X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=406ad537ea11953e3ed4671583192f9874a9b454;hb=17f108864d7423f253a4a84949cae2e35d90b4c7;hp=cea4c3934c823a4b6d1003c1de3cb1d04a956512;hpb=f939e7a6413390ca309302bb145434d68daeca10;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index cea4c39..406ad53 100644
--- a/sic.c
+++ b/sic.c
@@ -319,34 +319,60 @@ int main(int argc,char **argv) {
 
 	/* set (initial) dimensions of simulation volume */
 #ifdef ALBE
+ #ifdef INIT_SI
 	set_dim(&md,LCNTX*ALBE_LC_SI,LCNTY*ALBE_LC_SI,LCNTZ*ALBE_LC_SI,TRUE);
-	//set_dim(&md,LCNTX*ALBE_LC_C,LCNTY*ALBE_LC_C,LCNTZ*ALBE_LC_C,TRUE);
-	//set_dim(&md,LCNTX*ALBE_LC_SIC,LCNTY*ALBE_LC_SIC,LCNTZ*ALBE_LC_SIC,TRUE);
+ #endif
+ #ifdef INIT_C
+	set_dim(&md,LCNTX*ALBE_LC_C,LCNTY*ALBE_LC_C,LCNTZ*ALBE_LC_C,TRUE);
+ #endif
+ #ifdef INIT_3CSIC
+	set_dim(&md,LCNTX*ALBE_LC_SIC,LCNTY*ALBE_LC_SIC,LCNTZ*ALBE_LC_SIC,TRUE);
+ #endif
 #else
+ #ifdef INIT_SI
 	set_dim(&md,LCNTX*LC_SI,LCNTY*LC_SI,LCNTZ*LC_SI,TRUE);
-	//set_dim(&md,LCNTX*LC_C,LCNTY*LC_C,LCNTZ*LC_C,TRUE);
-	//set_dim(&md,LCNTX*TM_LC_SIC,LCNTY*TM_LC_SIC,LCNTZ*TM_LC_SIC,TRUE);
+ #endif
+ #ifdef INIT_C
+	set_dim(&md,LCNTX*LC_C,LCNTY*LC_C,LCNTZ*LC_C,TRUE);
+ #endif
+ #ifdef INIT_3CSIC
+	set_dim(&md,LCNTX*TM_LC_SIC,LCNTY*TM_LC_SIC,LCNTZ*TM_LC_SIC,TRUE);
+ #endif
 #endif
 
 	/* set periodic boundary conditions in all directions */
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
-	//
+
+	// diamond
 #ifdef ALBE
+ #ifdef INIT_SI
 	create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
-	//create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       0,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
+ #ifdef INIT_C
+	create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       1,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
 #else
+ #ifdef INIT_SI
 	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-#endif
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	//               ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	               0,LCNTX,LCNTY,LCNTZ,NULL);
-	//               1,LCNTX,LCNTY,LCNTZ,NULL);
+		       0,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
+ #ifdef INIT_C
+	create_lattice(&md,DIAMOND,LC_C,SI,M_SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       1,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
+#endif
 
-	/* create zinkblende structure */
-	/*
-#ifdef ALBE
+	// zinkblende 
+#ifdef INIT_3CSIC
+ #ifdef ALBE
 	r.x=0.5*0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
 	create_lattice(&md,FCC,ALBE_LC_SIC,SI,M_SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
@@ -355,7 +381,7 @@ int main(int argc,char **argv) {
 	create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	               1,LCNTX,LCNTY,LCNTZ,&r);
-#else
+ #else
 	r.x=0.5*0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
 	create_lattice(&md,FCC,TM_LC_SIC,SI,M_SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
@@ -364,8 +390,8 @@ int main(int argc,char **argv) {
 	create_lattice(&md,FCC,TM_LC_SIC,C,M_C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	               1,LCNTX,LCNTY,LCNTZ,&r);
+ #endif
 #endif
-	*/
 
 	/* check for right atom placing */
 	moldyn_bc_check(&md);