Merge branch 'leadoff'

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index a3c4f74..375c6d5 100644 (file)
--- 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