/* many particles - short range Morse 2D */ /* coded by Ikeuchi Mitsuru */ /* ver 0.0.1 2004.12.26 */ import java.awt.*; import java.awt.event.*; import java.applet.*; public class manyParticlesSRM2D extends Applet implements MouseListener, MouseMotionListener, ActionListener, ItemListener, AdjustmentListener, Runnable { /*-------------------------------------- define gloval -----*/ Button bt_go; Choice cm1,ctc,cvw; Scrollbar scf,scr,scs; Thread th = null; Dimension dim; Image imgOff; Graphics gOff; int sleepTime = 50; double sgm = 3.4e-10; /* L-J sigma for Ar (m) */ double dispScale = 8.0/sgm; double xMax = 600.0*sgm; /* x-Box size in (m) */ double yMax = 200.0*sgm; /* y-Box size in (m) */ int Nmt = 300*100; /* number of molecules */ int NN = Nmt + 1; double t = 0.0; /* time (s) */ double dt = 5.0*1.0e-15; /* time division (s) */ int tempMode = 0; double contTemp = 300.0; double scale = 0.12; int dispMode = 4; double setTemp = 10000.0; int started = 0; int dgX, dgY, dgXb, dgYb; double xShift = 0.0; double yShift = 0.0; double rc = 1.0e-9; double rc2 = rc*rc; double AU = 1.661e-27; double EE = 1.602e-19; double AA = 1.0e-10; double Morse[][] = { /* mass charge D(eV) A(A^-1) r0(A) */ /* 0 W */ {183.85 *AU, 0.0*EE, 0.9906*EE, 1.4116/AA, 3.032*AA}, /* 1 Mo*/ { 95.94 *AU, 0.0*EE, 0.8032*EE, 1.5079/AA, 2.976*AA}, /* 2 Cr*/ { 51.996*AU, 0.0*EE, 0.4414*EE, 1.5721/AA, 2.754*AA}, /* 3 Fe*/ { 55.847*AU, 0.0*EE, 0.4174*EE, 1.3885/AA, 2.845*AA}, /* 4 Ni*/ { 58.71 *AU, 0.0*EE, 0.4205*EE, 1.4199/AA, 2.780*AA}, /* 5 Al*/ { 26.98 *AU, 0.0*EE, 0.2703*EE, 1.1646/AA, 3.253*AA}, /* 6 Pb*/ {207.19 *AU, 0.0*EE, 0.2348*EE, 1.1836/AA, 3.733*AA}, /* 7 Cu*/ { 63.54 *AU, 0.0*EE, 0.3429*EE, 1.3588/AA, 2.866*AA}, /* 8 Ag*/ {107.87 *AU, 0.0*EE, 0.3323*EE, 1.3690/AA, 3.115*AA}, /* 9 Ca*/ { 40.08 *AU, 0.0*EE, 0.1623*EE, 0.8054/AA, 4.569*AA}, /*10 Sr*/ { 87.62 *AU, 0.0*EE, 0.1513*EE, 0.7878/AA, 4.988*AA}, /*11 Ba*/ {137.34 *AU, 0.0*EE, 0.1416*EE, 0.6570/AA, 5.373*AA}, /*12 Na*/ { 22.99 *AU, 0.0*EE, 0.0633*EE, 0.5900/AA, 5.336*AA}, /*13 K */ { 39.102*AU, 0.0*EE, 0.0542*EE, 0.4977/AA, 6.369*AA}, /*14 Rb*/ { 85.47 *AU, 0.0*EE, 0.0464*EE, 0.4298/AA, 7.207*AA}, /*15 Cs*/ {132.905*AU, 0.0*EE, 0.0449*EE, 0.4157/AA, 7.557*AA}, /*16 Ne*/ { 20.183*AU, 0.0*EE, 0.0031*EE, 1.6500/AA, 3.076*AA}, /*17 Ar*/ { 39.948*AU, 0.0*EE, 0.0104*EE, 1.3400/AA, 3.816*AA}, /*18 Kr*/ { 83.80 *AU, 0.0*EE, 0.0141*EE, 1.2500/AA, 4.097*AA}, /*19 Xe*/ {131.30 *AU, 0.0*EE, 0.0200*EE, 1.2400/AA, 4.467*AA}, /*20 Hg*/ {200.59 *AU, 0.0*EE, 0.0734*EE, 1.4900/AA, 3.255*AA} }; int MAT1 = 17; int kind[] = new int[NN]; double xx[] = new double[NN]; /* i-th x-position */ double yy[] = new double[NN]; /* i-th y-position */ double vx[] = new double[NN]; /* i-th x-velocity */ double vy[] = new double[NN]; /* i-th y-velocity */ double ffx[] = new double[NN]; /* i-th x-force */ double ffy[] = new double[NN]; /* i-th y-force */ double fbx[] = new double[NN]; /* i-th x-force before dt */ double fby[] = new double[NN]; /* i-th y-force before dt */ int reg[][] = new int[NN][30]; /* registration */ double forceTable[] = new double[20000]; double flowx[][] = new double[31][11]; double flowy[][] = new double[31][11]; double flown[][] = new double[31][11]; double flowt[][] = new double[31][11]; double meanFlowx[][] = new double[31][11]; double meanFlowy[][] = new double[31][11]; double meanFlown[][] = new double[31][11]; double meanFlowt[][] = new double[31][11]; double hh = 1.0e-13; double mas = 39.948*1.661e-27; double r0 = 3.032*AA; /*----------------------------- applet control functions -----*/ public void init() { resize(630,300); setBackground(Color.white); dim = getSize(); imgOff = createImage(dim.width,dim.height); gOff = imgOff.getGraphics(); cm1 = new Choice(); /* cm1.addItem("W"); cm1.addItem("Mo"); cm1.addItem("Cr"); cm1.addItem("Fe"); cm1.addItem("Ni"); cm1.addItem("Al"); cm1.addItem("Pb"); cm1.addItem("Cu"); cm1.addItem("Ag"); cm1.addItem("Ca"); cm1.addItem("Sr"); cm1.addItem("Ba"); cm1.addItem("Na"); cm1.addItem("K"); cm1.addItem("Rb"); cm1.addItem("Cs"); cm1.addItem("Ne"); */ cm1.addItem("Ar"); cm1.addItem("Kr"); cm1.addItem("Xe"); /* cm1.addItem("Hg"); */ cm1.addItemListener(this); cm1.select("Ar"); ctc = new Choice(); ctc.addItem("adiabatic"); ctc.addItem("T scaling"); ctc.addItem("wall cont."); ctc.addItemListener(this); ctc.select("adiabatic"); cvw = new Choice(); cvw.addItem("ball"); cvw.addItem("line"); cvw.addItem("both"); cvw.addItem("temp"); cvw.addItem("coarse n"); cvw.addItem("coarse T"); cvw.addItemListener(this); cvw.select("coarse n"); bt_go= new Button("go"); bt_go.addActionListener(this); scf= new Scrollbar(Scrollbar.HORIZONTAL,60,10,0,110); scf.addAdjustmentListener(this); scr= new Scrollbar(Scrollbar.HORIZONTAL,30,10,1,210); scr.addAdjustmentListener(this); scs= new Scrollbar(Scrollbar.HORIZONTAL,12,10,10,210); scs.addAdjustmentListener(this); addMouseListener(this); addMouseMotionListener(this); setLayout(new BorderLayout()); Panel pnl = new Panel(); pnl.setLayout(new GridLayout(1,6,5,0)); pnl.add(cm1); pnl.add(ctc); pnl.add(cvw); pnl.add(bt_go); pnl.add(scr); pnl.add(scs); add(pnl,"North"); setInitialPosition(); } public void start() { if (th == null) { th = new Thread(this); th.start(); } } public void stop() { if (th != null) { th.stop(); th = null; } } public void actionPerformed(ActionEvent ev){ if(ev.getSource() == bt_go){ if (started==0) { t = 0.0; gogogo(); started = 1; } } } public void itemStateChanged(ItemEvent ev){ if (ev.getSource() == cm1) { MAT1 = 17+cm1.getSelectedIndex(); t = 0.0; started = 0; setInitialPosition(); } else if (ev.getSource() == ctc) { tempMode = ctc.getSelectedIndex(); } else if (ev.getSource() == cvw) { dispMode = cvw.getSelectedIndex(); } } public void adjustmentValueChanged(AdjustmentEvent ev){ if (ev.getSource() == scr) { contTemp = 10.0*(double)(scr.getValue()); vAjustment(); } else if (ev.getSource() == scs) { scale = 0.01*(double)(scs.getValue()); } } public void mousePressed(MouseEvent ev){ } public void mouseReleased(MouseEvent ev){ dgXb = 0; dgYb = 0; dgX = 0; dgY = 0; } public void mouseClicked(MouseEvent ev){ } public void mouseEntered(MouseEvent ev){ } public void mouseExited (MouseEvent ev){ } public void mouseMoved (MouseEvent ev){ } public void mouseDragged(MouseEvent ev){ dgXb = dgX; dgYb = dgY; dgX=ev.getX(); dgY=ev.getY(); if (dgXb==0 && dgYb==0) { dgXb = dgX; dgYb = dgY; } xShift += (1.0/scale/dispScale)*(dgX-dgXb); yShift += (1.0/scale/dispScale)*(dgY-dgYb); } public void run() { while (th != null) { try { calcposition(); offPaint(); repaint(); Thread.sleep(sleepTime); } catch (InterruptedException e) { } } } public void update(Graphics g) { paint(g); } public void paint(Graphics g) { g.drawImage(imgOff,0,0,this); } /* ----------------------------- offPaint -------------------- */ void offPaint() { int i,ix,iy,ir,j,k,ix2,iy2; int gball,gbx,gby,gb; double sc,sz,tmp,tm,cd,r2,r2c; gOff.setColor(Color.white); gOff.fillRect(0,0,dim.width,dim.height); setFlow(); gball = (int)(scale*10); sc = scale*dispScale; sz = 0.9*scale*dispScale; gbx = 30+(int)(sc*xShift); gby = 80+(int)(sc*yShift); tmp = temperature(); gOff.setColor(Color.gray); if (tempMode==2) { gOff.setColor(Color.black); if (tmp0) { gOff.setColor(Color.green); } else { gOff.setColor(Color.gray); } gOff.fillOval(ix-ir/2,iy-ir/2, ir, ir); } } else if (dispMode==1) { r2c = 1.69*r0*r0; gOff.setColor(Color.gray); for (i=0; ii) { ix2 = (int)(sc*xx[j])+gbx; iy2 = (int)(sc*yy[j])+gby; gOff.drawLine(ix,iy, ix2,iy2); } } } } else if (dispMode==2) { r2c = 1.69*r0*r0; ir = (int)(0.7*sz*Morse[MAT1][4] ); for (i=0; ii) { ix2 = (int)(sc*xx[j])+gbx; iy2 = (int)(sc*yy[j])+gby; gOff.setColor(Color.gray); gOff.drawLine(ix,iy, ix2,iy2); } } if (kind[i]>0) { gOff.setColor(Color.green); } else { gOff.setColor(Color.gray); } gOff.fillOval(ix-ir/2,iy-ir/2, ir, ir); } } else if (dispMode==3) { ir = (int)(sz*Morse[MAT1][4] ); for (i=0; i0.99) { tm = 0.99; } if (kind[i]>0) { gOff.setColor(Color.getHSBColor(0.33f,0.95f,(float)(tm))); } else { gOff.setColor(Color.gray); } gOff.fillOval(ix-ir/2,iy-ir/2, ir, ir); } } else if (dispMode==4) { for (i=0; i<30; i++) { for (j=0; j<10; j++) { ix = (int)(sc*(i)*xMax/30.0)+gbx; iy = (int)(sc*(j)*yMax/10.0)+gby; cd = 0.004*flown[i][j]; if (cd>0.99) cd = 0.99; gOff.setColor(Color.getHSBColor(0.33f,(float)cd,0.9f)); gOff.fillRect(ix,iy,(int)(sc*xMax/30.0)+1,(int)(sc*yMax/10.0)+1); } } ir = (int)(sz*Morse[MAT1][4] ); for (i=0; i0.0) { tm = tm/flown[i][j]/1500.0; } else { tm = 0.0; } if (tm>0.66) { tm = 0.66; } gOff.setColor(Color.getHSBColor((float)(0.67-tm),0.8f,0.8f)); gOff.fillRect(ix,iy,(int)(sc*xMax/30.0)+1,(int)(sc*yMax/10.0)+1); } } ir = (int)(sz*Morse[MAT1][4] ); for (i=0; i0) { gOff.setColor(Color.blue); } else { gOff.setColor(Color.red); } gOff.drawLine(ix,iy, ix2,iy2); } } gOff.setColor(Color.black); gOff.drawString("atom",630/6*0+10,40); gOff.drawString("temp control",630/6*1+10,40); gOff.drawString("view",630/6*2+10,40); gOff.drawString("cont T="+contTemp+"K",630/6*4+10,40); gOff.drawString("scale="+(int)(scale*100.0+0.499)+"%",630/6*5+10,40); gOff.setColor(Color.blue); gOff.drawString("t="+Math.floor(t*1.0e13+0.5)/10.0+"(ps)",630/6*3+10,60); gOff.drawString("T="+temperature()+" K",630/6*4+10,60); gOff.drawString("Lx="+(int)(xMax*1.0e11+0.5)/100.0+" nm",630/6*5+10,60); /* gOff.drawString("regMax="+regMax()+" ",630/6*5+10,80); */ } /*------------------------------------- statictics ----------*/ double rmsV() { int i; double s; s = 0.0; for (i=0; i0) { ix = (int)(xx[i]*30.0/xMax); iy = (int)(yy[i]*10.0/yMax); flowx[ix][iy] += vx[i]; flowy[ix][iy] += vy[i]; flown[ix][iy] += 1.0; flowt[ix][iy] += mas*(vx[i]*vx[i]+vy[i]*vy[i])/(3.0*1.38e-23); } } for (ix=0; ix<31; ix++) { for (iy=0; iy<11; iy++) { meanFlowx[ix][iy] = 0.99*meanFlowx[ix][iy]+0.01*flowx[ix][iy]; meanFlowy[ix][iy] = 0.99*meanFlowy[ix][iy]+0.01*flowy[ix][iy]; meanFlown[ix][iy] = 0.99*meanFlown[ix][iy]+0.01*flown[ix][iy]; meanFlowt[ix][iy] = 0.99*meanFlowt[ix][iy]+0.01*flowt[ix][iy]; } } } /*------------------------------------- v ajustment ---------*/ void vAjustment() { int i; double tmp, r; tmp = temperature(); r = Math.sqrt(contTemp/tmp); for (i=0; i=0.8*rc && r0.5*xMax) { xj += xMax; }; if (xi-xj<-0.5*xMax) { xj -= xMax; }; if (yi-yj>0.5*yMax) { yj += yMax; }; if (yi-yj<-0.5*yMax) { yj -= yMax; }; */ r2=(xi-xj)*(xi-xj)+(yi-yj)*(yi-yj); if (r2m) { m = reg[i][0]; } } return(m); } /*------------------------------- molecules motion ---------*/ void calcposition(){ int i; if (tempMode==1) { vAjustment(); } registration(); for (i=0; i<20; i++) { timeEvolution(); } } void timeEvolution(){ int i; double rr, tmp; t = t + dt; rr = 1.0; if (tempMode==2) { tmp = temperature(); rr = Math.sqrt(contTemp/tmp); if (rr<0.5) { rr = 0.5; } else if (rr>1.2){ rr=1.2; }; } for (i=0; i0) { xx[i] += vx[i]*dt+0.5*dt*dt*ffx[i]/mas; yy[i] += vy[i]*dt+0.5*dt*dt*ffy[i]/mas; } fbx[i] = ffx[i]; fby[i] = ffy[i]; } forceCalc(); for (i=0; i0) { vx[i] += 0.5*dt*(ffx[i]+fbx[i])/mas; vy[i] += 0.5*dt*(ffy[i]+fby[i])/mas; } } for (i=0; i xMax) { xx[i] = xMax; vx[i] = -rr*vx[i]; vy[i] = rr*vy[i]; } if (yy[i] < 0.0) { yy[i] = 0.0; vx[i] = rr*vx[i]; vy[i] = -rr*vy[i]; } if (yy[i] > yMax) { yy[i] = yMax; vx[i] = rr*vx[i]; vy[i] = -rr*vy[i]; } } } void forceCalc() { int i,j,k; double xi,xj,yi,yj; double r2,rij,f,fxij,fyij; for(i=0;i0.5*xMax) { xj += xMax; }; if (xi-xj<-0.5*xMax) { xj -= xMax; }; if (yi-yj>0.5*yMax) { yj += yMax; }; if (yi-yj<-0.5*yMax) { yj -= yMax; }; */ r2=(xi-xj)*(xi-xj)+(yi-yj)*(yi-yj); if (r2