return -1;
}
+ memset(&(v->dim),0,sizeof(t_3dvec));
+
return 0;
}
int i,fd;
char file[128+64];
+ t_3dvec dim;
+
+ dim.x=10e9*v->dim.x;
+ dim.y=10e9*v->dim.y;
+ dim.z=10e9*v->dim.z;
char pse[19][4]={
- "foo",
+ "*",
"H",
"He",
"Li",
/* 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 300\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,"zap\n");
/* write the actual data file */
- dprintf(fd,"%d\n",n);
+ dprintf(fd,"%d\n",(dim.x==0)?n:n+8);
dprintf(fd,"atoms at time %.15f\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);
+ 10e9*atom[i].r.x,
+ 10e9*atom[i].r.y,
+ 10e9*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;