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[]={
  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 int visual_init(t_visual *v,char *filebase) {
  44
  45         char file[128+8];
  46
  47         strncpy(v->fb,filebase,128);
  48         memset(file,0,128+8);
  49         sprintf(file,"%s/visualize.scr",v->fb);
  50
  51         v->fd=open(file,O_WRONLY|O_CREAT|O_EXCL,S_IRUSR|S_IWUSR);
  52         if(v->fd<0) {
  53                 perror("open visual fd");
  54                 return -1;
  55         }
  56         dprintf(v->fd,"set write on\n");
  57
  58         return 0;
  59 }
  60
  61 int visual_tini(t_visual *v) {
  62
  63         if(v->fd) {
  64                 dprintf(v->fd,"quit\n");
  65                 close(v->fd);
  66         }
  67
  68         return 0;
  69 }
  70
  71 int visual_atoms(t_visual *v,double time,t_atom *atom,int n) {
  72
  73         int i,fd;
  74         char file[128+64];
  75         t_3dvec dim;
  76
  77         dim.x=v->dim.x;
  78         dim.y=v->dim.y;
  79         dim.z=v->dim.z;
  80
  81         sprintf(file,"%s/visualize_%07.f.xyz",v->fb,time);
  82         fd=open(file,O_WRONLY|O_CREAT|O_TRUNC,S_IRUSR|S_IWUSR);
  83         if(fd<0) {
  84                 perror("open visual save file fd");
  85                 return -1;
  86         }
  87
  88         /* script file update */
  89         dprintf(v->fd,"load xyz %s\n",file);
  90         dprintf(v->fd,"spacefill\n");
  91         //dprintf(v->fd,"spacefill 100\n");
  92         dprintf(v->fd,"rotate x 100\n");
  93         dprintf(v->fd,"rotate y 10\n");
  94         dprintf(v->fd,"set ambient 20\n");
  95         dprintf(v->fd,"set specular on\n");
  96         dprintf(v->fd,"set boundbox on\n");
  97         //dprintf(v->fd,"label\n");
  98         sprintf(file,"%s/visualize_%07.f.ppm",v->fb,time);
  99         dprintf(v->fd,"write ppm %s\n",file);
 100         dprintf(v->fd,"zap\n");
 101
 102         /* write the actual data file */
 103         dprintf(fd,"%d\n",(dim.x==0)?n:n+8);
 104         dprintf(fd,"atoms at time %07.f\n",time);
 105         for(i=0;i<n;i++)
 106                 dprintf(fd,"%s %f %f %f\n",pse[atom[i].element],
 107                                            atom[i].r.x,
 108                                            atom[i].r.y,
 109                                            atom[i].r.z);
 110         if(dim.x) {
 111                 dprintf(fd,"%s %f %f %f\n",pse[0],dim.x/2,dim.y/2,dim.z/2);
 112                 dprintf(fd,"%s %f %f %f\n",pse[0],-dim.x/2,dim.y/2,dim.z/2);
 113                 dprintf(fd,"%s %f %f %f\n",pse[0],dim.x/2,-dim.y/2,dim.z/2);
 114                 dprintf(fd,"%s %f %f %f\n",pse[0],dim.x/2,dim.y/2,-dim.z/2);
 115                 dprintf(fd,"%s %f %f %f\n",pse[0],-dim.x/2,-dim.y/2,dim.z/2);
 116                 dprintf(fd,"%s %f %f %f\n",pse[0],dim.x/2,-dim.y/2,-dim.z/2);
 117                 dprintf(fd,"%s %f %f %f\n",pse[0],-dim.x/2,dim.y/2,-dim.z/2);
 118                 dprintf(fd,"%s %f %f %f\n",pse[0],-dim.x/2,-dim.y/2,-dim.z/2);
 119         }
 120         close(fd);
 121
 122         return 0;
 123 }
 124