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         memset(&(v->dim),0,sizeof(t_3dvec));
  35
  36         return 0;
  37 }
  38
  39 int visual_tini(t_visual *v) {
  40
  41         if(v->fd) close(v->fd);
  42
  43         return 0;
  44 }
  45
  46 int visual_atoms(t_visual *v,double time,t_atom *atom,int n) {
  47
  48         int i,fd;
  49         char file[128+64];
  50         t_3dvec dim;
  51
  52         dim.x=10e9*v->dim.x;
  53         dim.y=10e9*v->dim.y;
  54         dim.z=10e9*v->dim.z;
  55
  56         char pse[19][4]={
  57                 "*",
  58                 "H",
  59                 "He",
  60                 "Li",
  61                 "Be",
  62                 "B",
  63                 "C",
  64                 "N",
  65                 "O",
  66                 "F",
  67                 "Ne",
  68                 "Na",
  69                 "Mg",
  70                 "Al",
  71                 "Si",
  72                 "P",
  73                 "S",
  74                 "Cl",
  75                 "Ar",
  76         };
  77
  78         sprintf(file,"%s-%.15f.xyz",v->fb,time);
  79         fd=open(file,O_WRONLY|O_CREAT|O_TRUNC);
  80         if(fd<0) {
  81                 perror("open visual save file fd");
  82                 return -1;
  83         }
  84
  85         /* script file update */
  86         dprintf(v->fd,"load xyz %s\n",file);
  87         dprintf(v->fd,"spacefill 300\n");
  88         dprintf(v->fd,"rotate x 100\n");
  89         dprintf(v->fd,"rotate y 10\n");
  90         dprintf(v->fd,"set ambient 20\n");
  91         dprintf(v->fd,"set specular on\n");
  92         sprintf(file,"%s-%.15f.ppm",v->fb,time);
  93         dprintf(v->fd,"write ppm %s\n",file);
  94         dprintf(v->fd,"zap\n");
  95
  96         /* write the actual data file */
  97         dprintf(fd,"%d\n",(dim.x==0)?n:n+8);
  98         dprintf(fd,"atoms at time %.15f\n",time);
  99         for(i=0;i<n;i++)
 100                 dprintf(fd,"%s %f %f %f\n",pse[atom[i].element],
 101                                            10e9*atom[i].r.x,
 102                                            10e9*atom[i].r.y,
 103                                            10e9*atom[i].r.z);
 104         if(dim.x) {
 105                 dprintf(fd,"%s %f %f %f\n",pse[0],dim.x/2,dim.y/2,dim.z/2);
 106                 dprintf(fd,"%s %f %f %f\n",pse[0],-dim.x/2,dim.y/2,dim.z/2);
 107                 dprintf(fd,"%s %f %f %f\n",pse[0],dim.x/2,-dim.y/2,dim.z/2);
 108                 dprintf(fd,"%s %f %f %f\n",pse[0],dim.x/2,dim.y/2,-dim.z/2);
 109                 dprintf(fd,"%s %f %f %f\n",pse[0],-dim.x/2,-dim.y/2,dim.z/2);
 110                 dprintf(fd,"%s %f %f %f\n",pse[0],dim.x/2,-dim.y/2,-dim.z/2);
 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         }
 114         close(fd);
 115
 116         return 0;
 117 }
 118