From: hackbard <hackbard>
Date: Tue, 5 Dec 2006 16:44:36 +0000 (+0000)
Subject: func2b is now again real func2b ... still -> nan! :/
X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=commitdiff_plain;h=9d3e2be6625c7076a7b9243d922195c499e0bf4d

func2b is now again real func2b ... still -> nan! :/
---

diff --git a/moldyn.c b/moldyn.c
index 2631d6a..6af2dff 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -141,7 +141,7 @@ int set_potential2b(t_moldyn *moldyn,pf_func2b func,void *params) {
 
 int set_potential2b_post(t_moldyn *moldyn,pf_func2b_post func,void *params) {
 
-	moldyn->func2b=func;
+	moldyn->func2b_post=func;
 	moldyn->pot2b_params=params;
 
 	return 0;
@@ -784,7 +784,6 @@ int velocity_verlet(t_moldyn *moldyn) {
 
 	/* forces depending on chosen potential */
 	potential_force_calc(moldyn);
-	//moldyn->potential_force_function(moldyn);
 
 	for(i=0;i<count;i++) {
 		/* again velocities */
@@ -940,9 +939,7 @@ int potential_force_calc(t_moldyn *moldyn) {
 			if(ktom==&(itom[i]))
 				continue;
 
-//printf("Debug: atom %d before 3bp: %08x %08x %08x | %.15f %.15f %.15f\n",i,&itom[i],jtom,ktom,itom[i].r.x,itom[i].f.x,itom[i].v.x);
 			moldyn->func3b(moldyn,&(itom[i]),jtom,ktom,bc_ijk);
-//printf("Debug: atom %d after 3bp: %08x %08x %08x | %.15f %.15f %.15f\n",i,&itom[i],jtom,ktom,itom[i].r.x,itom[i].f.x,itom[i].v.x);
 
 						} while(list_next(that)!=\
 						        L_NO_NEXT_ELEMENT);
@@ -952,10 +949,13 @@ int potential_force_calc(t_moldyn *moldyn) {
 				} while(list_next(this)!=L_NO_NEXT_ELEMENT);
 		
 				/* 2bp post function */
-				if(moldyn->func2b_post)
+				if(moldyn->func2b_post) {
+printf("before 2bp post: %.15f %.15f %.15f\n",itom[i].f.x,itom[i].r.x,itom[i].v.x);
 					moldyn->func2b_post(moldyn,
 					                    &(itom[i]),
 					                    jtom,bc_ij);
+printf("after 2bp post: %.15f %.15f %.15f\n",itom[i].f.x,itom[i].r.x,itom[i].v.x);
+				}
 
 			}
 		}
@@ -1186,7 +1186,6 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 		mu=params->mu_m;
 		params->exchange.chi=params->chi;
 	}
-
 	if(d_ij>S)
 		return 0;
 
@@ -1419,15 +1418,12 @@ int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
 		bracket=0.0;
 		bracket_n_1=0.0;
 		bracket_n=0.0;
-		//printf("Foo -> 0: ");
 	}
 	else {
 		bracket=f_c_ik*g;
 		bracket_n_1=pow(bracket,n-1.0);
 		bracket_n=bracket_n_1*bracket;
-		//printf("Foo -> 1: ");
 	}
-//printf("%.15f %.15f %.15f\n",bracket_n_1,bracket_n,bracket);
 
 	/* calc of db_ij and the 2 sums */
 	exchange->sum1_3bp+=bracket_n;
diff --git a/moldyn.h b/moldyn.h
index 1145f8a..b2f7522 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -73,8 +73,7 @@ typedef struct s_moldyn {
 	int (*func1b)(struct s_moldyn *moldyn,t_atom *ai);
 	void *pot1b_params;
 	int (*func2b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-	void (*func2b_post)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,
-	                    u8 bc);
+	int (*func2b_post)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 	void *pot2b_params;
 	int (*func3b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,
 	              u8 bck);
diff --git a/sic.c b/sic.c
index 26bb8c8..d6e85fb 100644
--- a/sic.c
+++ b/sic.c
@@ -106,7 +106,6 @@ int main(int argc,char **argv) {
 	printf("[sic] creating atoms\n");
 	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               //ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP,
 	               //ATOM_ATTR_2BP|ATOM_ATTR_HB,
 	               0,5,5,5);