From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Mon, 5 May 2008 08:36:13 +0000 (+0200)
Subject: centre atoms for visualization
X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=commitdiff_plain;h=506ec06909fab3aa57b6f75712aada8755f464e5

centre atoms for visualization
---

diff --git a/visual_atoms.c b/visual_atoms.c
index 9baa487..50507db 100644
--- a/visual_atoms.c
+++ b/visual_atoms.c
@@ -19,7 +19,8 @@
 int usage(char *prog) {
 
 	printf("\nusage:\n");
-	printf("  %s <file> <centre atom> <radius> [marked atom]\n\n",prog);
+	printf("  %s <file> <centre atom> <radius> <lc> [marked atom]\n\n",
+	       prog);
 
 	return -1;
 }
@@ -35,7 +36,9 @@ int main(int argc,char **argv) {
 	t_linkcell *lc;
 	t_3dvec dist;
 	double d,radius;
+	double ox,oy,oz;
 	int ma,ca;
+	double lac;
 
 	if(argc<4) {
 		usage(argv[0]);
@@ -44,10 +47,11 @@ int main(int argc,char **argv) {
 
 	ca=atoi(argv[2]);
 	radius=atof(argv[3]);
+	lac=atof(argv[4]);
 
 	ma=-1;
-	if(argc==5)
-		ma=atoi(argv[4]);
+	if(argc==6)
+		ma=atoi(argv[5]);
 
 	memset(&moldyn,0,sizeof(t_moldyn));
 
@@ -71,9 +75,41 @@ int main(int argc,char **argv) {
 	                          (itom->r.z+moldyn.dim.z/2)/lc->z,
 	                          n);
 
-	
+
+	/* prepare offset */
+	ox=0.0;
+	if(itom->r.x<0) {
+		while((itom->r.x+ox)<(-lac/2.0))
+			ox+=lac;
+	}
+	else {
+		while((itom->r.x+ox)>(lac/2.0))
+			ox-=lac;
+	}
+
+	oy=0.0;
+	if(itom->r.y<0) {
+		while((itom->r.y+oy)<(-lac/2.0))
+			oy+=lac;
+	}
+	else {
+		while((itom->r.y+oy)>(lac/2.0))
+			oy-=lac;
+	}
+
+	oz=0.0;
+	if(itom->r.z<0) {
+		while((itom->r.z+oz)<(-lac/2.0))
+			oz+=lac;
+	}
+	else {
+		while((itom->r.z+oz)>(lac/2.0))
+			oz-=lac;
+	}
+
+
 	printf("%s %f %f %f %s %f\n",
-	       pse_name[itom->element],itom->r.x,itom->r.y,itom->r.z,
+	       pse_name[itom->element],itom->r.x+ox,itom->r.y+oy,itom->r.z+oz,
 	       "Green",itom->ekin);
 
 	for(j=0;j<27;j++) {
@@ -97,7 +133,7 @@ int main(int argc,char **argv) {
 			if(d<=radius) {
 				printf("%s %f %f %f %s %f\n",
 				       pse_name[jtom->element],
-				       jtom->r.x,jtom->r.y,jtom->r.z,
+				       jtom->r.x+ox,jtom->r.y+oy,jtom->r.z+oz,
 				       (jtom->tag==ma)?"Red":pse_col[jtom->element],
 				       jtom->ekin);
 			}