Merge branch 'leadoff'

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index dea4d4b..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);
@@ -249,10 +249,6 @@ int main(int argc,char **argv) {
        /* hook parameter structure */
        t_hp hookparam;
 
-       /* potential parameters */
-       t_tersoff_mult_params tp;
-       t_albe_mult_params ap;
-
        /* testing location & velocity vector */
        t_3dvec r,v;
        memset(&r,0,sizeof(t_3dvec));
@@ -266,32 +262,19 @@ int main(int argc,char **argv) {
 
        /* choose potential */
 #ifdef ALBE
-       set_potential3b_j1(&md,albe_mult_3bp_j1);
-       set_potential3b_k1(&md,albe_mult_3bp_k1);
-       set_potential3b_j2(&md,albe_mult_3bp_j2);
-       set_potential3b_k2(&md,albe_mult_3bp_k2);
-#else
-       set_potential1b(&md,tersoff_mult_1bp);
-       set_potential3b_j1(&md,tersoff_mult_3bp_j1);
-       set_potential3b_k1(&md,tersoff_mult_3bp_k1);
-       set_potential3b_j2(&md,tersoff_mult_3bp_j2);
-       set_potential3b_k2(&md,tersoff_mult_3bp_k2);
-#endif
-
-#ifdef ALBE
-       set_potential_params(&md,&ap);
+       if(set_potential(&md,MOLDYN_POTENTIAL_AM)<0)
+               return -1;
 #else
-       set_potential_params(&md,&tp);
+       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
 
@@ -299,77 +282,17 @@ int main(int argc,char **argv) {
         * potential parameters
         */
 
+#ifndef ALBE
        /*
          * tersoff mult potential parameters for SiC
         */
-       tp.S[0]=TM_S_SI;
-       tp.R[0]=TM_R_SI;
-       tp.A[0]=TM_A_SI;
-       tp.B[0]=TM_B_SI;
-       tp.lambda[0]=TM_LAMBDA_SI;
-       tp.mu[0]=TM_MU_SI;
-       tp.beta[0]=TM_BETA_SI;
-       tp.n[0]=TM_N_SI;
-       tp.c[0]=TM_C_SI;
-       tp.d[0]=TM_D_SI;
-       tp.h[0]=TM_H_SI;
-
-       tp.S[1]=TM_S_C;
-       tp.R[1]=TM_R_C;
-       tp.A[1]=TM_A_C;
-       tp.B[1]=TM_B_C;
-       tp.lambda[1]=TM_LAMBDA_C;
-       tp.mu[1]=TM_MU_C;
-       tp.beta[1]=TM_BETA_C;
-       tp.n[1]=TM_N_C;
-       tp.c[1]=TM_C_C;
-       tp.d[1]=TM_D_C;
-       tp.h[1]=TM_H_C;
-
-       tp.chi=TM_CHI_SIC;
-
-       tersoff_mult_complete_params(&tp);
-
+       tersoff_mult_set_params(&md,SI,C);
+#else
        /*
          * albe mult potential parameters for SiC
         */
-       ap.S[0]=ALBE_S_SI;
-       ap.R[0]=ALBE_R_SI;
-       ap.A[0]=ALBE_A_SI;
-       ap.B[0]=ALBE_B_SI;
-       ap.r0[0]=ALBE_R0_SI;
-       ap.lambda[0]=ALBE_LAMBDA_SI;
-       ap.mu[0]=ALBE_MU_SI;
-       ap.gamma[0]=ALBE_GAMMA_SI;
-       ap.c[0]=ALBE_C_SI;
-       ap.d[0]=ALBE_D_SI;
-       ap.h[0]=ALBE_H_SI;
-
-       ap.S[1]=ALBE_S_C;
-       ap.R[1]=ALBE_R_C;
-       ap.A[1]=ALBE_A_C;
-       ap.B[1]=ALBE_B_C;
-       ap.r0[1]=ALBE_R0_C;
-       ap.lambda[1]=ALBE_LAMBDA_C;
-       ap.mu[1]=ALBE_MU_C;
-       ap.gamma[1]=ALBE_GAMMA_C;
-       ap.c[1]=ALBE_C_C;
-       ap.d[1]=ALBE_D_C;
-       ap.h[1]=ALBE_H_C;
-
-       ap.Smixed=ALBE_S_SIC;
-       ap.Rmixed=ALBE_R_SIC;
-       ap.Amixed=ALBE_A_SIC;
-       ap.Bmixed=ALBE_B_SIC;
-       ap.r0_mixed=ALBE_R0_SIC;
-       ap.lambda_m=ALBE_LAMBDA_SIC;
-       ap.mu_m=ALBE_MU_SIC;
-       ap.gamma_m=ALBE_GAMMA_SIC;
-       ap.c_mixed=ALBE_C_SIC;
-       ap.d_mixed=ALBE_D_SIC;
-       ap.h_mixed=ALBE_H_SIC;
-
-       albe_mult_complete_params(&ap);
+       albe_mult_set_params(&md,SI,C);
+#endif
 
        /* set (initial) dimensions of simulation volume */
 #ifdef ALBE
@@ -402,25 +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
 
@@ -428,22 +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