (kro == 0) {kro=5000.0;}
// ppot = each potential energy between ele and nuclei
ppot=-(nux[rv][3]*elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
toav = toav + ppot; rhp[yp][3] = rhp[yp][3] + ppot;
// rhp[el][6] = potential between electron and other nuclei
zk = yp -6;
if ( rv != zk ) { rhp[yp][6] = rhp[yp][6] + ppot;}
for (int jou=0; jou <=2; jou++) { // force component
ggx=(suh*nux[rv][3]*(hpr[yp][jou]-nux[rv][jou]))/(kro*kro*kro);
// rhp[el][0-2] = force component acting on each electron
// mmp[ev][0-2] = force component acting on each nucleus
rhp[yp][jou] = rhp[yp][jou] - ggx;
mmp[rv][jou] = mmp[rv][jou] + ggx;
}
}}
// interaction between electron 0-7 and hydrogen nuclei
ggz=0.0;
for (int rv=2; rv <=7; rv++) {
for (int yp=0; yp <=7; yp++) {
kro=Math.sqrt((hpr[yp][0]-nux[rv][0])*(hpr[yp][0]-nux[rv][0])+
(hpr[yp][1]-nux[rv][1])*(hpr[yp][1]-nux[rv][1])+
(hpr[yp][2]-nux[rv][2])*(hpr[yp][2]-nux[rv][2]));
krr=Math.sqrt((hpr3[yp][0]-nux[rv][0])*(hpr3[yp][0]-nux[rv][0])+
(hpr3[yp][1]-nux[rv][1])*(hpr3[yp][1]-nux[rv][1])+
(hpr3[yp][2]-nux[rv][2])*(hpr3[yp][2]-nux[rv][2]));
ppot=-(ede1*nux[rv][3]*elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
ggz=-(ede1*nux[rv][3]*elc*elc*6.241509e18)/(4.0*pai*epsi*krr*1.0e-14);
toav = toav + ppot+ggz;
rhp[yp][3] = rhp[yp][3] + ppot+ggz;
rhp[yp][6] = rhp[yp][6] + ppot+ggz;
for (int jou=0; jou <=2; jou++) {
ggx=(ede1*suh*nux[rv][3]*(hpr[yp][jou]-nux[rv][jou]))/(kro*kro*kro);
ggy=(ede1*suh*nux[rv][3]*(hpr3[yp][jou]-nux[rv][jou]))/(krr*krr*krr);
ggz=(suh*nux[rv][3]*(hpr[yp][jou]-nux[rv][jou]))/(kro*kro*kro);
rhp5[yp][jou] = rhp5[yp][jou] - ggz;
mmp[rv][jou] = mmp[rv][jou] + ggx+ggy;
}
}}
// interaction between electron0-7 and C nuclei
for (int yp=0; yp <=7; yp++) {
for (int rv=0; rv <=1; rv++) {
// kro = distance between ele0-7 and C nuclei
kro=Math.sqrt((hpr[yp][0]-nux[rv][0])*(hpr[yp][0]-nux[rv][0])+
(hpr[yp][1]-nux[rv][1])*(hpr[yp][1]-nux[rv][1])+
(hpr[yp][2]-nux[rv][2])*(hpr[yp][2]-nux[rv][2]));
// krr = distance between symmetric ele0-7 and C nuclei
krr=Math.sqrt((hpr3[yp][0]-nux[rv][0])*(hpr3[yp][0]-nux[rv][0])+
(hpr3[yp][1]-nux[rv][1])*(hpr3[yp][1]-nux[rv][1])+
(hpr3[yp][2]-nux[rv][2])*(hpr3[yp][2]-nux[rv][2]));
ppot=-(ede1*nux[rv][3]*elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
ggz=-(ede1*nux[rv][3]*elc*elc*6.241509e18)/(4.0*pai*epsi*krr*1.0e-14);
toav = toav +ppot+ggz; rhp[yp][3] = rhp[yp][3] + ppot+ggz;
// rhp[el][6] = potential between electron and other nuclei
if ( yp < 4 && rv==1 ) {
rhp[yp][6] = rhp[yp][6] + ppot+ggz; }
if ( yp > 3 && rv==0 ) {
rhp[yp][6] = rhp[yp][6] + ppot+ggz; }
for (int jou=0; jou <=2; jou++) {
ggx=(ede1*suh*nux[rv][3]*(hpr[yp][jou]-nux[rv][jou]))/(kro*kro*kro);
ggy=(ede1*suh*nux[rv][3]*(hpr3[yp][jou]-nux[rv][jou]))/(krr*krr*krr);
ggz=(suh*nux[rv][3]*(hpr[yp][jou]-nux[rv][jou]))/(kro*kro*kro);
// force component
rhp5[yp][jou] = rhp5[yp][jou] - ggz;
mmp[rv][jou] = mmp[rv][jou] + ggx+ggy;
}}}
// among nuclei
pota = 0.0; // pota = potential V among nuclei
for (int yp=0; yp <=7; yp++) {
for (int kj=0; kj <=7; kj++) {
if (yp < kj ) {
kro = Math.sqrt((nux[yp][0]-nux[kj][0])*(nux[yp][0]-nux[kj][0]) + (nux[yp][1]-nux[kj][1])*(nux[yp][1]-nux[kj][1]) + (nux[yp][2]-nux[kj][2])*(nux[yp][2]-nux[kj][2]) );
if (kro == 0) {kro=5000.0;}
ppot = (nux[yp][3]*nux[kj][3]*elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
toav=toav+ppot; pota=pota+ppot;
for (int jou=0; jou <=2; jou++) {
ggx=(suh*nux[yp][3]*nux[kj][3]*(nux[yp][jou]-nux[kj][jou]))/(kro*kro*kro);
mmp[yp][jou] = mmp[yp][jou] + ggx; mmp[kj][jou] = mmp[kj][jou] - ggx;
// mmp[][3-5] = force component only among nuclei
mmp[yp][jou+3] = mmp[yp][jou+3] + ggx; mmp[kj][jou+3] = mmp[kj][jou+3] - ggx;
}
}}}
ex=(int)(toav*100.0); ggx=ex/100.0;
impho.setText("tV "+Double.toString(ggx)); // show total V
gz = 0.0;
for (int yp=0; yp <=13; yp++) {
gz = gz + rhp[yp][6];
}
// distribute nuclear V to each electron based on rhp[el][6]
for (int yp=0; yp <=13; yp++) {
rhp[yp][3] = rhp[yp][3] + (pota * rhp[yp][6])/gz;
}
gz=0.0;
for (int yp=0; yp <=7; yp++) {
gz = gz + rhp[yp][3];
}
for (int yp=0; yp <=7; yp++) {
rhp[yp][3] = gz/8.0;
}
// noxx[0][0-2] = center coordinate of electron 0-3
// noxx[1][0-2] = center coordinate of electron 4-7
double noxx[][]={{0,0,0},{0,0,0}};
for (int yp=0; yp <=3; yp++) {
for (int jou=0; jou <=2; jou++) {
noxx[0][jou]=noxx[0][jou]+hpr[yp][jou];
noxx[1][jou]=noxx[1][jou]+hpr[yp+4][jou];
}}
for (int jou=0; jou <=2; jou++) {
noxx[0][jou]=noxx[0][jou]/4.0;
noxx[1][jou]=noxx[1][jou]/4.0;
}
for (int yp=0; yp <=3; yp++) {
for (int kj=0; kj <=3; kj++) {
if (yp < kj ) {
kro=Math.sqrt((hpr[yp][0]-hpr[kj][0])*(hpr[yp][0]-hpr[kj][0])+
(hpr[yp][1]-hpr[kj][1])*(hpr[yp][1]-hpr[kj][1])+
(hpr[yp][2]-hpr[kj][2])*(hpr[yp][2]-hpr[kj][2]));
if (kro==0) {kro=5000.0;}
ppot=(elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
// teqq[0-3][3] = potential energy only in carbon 0
teqq[yp][3] = teqq[yp][3] + ppot/2.0;
teqq[kj][3] = teqq[kj][3] + ppot/2.0;
for (int jou=0; jou <=2; jou++) {
ggx=(suh*(hpr[yp][jou]-hpr[kj][jou]))/(kro*kro*kro);
// teqq[0-3][0-2] = force component only in carbon 0
teqq[yp][jou]=teqq[yp][jou]+ggx; teqq[kj][jou]=teqq[kj][jou]-ggx;
}
}}}
for (int yp=4; yp <=7; yp++) {
for (int kj=4; kj <=7; kj++) {
if (yp < kj ) {
ez = 0;
kro=Math.sqrt((hpr[yp][0]-hpr[kj][0])*(hpr[yp][0]-hpr[kj][0])+
(hpr[yp][1]-hpr[kj][1])*(hpr[yp][1]-hpr[kj][1])+
(hpr[yp][2]-hpr[kj][2])*(hpr[yp][2]-hpr[kj][2]));
if (kro==0) {kro=5000.0;}
ppot=(elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
// teqq[4-7][3] = potential energy only in carbon 1
teqq[yp][3] = teqq[yp][3] + ppot/2.0; teqq[kj][3] = teqq[kj][3] + ppot/2.0;
for (int jou=0; jou <=2; jou++) {
ggx=(suh*(hpr[yp][jou]-hpr[kj][jou]))/(kro*kro*kro);
// teqq[4-7][0-2] = force component only in carbon 1
teqq[yp][jou]=teqq[yp][jou]+ggx; teqq[kj][jou]=teqq[kj][jou]-ggx;
}
}}}
// interaction between electron 0-3 (4-7) and center (noxx[0,1])
for (int yp=0; yp <=1; yp++) {
for (int rv=0; rv <=3; rv++) {
ez = rv+yp*4;
kro=Math.sqrt((hpr[ez][0]-noxx[yp][0])*(hpr[ez][0]-noxx[yp][0])+
(hpr[ez][1]-noxx[yp][1])*(hpr[ez][1]-noxx[yp][1])+
(hpr[ez][2]-noxx[yp][2])*(hpr[ez][2]-noxx[yp][2]));
if (kro == 0) {kro=5000.0;}
ppot=(elc*elc*den*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
teqq[ez][3]=teqq[ez][3]-ppot;
for (int jou=0; jou <=2; jou++) {
ggx=(suh*den*(hpr[ez][jou]-noxx[yp][jou]))/(kro*kro*kro);
teqq[ez][jou]=teqq[ez][jou]-ggx;
}}}
// show electron 0-7 data
for (int yp=0; yp <=7; yp++) {
ex=(int)(rhp[yp][3]*100.0); ggx=ex/100.0;
elp[yp][4].setText("V "+Double.toString(ggx)); //show electron 0-3 's V
kro = Math.sqrt(hpr[yp][0]*hpr[yp][0]+hpr[yp][1]*hpr[yp][1]+hpr[yp][2]*hpr[yp][2]);
if ( yp > 3 ) {kro= Math.sqrt((hpr[yp][0]-CC)*(hpr[yp][0]-CC)+hpr[yp][1]*hpr[yp][1]+hpr[yp][2]*hpr[yp][2]);}
ex=(int)(kro);
// show distance between ele0-7 and their C nucleus
elp[yp][3].setText("nuc "+Integer.toString(ex));
ex = 0; if (yp > 3) {ex=1;}
ez=yp-(ex*4)+1;
rhp[yp][4] = -(nux[ez][0]*rhp5[yp][0] +nux[ez][1]*rhp5[yp][1] + nux[ez][2]*rhp5[yp][2])/CH;
if (yp ==0 || yp == 4 ) {
rhp[yp][4] = -(nux[1][0]*rhp5[yp][0] +nux[1][1]*rhp5[yp][1] + nux[1][2]*rhp5[yp][2])/CC;
}
rhp[yp][5] = 0.0; // rhp[0-7][4], cf = force component toward center
ex=(int)(rhp[yp][4]);
if (yp > 0) {
elp[yp][5].setText("cf "+Integer.toString(ex));}
if (yp == 0) {
elp[yp][5].setText("cf "+Integer.toString(ex) + " *");}
elp[yp][6].setText("rf "+Integer.toString(0));
}
// vvh[0-5][0-2] = each electron vector toward C-H line
double vvh[][]=new double[6][6];
for (int yp=8; yp <=13; yp++) {
ez=yp-6; ggx=1.0;
if (yp==11) { ez=3; ggx = -1.0;}
if (yp==12) { ez=4; ggx = -1.0;}
if (yp==13) { ez=2; ggx = -1.0;}
// kro = projection of each coordinate vector to C-H line
kro=ggx*(hpr[yp][0]*nux[ez][0]+hpr[yp][1]*nux[ez][1]+hpr[yp][2]*nux[ez][2])/CH;
if ( yp > 10 ) {
kro=ggx*((hpr[yp][0]-CC)*nux[ez][0]+hpr[yp][1]*nux[ez][1]+hpr[yp][2]*nux[ez][2])/CH;
}
for (int kj=0; kj <=2; kj++) {
vvh[yp-8][kj] = ggx*(nux[ez][kj]*kro)/CH;
ggz = hpr[yp][kj];
if ( yp > 10 && kj ==0 ) {
ggz = hpr[yp][kj]- CC;
}
// vvh[0-5][0-2] = each electron vector toward C-H line
vvh[yp-8][kj] = vvh[yp-8][kj] - ggz;
}
}
// show electron 8-13 data
for (int yp=8; yp <=13; yp++) {
ez=yp-6; ggz=1.0;
if (yp==11) { ez=3; ggz = -1.0;}
if (yp==12) { ez=4; ggz = -1.0;}
if (yp==13) { ez=2; ggz = -1.0;}
ex=(int)(rhp[yp][3]*100.0); ggx=ex/100.0;
elp[yp][4].setText("V "+Double.toString(ggx));
kro=Math.sqrt((hpr[yp][0]-nux[yp-6][0])*(hpr[yp][0]-nux[yp-6][0])+
(hpr[yp][1]-nux[yp-6][1])*(hpr[yp][1]-nux[yp-6][1])+
(hpr[yp][2]-nux[yp-6][2])*(hpr[yp][2]-nux[yp-6][2]));
if (kro == 0) {kro=5000.0;}
ex=(int)(kro);
elp[yp][3].setText("nuc "+Integer.toString(ex));
rhp[yp][4] = -ggz*(nux[ez][0]*rhp[yp][0] +nux[ez][1]*rhp[yp][1] + nux[ez][2]*rhp[yp][2])/CH;
krr = Math.sqrt( vvh[yp-8][0]*vvh[yp-8][0]+vvh[yp-8][1]*vvh[yp-8][1]+ vvh[yp-8][2]*vvh[yp-8][2] );
rhp[yp][5] = (vvh[yp-8][0]*rhp[yp][0] +vvh[yp-8][1]*rhp[yp][1] + vvh[yp-8][2]*rhp[yp][2])/krr;
// rhp[][4] = force toward center
ex=(int)(rhp[yp][4]);
elp[yp][5].setText("cf "+Integer.toString(ex));
// rhp[][5] = force toward C-H line
ex=(int)(rhp[yp][5]);
elp[yp][6].setText("rf "+Integer.toString(ex));
krr = Math.sqrt( vvh[yp-8][0]*vvh[yp-8][0]+vvh[yp-8][1]*vvh[yp-8][1]+ vvh[yp-8][2]*vvh[yp-8][2] );
// vvh[0-6][3-5] = force vector toward center
gx = (rhp[yp][4] * krr) / rhp[yp][5];
for (int kj=0; kj <=2; kj++) {
vvh[yp-8][kj+3] = -ggz*(nux[ez][kj] * gx)/CH;
}
}
// show electron 8-13 de Broglie waves
for (int yp=8; yp <=13; yp++) {
// gz = total force acting on each ele8-13
gz = Math.sqrt(rhp[yp][0]*rhp[yp][0]+rhp[yp][1]*rhp[yp][1]+rhp[yp][2]*rhp[yp][2]);
gy=(gz*elc*elc)/(4.0*pai*epsi*suh*1.0e-28); // gy=force (N)
gx=Math.sqrt((-1.0*rhp[yp][3]*1.602177e-19)/me); // gx=velocity (m/s)
ggx=(me*gx*gx)/gy; // ggx="temporary" radius
ggy=(2*pai*ggx*me*gx)/h; // ggy=de Broglie's waves
hpr[yp][3]=ggy; // hpr[][3] = waves
ex=(int)(ggy*1000); ggy=ex/1000.0;
elp[yp][7].setText("wn "+Double.toString(ggy));
}
// show electon 0-7 de Broglie wave
for (int yp=0; yp <=7; yp++) {
gz = Math.sqrt(teqq[yp][0]*teqq[yp][0]+teqq[yp][1]*teqq[yp][1]+teqq[yp][2]*teqq[yp][2]);
gy=(gz*elc*elc)/(4.0*pai*epsi*suh*1.0e-28); // gy=force (N)
gx=Math.sqrt((-1.0*teqq[yp][3]*1.602177e-19)/me); // gx=velocity (m/s)
ggx=(me*gx*gx)/gy;
ggy=(2*pai*ggx*me*gx)/h;
hpr[yp][3]=ggy;
ex=(int)(ggy*1000); ggy=ex/1000.0;
elp[yp][7].setText("wn "+Double.toString(ggy));
}
for (int rv=0; rv <=1; rv++) {
ww=" FX ";
ex=(int)(mmp[rv][0]);
mmpho[rv][0].setText(ww+Integer.toString(ex) + " *");
}
for (int rv=0; rv <=1; rv++) {
gx = -(nux[2][0]*mmp[2][0] +nux[2][1]*mmp[2][1] + nux[2][2]*mmp[2][2])/CH;
if ( rv == 1) {
gx = (nux[3][0]*mmp[5][0] +nux[3][1]*mmp[5][1] + nux[3][2]*mmp[5][2])/CH;
}
ex=(int)(gx);
mmpho[rv+2][0].setText("CF "+Integer.toString(ex));
}
// upper table ends
for (int yp=0; yp <=7; yp++) {
for (int jou=0; jou <=2; jou++) {
hprr[yp][jou] = hpr[yp][jou];
} }
// hprr[8-13][0-2] = ele8-13 coordinates after moving in force direction
for (int yp=8; yp <=13; yp++) {
for (int kj=0; kj <=2; kj++) {
hprr[yp][kj] = hpr[yp][kj] + vvh[yp-8][kj+3] * 2.0 ;
}}
toav=0.0; // toav= total potential energy (after moving)
// interaction among ele8-13 (after)
for (int yp=8; yp <=13; yp++) {
for (int kj=8; kj <=13; kj++) {
if (yp < kj ) {
kro=Math.sqrt((hprr[yp][0]-hprr[kj][0])*(hprr[yp][0]-hprr[kj][0])+
(hprr[yp][1]-hprr[kj][1])*(hprr[yp][1]-hprr[kj][1])+
(hprr[yp][2]-hprr[kj][2])*(hprr[yp][2]-hprr[kj][2]));
if (kro==0) {kro=5000.0;}
ppot=(elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
rpp[yp][3]=rpp[yp][3]+ppot/2.0; rpp[kj][3]=rpp[kj][3]+ppot/2.0;
toav=toav+ppot;
for (int jou=0; jou <=2; jou++) {
ggx=(suh*(hprr[yp][jou]-hprr[kj][jou]))/(kro*kro*kro);
rpp[yp][jou]=rpp[yp][jou]+ggx; rpp[kj][jou]=rpp[kj][jou]-ggx;
}
}}}
// interaction between ele8-13 (after) and ele0-7
krr=0.0; potb=0.0; ggy=0.0;
for (int yp=8; yp <=13; yp++) {
for (int kj=0; kj <=7; kj++) {
kro=Math.sqrt((hprr[yp][0]-hprr[kj][0])*(hprr[yp][0]-hprr[kj][0])+
(hprr[yp][1]-hprr[kj][1])*(hprr[yp][1]-hprr[kj][1])+
(hprr[yp][2]-hprr[kj][2])*(hprr[yp][2]-hprr[kj][2]));
krr=Math.sqrt((hprr[yp][0]-hpr3[kj][0])*(hprr[yp][0]-hpr3[kj][0])+
(hprr[yp][1]-hpr3[kj][1])*(hprr[yp][1]-hpr3[kj][1])+
(hprr[yp][2]-hpr3[kj][2])*(hprr[yp][2]-hpr3[kj][2]));
ppot=(ede1*elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
potb=(ede1*elc*elc*6.241509e18)/(4.0*pai*epsi*krr*1.0e-14);
rpp[yp][3]=rpp[yp][3]+ppot/2.0+potb/2.0;
rpp[kj][3]=rpp[kj][3]+ppot/2.0+potb/2.0;
toav=toav+ppot+potb;
for (int jou=0; jou <=2; jou++) {
ggx=(ede1*suh*(hprr[yp][jou]-hprr[kj][jou]))/(kro*kro*kro);
ggy=(ede1*suh*(hprr[yp][jou]-hpr3[kj][jou]))/(krr*krr*krr);
ggz=(suh*(hprr[yp][jou]-hprr[kj][jou]))/(kro*kro*kro);
// rpp[][0-2] = force component
rpp[yp][jou]=rpp[yp][jou]+ggx+ggy;
// rpp5[0-7][0-2] = force acting on ele0-7 (after)
rpp5[kj][jou]=rpp5[kj][jou]-ggz;
}
}}
// interaction among electrons 0-7
for (int yp=0; yp <=7; yp++) {
for (int kj=0; kj <=7; kj++) {
if (yp < kj ) { // kro=distance between electrons
kro=Math.sqrt((hprr[yp][0]-hprr[kj][0])*(hprr[yp][0]-hprr[kj][0])+
(hprr[yp][1]-hprr[kj][1])*(hprr[yp][1]-hprr[kj][1])+
(hprr[yp][2]-hprr[kj][2])*(hprr[yp][2]-hprr[kj][2]));
if (kro==0) {kro=5000.0;} // rhp[][3]=each electron's potential energy
ppot=(elc*elc*6.241509e18)/(4*pai*epsi*kro*1.0e-14);
rpp[yp][3]=rpp[yp][3]+ppot/2.0; rpp[kj][3]=rpp[kj][3]+ppot/2.0;
toav=toav+ppot;
for (int jou=0; jou <=2; jou++) {
ggx=(suh*(hprr[yp][jou]-hprr[kj][jou]))/(kro*kro*kro);
rpp5[yp][jou]=rpp5[yp][jou]+ggx; rpp5[kj][jou]=rpp5[kj][jou]-ggx;
}
}}}
// between electron and each nucleus
for (int yp=8; yp <=13; yp++) {
for (int rv=0; rv <=7; rv++) {
kro=Math.sqrt((hprr[yp][0]-nux[rv][0])*(hprr[yp][0]-nux[rv][0])+
(hprr[yp][1]-nux[rv][1])*(hprr[yp][1]-nux[rv][1])+
(hprr[yp][2]-nux[rv][2])*(hprr[yp][2]-nux[rv][2]));
if (kro == 0) {kro=5000.0;}
ppot=-(nux[rv][3]*elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
toav = toav + ppot; rpp[yp][3] = rpp[yp][3] + ppot;
zk = yp -6;
if ( rv != zk ) { rpp[yp][6] = rpp[yp][6] + ppot;}
for (int jou=0; jou <=2; jou++) { // force component
ggx=(suh*nux[rv][3]*(hprr[yp][jou]-nux[rv][jou]))/(kro*kro*kro);
rpp[yp][jou] = rpp[yp][jou] - ggx;
mpp[rv][jou] = mpp[rv][jou] + ggx;
}
}}
// between ele0-7 and H nuclei
ggz=0.0;
for (int rv=2; rv <=7; rv++) {
for (int yp=0; yp <=7; yp++) {
kro=Math.sqrt((hprr[yp][0]-nux[rv][0])*(hprr[yp][0]-nux[rv][0])+
(hprr[yp][1]-nux[rv][1])*(hprr[yp][1]-nux[rv][1])+
(hprr[yp][2]-nux[rv][2])*(hprr[yp][2]-nux[rv][2]));
krr=Math.sqrt((hpr3[yp][0]-nux[rv][0])*(hpr3[yp][0]-nux[rv][0])+
(hpr3[yp][1]-nux[rv][1])*(hpr3[yp][1]-nux[rv][1])+
(hpr3[yp][2]-nux[rv][2])*(hpr3[yp][2]-nux[rv][2]));
ppot=-(ede1*nux[rv][3]*elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
ggz=-(ede1*nux[rv][3]*elc*elc*6.241509e18)/(4.0*pai*epsi*krr*1.0e-14);
toav = toav + ppot+ggz; rpp[yp][3] = rpp[yp][3] + ppot+ggz;
rpp[yp][6] = rpp[yp][6] + ppot+ggz;
for (int jou=0; jou <=2; jou++) { // force component
ggx=(ede1*suh*nux[rv][3]*(hpr[yp][jou]-nux[rv][jou]))/(kro*kro*kro);
ggy=(ede1*suh*nux[rv][3]*(hpr3[yp][jou]-nux[rv][jou]))/(krr*krr*krr);
ggz=(suh*nux[rv][3]*(hpr[yp][jou]-nux[rv][jou]))/(kro*kro*kro);
rpp5[yp][jou] = rpp5[yp][jou] - ggz;
mpp[rv][jou] = mpp[rv][jou] + ggx+ggy;
}
}}
// between ele0-7 and C nuclei
for (int yp=0; yp <=7; yp++) {
for (int rv=0; rv <=1; rv++) {
kro=Math.sqrt((hprr[yp][0]-nux[rv][0])*(hprr[yp][0]-nux[rv][0])+
(hprr[yp][1]-nux[rv][1])*(hprr[yp][1]-nux[rv][1])+
(hprr[yp][2]-nux[rv][2])*(hprr[yp][2]-nux[rv][2]));
krr=Math.sqrt((hpr3[yp][0]-nux[rv][0])*(hpr3[yp][0]-nux[rv][0])+
(hpr3[yp][1]-nux[rv][1])*(hpr3[yp][1]-nux[rv][1])+
(hpr3[yp][2]-nux[rv][2])*(hpr3[yp][2]-nux[rv][2]));
ppot=-(ede1*nux[rv][3]*elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
ggz=-(ede1*nux[rv][3]*elc*elc*6.241509e18)/(4.0*pai*epsi*krr*1.0e-14);
toav = toav +ppot+ggz; rpp[yp][3] = rpp[yp][3] + ppot+ggz;
if ( yp < 4 && rv==1 ) {
rpp[yp][6] = rpp[yp][6] + ppot+ggz; }
if ( yp > 3 && rv==0 ) {
rpp[yp][6] = rpp[yp][6] + ppot+ggz; }
for (int jou=0; jou <=2; jou++) {
ggx=(ede1*suh*nux[rv][3]*(hprr[yp][jou]-nux[rv][jou]))/(kro*kro*kro);
ggy=(ede1*suh*nux[rv][3]*(hpr3[yp][jou]-nux[rv][jou]))/(krr*krr*krr);
ggz=(suh*nux[rv][3]*(hprr[yp][jou]-nux[rv][jou]))/(kro*kro*kro);
rpp5[yp][jou] = rpp5[yp][jou] - ggz;
mpp[rv][jou] = mpp[rv][jou] + ggx+ggy;
}
}}
// add interaction among nuclei
toav = toav + pota;
for (int rv=0; rv <=7; rv++) {
for (int jou=0; jou <=2; jou++) {
mpp[rv][jou]=mpp[rv][jou]+mmp[rv][jou+3];
}}
gz = 0.0; // distribute nucler V to ele based on rpp[][6]
for (int yp=0; yp <=13; yp++) {
gz = gz + rpp[yp][6];
}
for (int yp=0; yp <=13; yp++) {
rpp[yp][3] = rpp[yp][3] + (pota * rpp[yp][6])/gz;
}
gz=0.0;
for (int yp=0; yp <=7; yp++) {
gz = gz + rpp[yp][3];
}
for (int yp=0; yp <=7; yp++) {
rpp[yp][3] = gz/8.0;
}
ex=(int)(toav*100.0); ggx=ex/100.0;
imphoo.setText("tV "+Double.toString(ggx)); // show total V (after moving)
// show date of electron 0, 4, 8, 11 after moving
for (int yp=0; yp <=3; yp++) {
ez=0; ey=1; xk=0; krk=CC; ggz=1.0;
if (yp==1) { ez=1; ey=1; xk=4; krk=CC; ggz=1.0; }
if (yp==2) { ez=2; ey=2; xk=8; krk=CH; ggz=1.0; }
if (yp==3) { ez=5; ey=3; xk=11 ; krk=CH; ggz=-1.0; }
for (int jou=0; jou <=2; jou++) {
ex=(int)(hprr[xk][jou]-nux[ez][jou]);
elpp[yp][jou].setText(Integer.toString(ex));
}
kro = Math.sqrt((hprr[xk][0] - nux[ez][0])*(hprr[xk][0]-nux[ez][0])+(hprr[xk][1]-nux[ez][1])*(hprr[xk][1]-nux[ez][1])+(hprr[xk][2]-nux[ez][2])*(hprr[xk][2]-nux[ez][2]));
if (kro == 0) {kro=5000.0;}
ex=(int)(kro);
elpp[yp][3].setText("nuc "+Integer.toString(ex));
ex=(int)(rpp[xk][3]*100.0); ggx=ex/100.0;
elpp[yp][4].setText("V "+Double.toString(ggx));
rpp[xk][4] = -ggz*(nux[ey][0]*rpp[xk][0] +nux[ey][1]*rpp[xk][1] + nux[ey][2]*rpp[xk][2])/krk;
rpp5[xk][4] = -ggz*(nux[ey][0]*rpp5[xk][0] +nux[ey][1]*rpp5[xk][1] + nux[ey][2]*rpp5[xk][2])/krk;
ex=(int)(rpp[xk][4]);
if (xk < 8) {ex=(int)(rpp5[xk][4]);}
elpp[yp][5].setText("cf "+Integer.toString(ex));
elpp[yp][6].setText("rf "+Integer.toString(0));
gz = Math.sqrt(rpp[xk][0]*rpp[xk][0]+rpp[xk][1]*rpp[xk][1]+rpp[xk][2]*rpp[xk][2]);
if ( xk < 7 ) {
gz = Math.sqrt(teqq[xk][0]*teqq[xk][0]+teqq[xk][1]*teqq[xk][1]+teqq[xk][2]*teqq[xk][2]);
}
gy=(gz*elc*elc)/(4.0*pai*epsi*suh*1.0e-28); // gy=force (N)
gx=Math.sqrt((-1.0*rpp[xk][3]*1.602177e-19)/me); // gx=velocity (m/s)
if ( xk < 7 ) {
gx=Math.sqrt((-1.0*teqq[xk][3]*1.602177e-19)/me);
}
// show each de Broglie wave
ggx=(me*gx*gx)/gy; // ggx = centrifugal radius
ggy=(2*pai*ggx*me*gx)/h; // ggy = waves in one orbit
hprr[xk][3]=ggy;
ex=(int)(ggy*1000); ggy=ex/1000.0;
elpp[yp][7].setText("wn "+Double.toString(ggy));
}
for (int yp=0; yp <=7; yp++) {
gz = Math.sqrt(teqq[yp][0]*teqq[yp][0]+teqq[yp][1]*teqq[yp][1]+teqq[yp][2]*teqq[yp][2]);
gy=(gz*elc*elc)/(4.0*pai*epsi*suh*1.0e-28); // gy=force (N)
gx=Math.sqrt((-1.0*teqq[yp][3]*1.602177e-19)/me); // gx=velocity (m/s)
ggx=(me*gx*gx)/gy;
ggy=(2*pai*ggx*me*gx)/h;
hprr[yp][3]=ggy; // hprr[][3] = each de Broglie wave
}
for ( int yp=8; yp <=13; yp++ ) {
gz = Math.sqrt(rpp[yp][0]*rpp[yp][0]+rpp[yp][1]*rpp[yp][1]+rpp[yp][2]*rpp[yp][2]);
gy=(gz*elc*elc)/(4.0*pai*epsi*suh*1.0e-28); // gy=force (N)
gx=Math.sqrt((-1.0*rpp[yp][3]*1.602177e-19)/me); // gx=velocity (m/s)
ggx=(me*gx*gx)/gy;
ggy=(2*pai*ggx*me*gx)/h;
hprr[yp][3]=ggy;
}
ggx=0.0; gx=0.0; gy=0.0; gz=0.0;
for (int yp=0; yp <=3; yp++) {
ggx = (hpr[yp][3]+hprr[yp][3])/2.0;
ggy = (hpr[yp+4][3]+hprr[yp+4][3])/2.0;
gx=gx+ggx; gy=gy+ggy;
}
gx=gx/4.0; gy=gy/4.0;
// show average wave of ele 0-3
ex=(int)(gx*1000); gx=ex/1000.0;
averwa0.setText("wn "+Double.toString(gx));
// show average wave of ele 4-7
ex=(int)(gy*1000); gy=ex/1000.0;
averwa4.setText("wn "+Double.toString(gy));
// show average wave of ele 0 and 4
gz = (hpr[0][3]+hprr[0][3]+hpr[4][3]+hprr[4][3])/4.0;
ex=(int)(gz*1000); gz=ex/1000.0;
elp[13][10].setText("0,4ave "+Double.toString(gz));
gx = (hpr[8][3]+hprr[8][3]+hpr[9][3]+hprr[9][3]+hpr[10][3]+hprr[10][3])/6.0;
// show average wave of ele 8-10
ex=(int)(gx*1000); gx=ex/1000.0;
averwa8.setText("wn "+Double.toString(gx));
gx = (hpr[11][3]+hprr[11][3]+hpr[12][3]+hprr[12][3]+hpr[13][3]+hprr[13][3])/6.0;
// show average wave of ele 11-13
ex=(int)(gx*1000); gx=ex/1000.0;
averwael.setText("wn "+Double.toString(gx));
}
}