X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=visual%2Fvisual.c;h=427e765b07f4627781d14a40c3fca5d6cdff0cd8;hb=3ce21f4433c04699bb6f47f0332a6f0e3c462f5e;hp=7b7862e02bf15d0a06e4dd5158d489d43b90d26f;hpb=b040d775deb32173e6536464a3e2ad95a6a5bd55;p=physik%2Fposic.git

diff --git a/visual/visual.c b/visual/visual.c
index 7b7862e..427e765 100644
--- a/visual/visual.c
+++ b/visual/visual.c
@@ -17,6 +17,29 @@
 #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];
@@ -30,13 +53,17 @@ int visual_init(t_visual *v,char *filebase) {
 		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;
 }
@@ -45,28 +72,11 @@ int visual_atoms(t_visual *v,double time,t_atom *atom,int n) {
 
 	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",
-	};
+	dim.x=10e9*v->dim.x;
+	dim.y=10e9*v->dim.y;
+	dim.z=10e9*v->dim.z;
 
 	sprintf(file,"%s-%.15f.xyz",v->fb,time);
 	fd=open(file,O_WRONLY|O_CREAT|O_TRUNC);
@@ -77,21 +87,34 @@ int visual_atoms(t_visual *v,double time,t_atom *atom,int n) {
 
 	/* script file update */
 	dprintf(v->fd,"load xyz %s\n",file);
-	dprintf(v->fd,"spacefill 200\n");
+	dprintf(v->fd,"spacefill 270\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");
+	//dprintf(v->fd,"label\n");
 	sprintf(file,"%s-%.15f.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,"%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;