branches/exact/examples/no_release/voro_lf.cc

   1 // File import example code
   2 //
   3 // Author   : Chris H. Rycroft (LBL / UC Berkeley)
   4 // Email    : chr@alum.mit.edu
   5 // Date     : August 30th 2011
   6
   7 #include "voro++.hh"
   8 using namespace voro;
   9
  10 // Set up constants for the container geometry
  11 const double ax=-0.5,bx=25.5;
  12 const double ay=-0.5,by=25.5;
  13 const double az=-0.5,bz=25.5;
  14
  15 int main() {
  16
  17         // Manually import the file
  18         int i,j,id,max_id=0,n;
  19         double x,y,z;
  20         vector<int> vid,neigh,f_order;
  21         vector<double> vx,vy,vz,vd;
  22         FILE *fp=safe_fopen("liq-900K.dat","r"),*fp2,*fp3;
  23         while((j=fscanf(fp,"%d %lg %lg %lg",&id,&x,&y,&z))==4) {
  24                 vid.push_back(id);if(id>max_id) max_id=id;
  25                 vx.push_back(x);
  26                 vy.push_back(y);
  27                 vz.push_back(z);
  28         }
  29         if(j!=EOF) voro_fatal_error("File import error",VOROPP_FILE_ERROR);
  30         n=vid.size();
  31         fclose(fp);
  32
  33         // Compute optimal size for container, and then construct the container
  34         double dx=bx-ax,dy=by-ay,dz=bz-az;
  35         double l(pow(n/(5.6*dx*dy*dz),1/3.0));
  36         int nx=int(dx*l+1),ny=int(dy*l+1),nz=int(dz*l+1);
  37         container con(ax,bx,ay,by,az,bz,nx,ny,nz,false,false,false,8);
  38
  39         // Print status message
  40         printf("Read %d particles, max ID is %d\n"
  41                "Container grid is %d by %d by %d\n",n,max_id,nx,ny,nz);
  42
  43         // Import the particles, and create ID lookup tables
  44         double *xi=new double[max_id+1],*yi=new double[max_id+1],*zi=new double[max_id+1];
  45         for(j=0;j<n;j++) {
  46                 id=vid[j];x=vx[j];y=vy[j];z=vz[j];
  47                 con.put(id,x,y,z);
  48                 xi[id]=x;
  49                 yi[id]=y;
  50                 zi[id]=z;
  51         }
  52
  53         // Open three output files for statistics and gnuplot cells
  54         fp=safe_fopen("liq-900K.out","w");
  55         fp2=safe_fopen("liq-900K.gnu","w");
  56         fp3=safe_fopen("liq-900K-orig.gnu","w");
  57
  58         // Loop over all particles and compute their Voronoi cells
  59         voronoicell_neighbor c,c2;
  60         c_loop_all cl(con);
  61         if(cl.start()) do if(con.compute_cell(c,cl)) {
  62
  63                 // Get particle position, ID, and neighbor vector
  64                 cl.pos(x,y,z);
  65                 id=cl.pid();
  66                 c.neighbors(neigh);
  67
  68                 // Get face areas et total surface of faces
  69                 c.face_areas(vd);c.surface_area();
  70                 c.draw_gnuplot(x,y,z,fp3);
  71
  72                 // Initialize second cell
  73                 c2.init(ax-x,bx-x,ay-y,by-y,az-z,bz-z);
  74
  75                 // Add condition on surface: >1% total surface. In addition,
  76                 // skip negative indices, since they correspond to faces
  77                 // against the container boundaries
  78                 for(i=0;i<(signed int) vd.size();i++)
  79                         if(vd[i]>0.01*c.surface_area()&&neigh[i]>=0) {
  80                         j=neigh[i];
  81                         c2.nplane(xi[j]-x,yi[j]-y,zi[j]-z,j);
  82                 }
  83
  84                 // Get information of c2 cell
  85                 c2.face_areas(vd);c2.face_orders(f_order);
  86
  87                 // Output information to file
  88                 i=vd.size();
  89                 fprintf(fp,"%d %d",id,i);
  90                 for(j=0;j<i;j++) fprintf(fp," %d",f_order[j]);
  91                 for(j=0;j<i;j++) fprintf(fp," %.3f",vd[j]);
  92                 fprintf(fp," %.3f %.3f %.3f\n",x,y,z);
  93
  94                 c2.draw_gnuplot(x,y,z,fp2);
  95         } while (cl.inc());
  96
  97         // Close files
  98         fclose(fp);
  99         fclose(fp2);
 100
 101         // Delete dynamically allocated arrays
 102         delete [] xi;
 103         delete [] yi;
 104         delete [] zi;
 105 }