X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=visual%2Fvisual.c;h=73b49410cb99574720cf618fc5f04df9a17a372a;hb=863fae26146496ac4bc3bc6c95cbffff7bb6eca2;hp=3a8f7f8e2fcaeaab51f7dc03deeb2c1da88119f0;hpb=c1f74e23422d004f7b9d2493cc747871c7ebfbae;p=physik%2Fposic.git

diff --git a/visual/visual.c b/visual/visual.c
index 3a8f7f8..73b4941 100644
--- a/visual/visual.c
+++ b/visual/visual.c
@@ -18,7 +18,7 @@
 #include "../math/math.h"
 
 /* the pse, only needed here */
-static char *pse[]={
+static char *pse_name[]={
 	"*",
 	"H",
 	"He",
@@ -40,30 +40,56 @@ static char *pse[]={
 	"Ar",
 };
 
+static char *pse_col[]={
+	"*",
+	"White",
+	"He",
+	"Li",
+	"Be",
+	"B",
+	"Gray",
+	"N",
+	"Blue",
+	"F",
+	"Ne",
+	"Na",
+	"Mg",
+	"Al",
+	"Yellow",
+	"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/visualize.scr",v->fb);
+	//sprintf(file,"%s/visualize.scr",v->fb); // obsolete!
 
+	/* obsolete!
 	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) {
 
+	/* obsolete!
 	if(v->fd) {
 		dprintf(v->fd,"quit\n");
 		close(v->fd);
 	}
+	*/
 
 	return 0;
 }
@@ -73,13 +99,15 @@ int visual_atoms(t_visual *v,double time,t_atom *atom,int n) {
 	int i,fd;
  	char file[128+64];
 	t_3dvec dim;
+	double help;
 
 	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);
-	sprintf(file,"%s/povray_%07.f.in",v->fb,time);
+	help=(dim.x+dim.y);
+
+	sprintf(file,"%s/atomic_conf_%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");
@@ -87,6 +115,7 @@ int visual_atoms(t_visual *v,double time,t_atom *atom,int n) {
 	}
 
 	/* script file update */
+	/* obsolete!
 	dprintf(v->fd,"load xyz %s\n",file);
 	dprintf(v->fd,"spacefill 200\n");
 	dprintf(v->fd,"rotate x 100\n");
@@ -98,17 +127,19 @@ int visual_atoms(t_visual *v,double time,t_atom *atom,int 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",(dim.x==0)?n:n+8);
-	dprintf(fd,"# [C] %d\n",n);
-	dprintf(fd,"# [T] %07.f\n",time);
-	dprintf(fd,"# [L] <%f,%f,%f>\n",-1.0*dim.x/4.0,
-	                                1.5*dim.y,1.5*dim.z);
+	dprintf(fd,"# [P] %d %07.f <%f,%f,%f>\n",
+	        n,time,help/40.0,help/40.0,-0.8*help);
 	for(i=0;i<n;i++)
-		dprintf(fd,"0.5 %f %f %f\n",atom[i].r.x,
-		                            atom[i].r.y,
-		                            atom[i].r.z);
+		dprintf(fd,"%s %f %f %f %s %f\n",pse_name[atom[i].element],
+		                                 atom[i].r.x,
+		                                 atom[i].r.y,
+		                                 atom[i].r.z,
+		                                 pse_col[atom[i].element],
+		                                 atom[i].ekin);
 	if(dim.x) {
 		dprintf(fd,"# [D] %f %f %f %f %f %f\n",
 		        -dim.x/2,-dim.y/2,-dim.z/2,