X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.c;h=aaab0deb5270c0157ebcbc4a07e58ddd12bf0943;hb=ff1bf111f517d9fa69903cd56181c1e9e38665ff;hp=7ea5d5080ab1ab185fa46b2137894239e9233902;hpb=1d83ceb2ce2ff5150fd079f1066b7f583e38c8f4;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index 7ea5d50..aaab0de 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -99,6 +99,12 @@ int set_dim(t_moldyn *moldyn,double x,double y,double z,u8 visualize) {
 		moldyn->vis.dim.z=z;
 	}
 
+	printf("[moldyn] dimensions in A:\n");
+	printf("  x: %f\n",moldyn->dim.x);
+	printf("  y: %f\n",moldyn->dim.y);
+	printf("  z: %f\n",moldyn->dim.z);
+	printf("  visualize simulation box: %s\n",visualize?"on":"off");
+
 	return 0;
 }
 
@@ -802,6 +808,7 @@ int velocity_verlet(t_moldyn *moldyn) {
 		v3_add(&(atom[i].v),&(atom[i].v),&delta);
 	}
 
+moldyn_bc_check(moldyn);
 	/* neighbour list update */
 	link_cell_update(moldyn);
 
@@ -885,11 +892,12 @@ int potential_force_calc(t_moldyn *moldyn) {
 					continue;
 
 				if((jtom->attr&ATOM_ATTR_2BP)&
-				   (itom[i].attr&ATOM_ATTR_2BP))
+				   (itom[i].attr&ATOM_ATTR_2BP)) {
 					moldyn->func2b(moldyn,
 					               &(itom[i]),
 					               jtom,
 					               bc_ij);
+				}
 
 				/* 3 body potential/force */
 
@@ -1212,7 +1220,7 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
 	/* f_a, df_a calc (again, same for ij and ji) | save for later use! */
 	exchange->f_a=-B*exp(-mu*d_ij);
-	exchange->df_a=-mu*exchange->f_a/d_ij;
+	exchange->df_a=mu*exchange->f_a/d_ij;
 
 	/* f_c, df_c calc (again, same for ij and ji) */
 	if(d_ij<R) {
@@ -1354,7 +1362,7 @@ int tersoff_mult_post_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	v3_scale(&force,&force,-0.5);
 
 	/* add force */
-	v3_sub(&(ai->f),&(ai->f),&force);
+	v3_add(&(ai->f),&(ai->f),&force);
 
 	return 0;
 }