branches/dynamic/src/cmd_line.cc

   1 // Voro++, a 3D cell-based Voronoi library
   2 //
   3 // Author   : Chris H. Rycroft (LBL / UC Berkeley)
   4 // Email    : chr@alum.mit.edu
   5 // Date     : July 1st 2008
   6
   7 /** \file cmd_line.cc
   8  * \brief Source code for the command line utility. */
   9
  10 #include "voro++.cc"
  11
  12 // A guess for the memory allocation per region
  13 const int memory=8;
  14
  15 // A maximum allowed number of regions, to prevent enormous amounts of memory
  16 // being allocated
  17 const int max_regions=16777216;
  18
  19 // This message gets displayed if the command line arguments are incorrect
  20 // or if the user requests the help flag
  21 void help_message() {
  22         cout << "Voro++ version 0.2, by Chris H. Rycroft (UC Berkeley/LBL)\n\n";
  23         cout << "Syntax: voro++ [opts] <length_scale> <x_min> <x_max> <y_min>\n";
  24         cout << "                      <y_max> <z_min> <z_max> <filename>\n\n";
  25         cout << "<length_scale> should be set to a typical particle diameter,\n";
  26         cout << "or typical distance between particles. It is used to configure\n";
  27         cout << "the code for maximum efficiency.\n\n";
  28         cout << "Available options:\n";
  29         cout << " -g         : Turn on the gnuplot output to <filename.gnu>\n";
  30         cout << " -h/--help  : Print this information\n";
  31         cout << " -n         : Turn on the neighbor tracking procedure\n";
  32         cout << " -p         : Make container periodic in all three directions\n";
  33         cout << " -px        : Make container periodic in the x direction\n";
  34         cout << " -py        : Make container periodic in the y direction\n";
  35         cout << " -pz        : Make container periodic in the z direction\n";
  36         cout << " -r         : Assume the input file has an extra coordinate for radii\n";
  37         cout << " -wc [7]    : Add a cylinder wall object, centered on (x1,x2,x3),\n";
  38         cout << "              pointing in (x4,x5,x6), radius x7\n";
  39         cout << " -wo [7]    : Add a conical wall object, apex at (x1,x2,x3), axis\n";
  40         cout << "              along (x4,x5,x6), angle x7 in radians\n";
  41         cout << " -ws [4]    : Add a sphere wall object, centered on (x1,x2,x3),\n";
  42         cout << "              with radius x4\n";
  43         cout << " -wp [4]    : Add a plane wall object, with normal (x1,x2,x3),\n";
  44         cout << "              and displacement x4" << endl;
  45 }
  46
  47 // Prints an error message. This is called when the program is unable to make
  48 // sense of the command line options.
  49 void error_message() {
  50         cerr << "Unrecognized command line options; type \"voro++ -h\" for more information." << endl;
  51 }
  52
  53 // Global variables to set the wall memory allocation, and the current number
  54 // of allocated walls
  55 int wall_mem=init_wall_size,wall_count=0;
  56
  57 // A pointer to the wall pointer array
  58 wall **wp;
  59
  60 // A routine to double up the wall memory allocation if needed
  61 void add_wall_memory() {
  62         wall **nwp;
  63         wall_mem*=2;
  64         if (wall_mem>max_wall_size) cerr << "Too many walls allocated. Try recompiling by boosting the value of max_wall_size in config.hh" << endl;
  65         nwp=new wall*[wall_mem];
  66         for(int i=0;i<wall_count;i++) nwp[i]=wp[i];
  67         delete [] wp;
  68         wp=nwp;
  69 }
  70
  71 // A routine to deallocate the dynamically created wall objects
  72 void wall_deallocate() {
  73         for(int i=0;i<wall_count;i++) delete wp[i];
  74         delete [] wp;
  75 }
  76
  77 int main(int argc,char **argv) {
  78         int i=1,j=-7;
  79         bool gnuplot_output=false,neighbor_track=false,polydisperse=false;
  80         bool xperiodic=false,yperiodic=false,zperiodic=false;
  81         char buffer[256];
  82         wp=new wall*[init_wall_size];
  83
  84         // If there's one argument, check to see if it's requesting help.
  85         // Otherwise, bail out with an error.
  86         if (argc==2) {
  87                 if (strcmp(argv[1],"-h")==0||strcmp(argv[1],"--help")==0) {
  88                         help_message();return 0;
  89                 } else {
  90                         error_message();return 1;
  91                 }
  92         }
  93
  94         // If there aren't enough command line arguments, then bail out
  95         // with an error.
  96         if (argc<9) {
  97                error_message();return 1;
  98         }
  99
 100         // We have enough arguments. Now start searching for command line
 101         // options.
 102         while(i+8<argc) {
 103                 if (strcmp(argv[i],"-g")==0) {
 104                         gnuplot_output=true;
 105                 } else if (strcmp(argv[i],"-h")==0||strcmp(argv[i],"--help")==0) {
 106                         help_message();return 0;
 107                 } else if (strcmp(argv[i],"-n")==0) {
 108                         neighbor_track=true;
 109                 } else if (strcmp(argv[i],"-p")==0) {
 110                         xperiodic=yperiodic=zperiodic=true;
 111                 } else if (strcmp(argv[i],"-px")==0) {
 112                         xperiodic=true;
 113                 } else if (strcmp(argv[i],"-py")==0) {
 114                         yperiodic=true;
 115                 } else if (strcmp(argv[i],"-pz")==0) {
 116                         zperiodic=true;
 117                 } else if (strcmp(argv[i],"-r")==0) {
 118                         polydisperse=true;
 119                 } else if (strcmp(argv[i],"-ws")==0) {
 120                         if (wall_count==wall_mem) add_wall_memory();
 121                         i++;
 122                         fpoint w0=atof(argv[i++]),w1=atof(argv[i++]);
 123                         fpoint w2=atof(argv[i++]),w3=atof(argv[i]);
 124                         wp[wall_count++]=new wall_sphere(w0,w1,w2,w3,j);
 125                         cout << "Sphere" << w0 << " " << w1 << " " << w2 << " " << w3 << endl;
 126                         j--;
 127                 } else if (strcmp(argv[i],"-wp")==0) {
 128                         if (wall_count==wall_mem) add_wall_memory();
 129                         i++;
 130                         fpoint w0=atof(argv[i++]),w1=atof(argv[i++]);
 131                         fpoint w2=atof(argv[i++]),w3=atof(argv[i]);
 132                         wp[wall_count++]=new wall_plane(w0,w1,w2,w3,j);
 133                         j--;
 134                 } else if (strcmp(argv[i],"-wc")==0) {
 135                         if (wall_count==wall_mem) add_wall_memory();
 136                         i++;
 137                         fpoint w0=atof(argv[i++]),w1=atof(argv[i++]);
 138                         fpoint w2=atof(argv[i++]),w3=atof(argv[i++]);
 139                         fpoint w4=atof(argv[i++]),w5=atof(argv[i++]);
 140                         fpoint w6=atof(argv[i]);
 141                         wp[wall_count++]=new wall_cylinder(w0,w1,w2,w3,w4,w5,w6,j);
 142                         j--;
 143                 } else if (strcmp(argv[i],"-wo")==0) {
 144                         if (wall_count==wall_mem) add_wall_memory();
 145                         i++;
 146                         fpoint w0=atof(argv[i++]),w1=atof(argv[i++]);
 147                         fpoint w2=atof(argv[i++]),w3=atof(argv[i++]);
 148                         fpoint w4=atof(argv[i++]),w5=atof(argv[i++]);
 149                         fpoint w6=atof(argv[i]);
 150                         wp[wall_count++]=new wall_cone(w0,w1,w2,w3,w4,w5,w6,j);
 151                         j--;
 152                 } else {
 153                         error_message();return 1;
 154                 }
 155                 i++;
 156         }
 157
 158         // Read in the dimensions of the test box, and estimate the number of
 159         // boxes to divide the region up into
 160         fpoint ls=atof(argv[i]);
 161         fpoint xmin=atof(argv[i+1]),xmax=atof(argv[i+2]);
 162         fpoint ymin=atof(argv[i+3]),ymax=atof(argv[i+4]);
 163         fpoint zmin=atof(argv[i+5]),zmax=atof(argv[i+6]);
 164
 165         // Check that the length scale is positive and reasonably large
 166         if (ls<tolerance) {
 167                 if (ls<0) {
 168                         cerr << "The length scale must be positive" << endl;
 169                 } else {
 170                         cerr << "The length scale is smaller than the safe limit of " << tolerance << ".\n";
 171                         cerr << "Either increase the particle length scale, or recompile with a\n";
 172                         cerr << "different limit." << endl;
 173                 }
 174                 wall_deallocate();
 175                 return 0;
 176         }
 177         ls=1.8/ls;
 178
 179         // Compute the number regions based on the length scale provided. If
 180         // the total number exceeds a cutoff then bail out, to prevent making
 181         // a massive memory allocation.
 182         int nx=int((xmax-xmin)*ls)+1;
 183         int ny=int((ymax-ymin)*ls)+1;
 184         int nz=int((zmax-zmin)*ls)+1;
 185         int nxyz=nx*ny*nz;
 186         if (nx*ny*nz>max_regions) {
 187                 cerr << "Number of computational blocks (" << nxyz << ") exceeds the maximum\n";
 188                 cerr << "allowed of " << max_regions << ". Either increase the particle\n";
 189                 cerr << "length scale, or recompile with an increased maximum." << endl;
 190                 wall_deallocate();
 191                 return 0;
 192         }
 193
 194         // Prepare output filename
 195         sprintf(buffer,"%s.vol",argv[i+7]);
 196
 197         // Now switch depending on whether polydispersity was enabled
 198         if (polydisperse) {
 199                 container_poly con(xmin,xmax,ymin,ymax,zmin,zmax,nx,ny,nz,
 200                               xperiodic,yperiodic,zperiodic,memory);
 201                 for(j=0;j<wall_count;j++) con.add_wall(*wp[j]);
 202                 con.import(argv[i+7]);
 203
 204                 if (neighbor_track) con.print_all_neighbor(buffer);
 205                 else con.print_all(buffer);
 206
 207                 if (gnuplot_output) {
 208                         sprintf(buffer,"%s.gnu",argv[i+7]);
 209                         con.draw_cells_gnuplot(buffer);
 210                 }
 211         } else {
 212                 container con(xmin,xmax,ymin,ymax,zmin,zmax,nx,ny,nz,
 213                               xperiodic,yperiodic,zperiodic,memory);
 214                 for(j=0;j<wall_count;j++) con.add_wall(*wp[j]);
 215                 con.import(argv[i+7]);
 216
 217                 if (neighbor_track) con.print_all_neighbor(buffer);
 218                 else con.print_all(buffer);
 219
 220                 if (gnuplot_output) {
 221                         sprintf(buffer,"%s.gnu",argv[i+7]);
 222                         con.draw_cells_gnuplot(buffer);
 223                 }
 224         }
 225         return 0;
 226 }