X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=sic.c;h=375c6d54b38756aef74f12431075dd8fd6b446fc;hp=a3c4f742afc5d90a443623b38989d830a18312c6;hb=HEAD;hpb=155e1cfea83209d09c2a06ae4fb7f5e1652fc00a

diff --git a/sic.c b/sic.c
index a3c4f74..375c6d5 100644
--- a/sic.c
+++ b/sic.c
@@ -121,7 +121,7 @@ int insert_atoms(t_moldyn *moldyn) {
 					dmin=d;
 			}
 		}
-		add_atom(moldyn,INS_TYPE,INS_MASS,INS_BRAND,
+		add_atom(moldyn,INS_TYPE,INS_BRAND,
 		         ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|\
 			 INS_ATTR,
 		         &r,&v);
@@ -272,11 +272,9 @@ int main(int argc,char **argv) {
 	/* cutoff radius & bondlen */
 #ifdef ALBE
 	set_cutoff(&md,ALBE_S_SI);
-	set_bondlen(&md,ALBE_S_SI,ALBE_S_C,ALBE_S_SIC);
 	//set_cutoff(&md,ALBE_S_C);
 #else
 	set_cutoff(&md,TM_S_SI);
-	set_bondlen(&md,TM_S_SI,TM_S_C,-1.0);
 	//set_cutoff(&md,TM_S_C);
 #endif
 
@@ -327,25 +325,25 @@ int main(int argc,char **argv) {
 	// diamond
 #ifdef ALBE
  #ifdef INIT_SI
-	create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
+	create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-		       0,LCNTX,LCNTY,LCNTZ,NULL);
+		       0,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
  #endif
  #ifdef INIT_C
-	create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
+	create_lattice(&md,DIAMOND,ALBE_LC_C,C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-		       1,LCNTX,LCNTY,LCNTZ,NULL);
+		       1,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
  #endif
 #else
  #ifdef INIT_SI
-	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+	create_lattice(&md,DIAMOND,LC_SI,SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-		       0,LCNTX,LCNTY,LCNTZ,NULL);
+		       0,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
  #endif
  #ifdef INIT_C
-	create_lattice(&md,DIAMOND,LC_C,SI,M_SI,
+	create_lattice(&md,DIAMOND,LC_C,SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-		       1,LCNTX,LCNTY,LCNTZ,NULL);
+		       1,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
  #endif
 #endif
 
@@ -353,22 +351,22 @@ int main(int argc,char **argv) {
 #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,
+	create_lattice(&md,FCC,ALBE_LC_SIC,SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               0,LCNTX,LCNTY,LCNTZ,&r);
+	               0,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
 	r.x+=0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
-	create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
+	create_lattice(&md,FCC,ALBE_LC_SIC,C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB|ATOM_ATTR_VB,
-	               1,LCNTX,LCNTY,LCNTZ,&r);
+	               1,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
  #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,
+	create_lattice(&md,FCC,TM_LC_SIC,SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               0,LCNTX,LCNTY,LCNTZ,&r);
+	               0,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
 	r.x+=0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
-	create_lattice(&md,FCC,TM_LC_SIC,C,M_C,
+	create_lattice(&md,FCC,TM_LC_SIC,C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               1,LCNTX,LCNTY,LCNTZ,&r);
+	               1,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
  #endif
 #endif