2 * posic.c - precipitation process of silicon carbide in silicon
4 * author: Frank Zirkelbach <hackbard@hackdaworld.org>
10 #include "init/init.h"
11 #include "visual/visual.h"
15 int main(int argc,char **argv) {
20 char fb[32]="saves/fcc_test";
33 printf("placing silicon atoms\n");
34 count=create_lattice(FCC,Si,M_SI,LC_SI,&dim,&si);
36 visual_atoms(&vis,0.0,si,count);
40 //printf("starting velocity verlet: ");
43 //for(runs=0;runs<RUNS;runs++) {
48 * r(t+h) = r(t) + h * dr/dt|t + h^2/2m * F(t)
49 * dr/dt|(t+h) = dr/dt|t + h/2m * (F(t) + F(t+h))
52 //for(i=0;i<amount_si;i++) {
53 // /* calculation of new positions r(t+h) */
54 // si[i].x+=si[i].vx*tau;
55 // si[i].y+=si[i].vy*tau;
56 // si[i].z+=si[i].vz*tau;
57 // si[i].x+=(tau2*si[i].fx/m2);
58 // if(si[i].x>LX) si[i].x-=LEN_X;
59 // else if(si[i].x<-LX) si[i].x+=LEN_X;
60 // si[i].y+=(tau2*si[i].fy/m2);
61 // if(si[i].y>LY) si[i].y-=LEN_Y;
62 // else if(si[i].y<-LY) si[i].y+=LEN_Y;
63 // si[i].z+=(tau2*si[i].fz/m2);
64 // if(si[i].z>LZ) si[i].z-=LEN_Z;
65 // else if(si[i].z<-LZ) si[i].z+=LEN_Z;
66 // /* calculation of velocities v(t+h/2) */
67 // si[i].vx+=(tau*si[i].fx/m2);
68 // si[i].vy+=(tau*si[i].fy/m2);
69 // si[i].vz+=(tau*si[i].fz/m2);
70 // /* reset of forces */
75 // for(i=0;i<amount_si;i++) {
76 // /* calculation of forces at new positions r(t+h) */
78 // deltax=si[i].x-si[j].x;
79 // if(deltax>LX) deltax-=LEN_X;
80 // else if(-deltax>LX) deltax+=LEN_X;
81 // deltax2=deltax*deltax;
82 // deltay=si[i].y-si[j].y;
83 // if(deltay>LY) deltay-=LEN_Y;
84 // else if(-deltay>LY) deltay+=LEN_Y;
85 // deltay2=deltay*deltay;
86 // deltaz=si[i].z-si[j].z;
87 // if(deltaz>LZ) deltaz-=LEN_Z;
88 // else if(-deltaz>LZ) deltaz+=LEN_Z;
89 // deltaz2=deltaz*deltaz;
90 // distance=deltax2+deltay2+deltaz2;
91 // if(distance<=R2_CUTOFF) {
92 // tmp=1.0/distance; // 1/r^2
98 // lj1*=tmp; // 1/r^14
102 // si[i].fx-=lj*deltax;
103 // si[i].fy-=lj*deltay;
104 // si[i].fz-=lj*deltaz;
105 // si[j].fx+=lj*deltax;
106 // si[j].fy+=lj*deltay;
107 // si[j].fz+=lj*deltaz;
111 // for(i=0;i<amount_si;i++) {
112 // /* calculation of new velocities v(t+h) */
113 // si[i].vx+=(tau*si[i].fx/m2);
114 // si[i].vy+=(tau*si[i].fy/m2);
115 // si[i].vz+=(tau*si[i].fz/m2);
120 // /* rasmol script & xyz file */
121 // sprintf(xyz,"./saves/si-%.15f.xyz",time);
122 // sprintf(ppm,"./video/si-%.15f.ppm",time);
123 // fd1=open(xyz,O_WRONLY|O_CREAT|O_TRUNC);
125 // perror("rasmol xyz file open");
128 // dprintf(fd2,"load xyz %s\n",xyz);
129 // dprintf(fd2,"spacefill 200\n");
130 // dprintf(fd2,"rotate x 11\n");
131 // dprintf(fd2,"rotate y 13\n");
132 // dprintf(fd2,"set ambient 20\n");
133 // dprintf(fd2,"set specular on\n");
134 // dprintf(fd2,"zoom 400\n");
135 // dprintf(fd2,"write ppm %s\n",ppm);
136 // dprintf(fd2,"zap\n");
137 // dprintf(fd1,"%d\nsilicon\n",amount_si+9);
138 // for(i=0;i<amount_si;i++)
139 // dprintf(fd1,"Si %f %f %f %f\n",
140 // si[i].x,si[i].y,si[i].z,time);
141 // dprintf(fd1,"H 0.0 0.0 0.0 %f\n",time);
142 // dprintf(fd1,"He %f %f %f %f\n",LX,LY,LZ,time);
143 // dprintf(fd1,"He %f %f %f %f\n",-LX,LY,LZ,time);
144 // dprintf(fd1,"He %f %f %f %f\n",LX,-LY,LZ,time);
145 // dprintf(fd1,"He %f %f %f %f\n",LX,LY,-LZ,time);
146 // dprintf(fd1,"He %f %f %f %f\n",-LX,-LY,LZ,time);
147 // dprintf(fd1,"He %f %f %f %f\n",-LX,LY,-LZ,time);
148 // dprintf(fd1,"He %f %f %f %f\n",LX,-LY,-LZ,time);
149 // dprintf(fd1,"He %f %f %f %f\n",-LX,-LY,-LZ,time);
154 // /* increase time */
161 // printf(" done\n");