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 int visual_init(t_visual *v,char *filebase) {
  21
  22         char file[128+8];
  23
  24         strncpy(v->fb,filebase,128);
  25         memset(file,0,128+8);
  26         sprintf(file,"%s.scr",v->fb);
  27
  28         v->fd=open(file,O_WRONLY|O_CREAT|O_TRUNC);
  29         if(v->fd<0) {
  30                 perror("open visual fd");
  31                 return -1;
  32         }
  33
  34         return 0;
  35 }
  36
  37 int visual_tini(t_visual *v) {
  38
  39         if(v->fd) close(v->fd);
  40
  41         return 0;
  42 }
  43
  44 int visual_atoms(t_visual *v,double time,t_atom *atom,int n) {
  45
  46         int i,fd;
  47         char file[128+64];
  48
  49         char pse[19][4]={
  50                 "foo",
  51                 "H",
  52                 "He",
  53                 "Li",
  54                 "Be",
  55                 "B",
  56                 "C",
  57                 "N",
  58                 "O",
  59                 "F",
  60                 "Ne",
  61                 "Na",
  62                 "Mg",
  63                 "Al",
  64                 "Si",
  65                 "P",
  66                 "S",
  67                 "Cl",
  68                 "Ar",
  69         };
  70
  71         sprintf(file,"%s-%.15f.xyz",v->fb,time);
  72         fd=open(file,O_WRONLY|O_CREAT|O_TRUNC);
  73         if(fd<0) {
  74                 perror("open visual save file fd");
  75                 return -1;
  76         }
  77
  78         /* script file update */
  79         dprintf(v->fd,"load xyz %s\n",file);
  80         dprintf(v->fd,"spacefill 200\n");
  81         //dprintf(v->fd,"rotate x 100\n");
  82         //dprintf(v->fd,"rotate y 10\n");
  83         dprintf(v->fd,"set ambient 20\n");
  84         dprintf(v->fd,"set specular on\n");
  85         sprintf(file,"%s-%.15f.ppm",v->fb,time);
  86         dprintf(v->fd,"write ppm %s\n",file);
  87         dprintf(v->fd,"zap\n");
  88
  89         /* write the actual data file */
  90         dprintf(fd,"%d\n",n);
  91         dprintf(fd,"atoms at time %.15f\n",time);
  92         for(i=0;i<n;i++)
  93                 dprintf(fd,"%s %f %f %f\n",pse[atom[i].element],
  94                                            atom[i].r.x,atom[i].r.y,atom[i].r.z);
  95         close(fd);
  96
  97         return 0;
  98 }
  99