#include "../moldyn.h"
#include "../math/math.h"
+/* the pse, only needed here */
+static char *pse[]={
+ "*",
+ "H",
+ "He",
+ "Li",
+ "Be",
+ "B",
+ "C",
+ "N",
+ "O",
+ "F",
+ "Ne",
+ "Na",
+ "Mg",
+ "Al",
+ "Si",
+ "P",
+ "S",
+ "Cl",
+ "Ar",
+};
+
int visual_init(t_visual *v,char *filebase) {
char file[128+8];
strncpy(v->fb,filebase,128);
memset(file,0,128+8);
- sprintf(file,"%s.scr",v->fb);
+ sprintf(file,"%s/visualize.scr",v->fb);
- v->fd=open(file,O_WRONLY|O_CREAT|O_TRUNC);
+ v->fd=open(file,O_WRONLY|O_CREAT|O_EXCL,S_IRUSR|S_IWUSR);
if(v->fd<0) {
perror("open visual fd");
return -1;
}
+ dprintf(v->fd,"set write on\n");
return 0;
}
int visual_tini(t_visual *v) {
- if(v->fd) close(v->fd);
+ if(v->fd) {
+ dprintf(v->fd,"quit\n");
+ close(v->fd);
+ }
return 0;
}
int i,fd;
char file[128+64];
+ t_3dvec dim;
- char pse[19][4]={
- "foo",
- "H",
- "He",
- "Li",
- "Be",
- "B",
- "C",
- "N",
- "O",
- "F",
- "Ne",
- "Na",
- "Mg",
- "Al",
- "Si",
- "P",
- "S",
- "Cl",
- "Ar",
- };
-
- sprintf(file,"%s-%.15f.xyz",v->fb,time);
- fd=open(file,O_WRONLY|O_CREAT|O_TRUNC);
+ dim.x=v->dim.x;
+ dim.y=v->dim.y;
+ dim.z=v->dim.z;
+
+ sprintf(file,"%s/visualize_%07.f.xyz",v->fb,time);
+ fd=open(file,O_WRONLY|O_CREAT|O_TRUNC,S_IRUSR|S_IWUSR);
if(fd<0) {
perror("open visual save file fd");
return -1;
/* script file update */
dprintf(v->fd,"load xyz %s\n",file);
- dprintf(v->fd,"spacefill 200\n");
- dprintf(v->fd,"rotate x 11\n");
- dprintf(v->fd,"rotate y 13\n");
+ dprintf(v->fd,"spacefill\n");
+ //dprintf(v->fd,"spacefill 100\n");
+ dprintf(v->fd,"rotate x 100\n");
+ dprintf(v->fd,"rotate y 10\n");
dprintf(v->fd,"set ambient 20\n");
dprintf(v->fd,"set specular on\n");
- sprintf(file,"%s-%.15f.ppm",v->fb,time);
+ dprintf(v->fd,"set boundbox on\n");
+ //dprintf(v->fd,"label\n");
+ sprintf(file,"%s/visualize_%07.f.ppm",v->fb,time);
dprintf(v->fd,"write ppm %s\n",file);
dprintf(v->fd,"zap\n");
/* write the actual data file */
- dprintf(fd,"%d\n",n);
- dprintf(fd,"atoms at time %.15f\n",time);
+ dprintf(fd,"%d\n",(dim.x==0)?n:n+8);
+ dprintf(fd,"atoms at time %07.f\n",time);
for(i=0;i<n;i++)
dprintf(fd,"%s %f %f %f\n",pse[atom[i].element],
- atom[i].r.x,atom[i].r.y,atom[i].r.z);
+ atom[i].r.x,
+ atom[i].r.y,
+ atom[i].r.z);
+ if(dim.x) {
+ dprintf(fd,"%s %f %f %f\n",pse[0],dim.x/2,dim.y/2,dim.z/2);
+ dprintf(fd,"%s %f %f %f\n",pse[0],-dim.x/2,dim.y/2,dim.z/2);
+ dprintf(fd,"%s %f %f %f\n",pse[0],dim.x/2,-dim.y/2,dim.z/2);
+ dprintf(fd,"%s %f %f %f\n",pse[0],dim.x/2,dim.y/2,-dim.z/2);
+ dprintf(fd,"%s %f %f %f\n",pse[0],-dim.x/2,-dim.y/2,dim.z/2);
+ dprintf(fd,"%s %f %f %f\n",pse[0],dim.x/2,-dim.y/2,-dim.z/2);
+ dprintf(fd,"%s %f %f %f\n",pse[0],-dim.x/2,dim.y/2,-dim.z/2);
+ dprintf(fd,"%s %f %f %f\n",pse[0],-dim.x/2,-dim.y/2,-dim.z/2);
+ }
close(fd);
return 0;