X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=sic.c;h=375c6d54b38756aef74f12431075dd8fd6b446fc;hp=dea4d4bf3367e894a22a8860625be55881217650;hb=HEAD;hpb=a32468230b319b32819f1b20fd28aa9659574d45

diff --git a/sic.c b/sic.c
index dea4d4b..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);
@@ -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