feature to fix atoms at x=0 or y=0 or z=0

diff --git a/vasp_tools/create_lattice.c b/vasp_tools/create_lattice.c
index 6232cdf6723e78fc72ceec53cb7d87334d4487cb..658fdb4c064e8179e82d85ad2721636184b27624 100644 (file)
--- 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;
                }