X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=sic.c;h=375c6d54b38756aef74f12431075dd8fd6b446fc;hp=0e14bb12f23f5e28e047a41046feec014195774e;hb=HEAD;hpb=4c2140b0f76fb191bdd9b9c2a329877eb0aae531

diff --git a/sic.c b/sic.c
index 0e14bb1..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);
@@ -262,19 +262,19 @@ int main(int argc,char **argv) {
 
 	/* choose potential */
 #ifdef ALBE
-	set_potential(&md,MOLDYN_POTENTIAL_AM);
+	if(set_potential(&md,MOLDYN_POTENTIAL_AM)<0)
+		return -1;
 #else
-	set_potential(&md,MOLDYN_POTENTIAL_TM);
+	if(set_potential(&md,MOLDYN_POTENTIAL_TM)<0)
+		return -1;
 #endif
 
 	/* 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
 
@@ -282,15 +282,17 @@ int main(int argc,char **argv) {
 	 * potential parameters
 	 */
 
+#ifndef ALBE
 	/*
          * tersoff mult potential parameters for SiC
 	 */
 	tersoff_mult_set_params(&md,SI,C);
-
+#else
 	/*
          * albe mult potential parameters for SiC
 	 */
 	albe_mult_set_params(&md,SI,C);
+#endif
 
 	/* set (initial) dimensions of simulation volume */
 #ifdef ALBE
@@ -323,25 +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
 
@@ -349,22 +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