From f1d51c4fc5fa63f84668316fde538f77de17a6b7 Mon Sep 17 00:00:00 2001
From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Fri, 7 Aug 2009 14:04:08 +0200
Subject: [PATCH] feature to fix atoms at x=0 or y=0 or z=0

---
 vasp_tools/create_lattice.c | 31 +++++++++++++++++++++++++++----
 1 file changed, 27 insertions(+), 4 deletions(-)

diff --git a/vasp_tools/create_lattice.c b/vasp_tools/create_lattice.c
index 6232cdf..658fdb4 100644
--- a/vasp_tools/create_lattice.c
+++ b/vasp_tools/create_lattice.c
@@ -50,12 +50,13 @@ int main(int argc,char **argv) {
 	t_3dvec o[3];
 	t_3dvec dia;
 	t_3dvec r,h;
-	char type,fccdia;
+	char type,fccdia,foa,fixstr[6];
 
-	if(argc!=6) {
+	if(argc<6) {
 		printf("usage: %s type fcc/dia lx ly lz\n",argv[0]);
 		printf("  basis types: 0, 1, 2 (see code)\n");
 		printf("  fcc/dia: 0=fcc, 1=dia\n");
+		printf(" optional: foa (fix outer atoms)\n");
 		return -1;
 	}
 
@@ -66,6 +67,10 @@ int main(int argc,char **argv) {
 	y=atoi(argv[4]);
 	z=atoi(argv[5]);
 
+	foa=0;
+	if(argc==7)
+		foa=1;
+
 	dia.x=0.25;
 	dia.y=0.25;
 	dia.z=0.25;
@@ -145,13 +150,19 @@ int main(int argc,char **argv) {
 	r.x=i;
 	r.y=j;
 	r.z=k;
-	
-	printf(" %.5f %.5f %.5f T T T\n",r.x/x,r.y/y,r.z/z);
+
+	strcpy(fixstr,"T T T");
+	if(((r.x==0)||(r.y==0)||(r.z==0))&foa)
+		strcpy(fixstr,"F F F");
+	printf(" %.5f %.5f %.5f %s\n",r.x/x,r.y/y,r.z/z,fixstr);
 	cnt+=1;
 
 	// second atom (type 1)
 	if(type=='1') {
 		v3_add(&h,&r,&(o[0]));
+		strcpy(fixstr,"T T T");
+		if(((h.x==0)||(h.y==0)||(h.z==0))&foa)
+			strcpy(fixstr,"F F F");
 		printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
 		cnt+=1;
 	}
@@ -160,6 +171,9 @@ int main(int argc,char **argv) {
 	if(type=='2') {
 		for(l=0;l<3;l++) {
 			v3_add(&h,&r,&(o[l]));
+			strcpy(fixstr,"T T T");
+			if(((h.x==0)||(h.y==0)||(h.z==0))&foa)
+				strcpy(fixstr,"F F F");
 			printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
 			cnt+=1;
 		}
@@ -184,12 +198,18 @@ int main(int argc,char **argv) {
 	// add the diagonal
 	v3_add(&r,&r,&dia);
 	
+	strcpy(fixstr,"T T T");
+	if(((r.x==0)||(r.y==0)||(r.z==0))&foa)
+		strcpy(fixstr,"F F F");
 	printf(" %.5f %.5f %.5f T T T\n",r.x/x,r.y/y,r.z/z);
 	cnt+=1;
 
 	// second atom (type 1)
 	if(type=='1') {
 		v3_add(&h,&r,&(o[0]));
+		strcpy(fixstr,"T T T");
+		if(((h.x==0)||(h.y==0)||(h.z==0))&foa)
+			strcpy(fixstr,"F F F");
 		printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
 		cnt+=1;
 	}
@@ -198,6 +218,9 @@ int main(int argc,char **argv) {
 	if(type=='2') {
 		for(l=0;l<3;l++) {
 			v3_add(&h,&r,&(o[l]));
+			strcpy(fixstr,"T T T");
+			if(((h.x==0)||(h.y==0)||(h.z==0))&foa)
+				strcpy(fixstr,"F F F");
 			printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
 			cnt+=1;
 		}
-- 
2.20.1