trunk/examples/no_release/import_rahman.cc

   1 // Voronoi method to generate nanocrystalline grain boundaries
   2 // Oct 18, 2011
   3 #include "voro++.hh"
   4 using namespace voro;
   5
   6 // Box geometry
   7 const double x_min=-10,x_max=10;
   8 const double y_min=-10,y_max=10;
   9 const double z_min=-10,z_max=10;
  10 const double cvol=(x_max-x_min)*(y_max-y_min)*(x_max-x_min);
  11
  12 // Number of blocks that the Box is divided into
  13 const int n_x=5,n_y=5,n_z=4;
  14
  15 // Total no of particles
  16
  17 const int particles=10000;
  18
  19 // Function for random double between 0 and 1
  20 double rnd() {return double(rand())/RAND_MAX;}
  21
  22 int main() {
  23         int i;
  24         double x,y,z;
  25
  26         // Creating Box and allcating 100 particles within each block
  27
  28         container con(x_min,x_max,y_min,y_max,z_min,z_max,n_x,n_y,n_z,
  29                         false,false,false,100);
  30
  31         // Set up particle order class
  32         particle_order po;
  33
  34         // Add particles into the Box
  35         for(i=1;i<particles;i++) {
  36                 x=x_min+rnd()*(x_max-x_min);
  37                 y=y_min+rnd()*(y_max-y_min);
  38                 z=z_min+rnd()*(z_max-z_min);
  39                 con.put(po,i,x,y,z);
  40         }
  41
  42         // Setup an ordered loop class
  43         c_loop_order cl(con,po);
  44
  45         // Customize output for LAMMPS, preserving ordering
  46         FILE *fp=safe_fopen("lammps_input","w");
  47         con.print_custom(cl,"%i 1 %x %y %z",fp);
  48         fclose(fp);
  49 }