posic.c

   1 /*
   2  * posic.c - precipitation process of silicon carbide in silicon
   3  *
   4  * author: Frank Zirkelbach <hackbard@hackdaworld.org>
   5  *
   6  */
   7
   8 #include "moldyn.h"
   9 #include "math/math.h"
  10 #include "init/init.h"
  11 #include "visual/visual.h"
  12
  13 #include "posic.h"
  14
  15 int main(int argc,char **argv) {
  16
  17         t_atom *si;
  18         t_3dvec dim;
  19
  20         char fb[32]="saves/fcc_test";
  21
  22         t_visual vis;
  23
  24         int count;
  25
  26         dim.x=LEN_X;
  27         dim.y=LEN_Y;
  28         dim.z=LEN_Z;
  29
  30         visual_init(&vis,fb);
  31
  32         /* init */
  33         printf("placing silicon atoms\n");
  34         count=create_lattice(FCC,Si,M_SI,LC_SI,&dim,&si);
  35
  36         visual_atoms(&vis,0.0,si,count);
  37
  38         visual_tini(&vis);
  39
  40         //printf("starting velocity verlet: ");
  41         //fflush(stdout);
  42
  43         //for(runs=0;runs<RUNS;runs++) {
  44
  45         /*
  46          * velocity verlet
  47          *
  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))
  50          *
  51          */
  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 */
  71 //              si[i].fx=.0;
  72 //              si[i].fy=.0;
  73 //              si[i].fz=.0;
  74 //      }
  75 //      for(i=0;i<amount_si;i++) {
  76 //              /* calculation of forces at new positions r(t+h) */
  77 //              for(j=0;j<i;j++) {
  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
  93 //                              lj1=tmp; // 1/r^2
  94 //                              tmp*=tmp; // 1/r^4
  95 //                              lj1*=tmp; // 1/r^6
  96 //                              tmp*=tmp; // 1/r^8
  97 //                              lj2=tmp; // 1/r^8
  98 //                              lj1*=tmp; // 1/r^14
  99 //                              lj1*=LJ_SIGMA_12;
 100 //                              lj2*=LJ_SIGMA_06;
 101 //                              lj=-2*lj1+lj2;
 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;
 108 //                      }
 109 //              }
 110 //      }
 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);
 116 //      }
 117 //
 118 //      if(!(runs%150)) {
 119 //
 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);
 124 //      if(fd1<0) {
 125 //              perror("rasmol xyz file open");
 126 //              return -1;
 127 //      }
 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);
 150 //      close(fd1);
 151 //
 152 //      }
 153 //
 154 //      /* increase time */
 155 //      time+=tau;
 156 //      printf(".");
 157 //      fflush(stdout);
 158 //
 159 //      }
 160 //
 161 //      printf(" done\n");
 162 //      close(fd2);
 163 //      free(si);
 164 //
 165
 166         return 0;
 167 }
 168