visual/visual.c

   1 /*
   2  * visual.c - visualization functions
   3  *
   4  * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
   5  *
   6  */
   7
   8 #define _GNU_SOURCE
   9 #include <stdio.h>
  10 #include <sys/types.h>
  11 #include <sys/stat.h>
  12 #include <fcntl.h>
  13 #include <unistd.h>
  14 #include <string.h>
  15
  16 #include "visual.h"
  17 #include "../moldyn.h"
  18 #include "../math/math.h"
  19
  20 /* the pse, only needed here */
  21 static char *pse_name[]={
  22         "*",
  23         "H",
  24         "He",
  25         "Li",
  26         "Be",
  27         "B",
  28         "C",
  29         "N",
  30         "O",
  31         "F",
  32         "Ne",
  33         "Na",
  34         "Mg",
  35         "Al",
  36         "Si",
  37         "P",
  38         "S",
  39         "Cl",
  40         "Ar",
  41 };
  42
  43 static char *pse_col[]={
  44         "*",
  45         "White",
  46         "He",
  47         "Li",
  48         "Be",
  49         "B",
  50         "Gray",
  51         "N",
  52         "Blue",
  53         "F",
  54         "Ne",
  55         "Na",
  56         "Mg",
  57         "Al",
  58         "Yellow",
  59         "P",
  60         "S",
  61         "Cl",
  62         "Ar",
  63 };
  64
  65 int visual_init(t_visual *v,char *filebase) {
  66
  67         char file[128+8];
  68
  69         strncpy(v->fb,filebase,128);
  70         memset(file,0,128+8);
  71         //sprintf(file,"%s/visualize.scr",v->fb); // obsolete!
  72
  73         /* obsolete!
  74         v->fd=open(file,O_WRONLY|O_CREAT|O_EXCL,S_IRUSR|S_IWUSR);
  75         if(v->fd<0) {
  76                 perror("open visual fd");
  77                 return -1;
  78         }
  79         dprintf(v->fd,"set write on\n");
  80         */
  81
  82         return 0;
  83 }
  84
  85 int visual_tini(t_visual *v) {
  86
  87         /* obsolete!
  88         if(v->fd) {
  89                 dprintf(v->fd,"quit\n");
  90                 close(v->fd);
  91         }
  92         */
  93
  94         return 0;
  95 }
  96
  97 int visual_atoms(t_visual *v,double time,t_atom *atom,int n) {
  98
  99         int i,fd;
 100         char file[128+64];
 101         t_3dvec dim;
 102         double help;
 103
 104         dim.x=v->dim.x;
 105         dim.y=v->dim.y;
 106         dim.z=v->dim.z;
 107
 108         help=(dim.x+dim.y);
 109
 110         sprintf(file,"%s/atomic_conf_%07.f.xyz",v->fb,time);
 111         fd=open(file,O_WRONLY|O_CREAT|O_TRUNC,S_IRUSR|S_IWUSR);
 112         if(fd<0) {
 113                 perror("open visual save file fd");
 114                 return -1;
 115         }
 116
 117         /* script file update */
 118         /* obsolete!
 119         dprintf(v->fd,"load xyz %s\n",file);
 120         dprintf(v->fd,"spacefill 200\n");
 121         dprintf(v->fd,"rotate x 100\n");
 122         dprintf(v->fd,"rotate y 10\n");
 123         dprintf(v->fd,"set ambient 20\n");
 124         dprintf(v->fd,"set specular on\n");
 125         dprintf(v->fd,"set boundbox on\n");
 126         //dprintf(v->fd,"label\n");
 127         sprintf(file,"%s/visualize_%07.f.ppm",v->fb,time);
 128         dprintf(v->fd,"write ppm %s\n",file);
 129         dprintf(v->fd,"zap\n");
 130         */
 131
 132         /* write the actual data file */
 133         //dprintf(fd,"%d\n",(dim.x==0)?n:n+8);
 134         dprintf(fd,"# [P] %d %07.f <%f,%f,%f>\n",
 135                 n,time,help/40.0,help/40.0,-0.8*help);
 136         for(i=0;i<n;i++)
 137                 dprintf(fd,"%s %f %f %f %s %f\n",pse_name[atom[i].element],
 138                                                  atom[i].r.x,
 139                                                  atom[i].r.y,
 140                                                  atom[i].r.z,
 141                                                  pse_col[atom[i].element],
 142                                                  atom[i].ekin);
 143         if(dim.x) {
 144                 dprintf(fd,"# [D] %f %f %f %f %f %f\n",
 145                         -dim.x/2,-dim.y/2,-dim.z/2,
 146                         dim.x/2,-dim.y/2,-dim.z/2);
 147                 dprintf(fd,"# [D] %f %f %f %f %f %f\n",
 148                         -dim.x/2,-dim.y/2,-dim.z/2,
 149                         -dim.x/2,dim.y/2,-dim.z/2);
 150                 dprintf(fd,"# [D] %f %f %f %f %f %f\n",
 151                         dim.x/2,dim.y/2,-dim.z/2,
 152                         dim.x/2,-dim.y/2,-dim.z/2);
 153                 dprintf(fd,"# [D] %f %f %f %f %f %f\n",
 154                         -dim.x/2,dim.y/2,-dim.z/2,
 155                         dim.x/2,dim.y/2,-dim.z/2);
 156
 157                 dprintf(fd,"# [D] %f %f %f %f %f %f\n",
 158                         -dim.x/2,-dim.y/2,dim.z/2,
 159                         dim.x/2,-dim.y/2,dim.z/2);
 160                 dprintf(fd,"# [D] %f %f %f %f %f %f\n",
 161                         -dim.x/2,-dim.y/2,dim.z/2,
 162                         -dim.x/2,dim.y/2,dim.z/2);
 163                 dprintf(fd,"# [D] %f %f %f %f %f %f\n",
 164                         dim.x/2,dim.y/2,dim.z/2,
 165                         dim.x/2,-dim.y/2,dim.z/2);
 166                 dprintf(fd,"# [D] %f %f %f %f %f %f\n",
 167                         -dim.x/2,dim.y/2,dim.z/2,
 168                         dim.x/2,dim.y/2,dim.z/2);
 169
 170                 dprintf(fd,"# [D] %f %f %f %f %f %f\n",
 171                         -dim.x/2,-dim.y/2,dim.z/2,
 172                         -dim.x/2,-dim.y/2,-dim.z/2);
 173                 dprintf(fd,"# [D] %f %f %f %f %f %f\n",
 174                         -dim.x/2,dim.y/2,dim.z/2,
 175                         -dim.x/2,dim.y/2,-dim.z/2);
 176                 dprintf(fd,"# [D] %f %f %f %f %f %f\n",
 177                         dim.x/2,-dim.y/2,dim.z/2,
 178                         dim.x/2,-dim.y/2,-dim.z/2);
 179                 dprintf(fd,"# [D] %f %f %f %f %f %f\n",
 180                         dim.x/2,dim.y/2,dim.z/2,
 181                         dim.x/2,dim.y/2,-dim.z/2);
 182         }
 183
 184         close(fd);
 185
 186         return 0;
 187 }
 188