implemented basic p ctrl stuff + video with 13 fps

[physik/posic.git] / potentials / albe.c

diff --git a/potentials/albe.c b/potentials/albe.c
index 677d6e3..d157bae 100644 (file)
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -275,11 +275,17 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
                db=-0.5*b/(1.0+exchange->zeta_ij);
        }
 
-       /* force contribution */
+       /* force contribution for atom i */
        scale=-0.5*(f_c*(df_r-b*df_a)+df_c*(f_r-b*f_a)); // - in albe formalism
        v3_scale(&force,&(exchange->dist_ij),scale);
        v3_add(&(ai->f),&(ai->f),&force);
-       v3_sub(&(aj->f),&(aj->f),&force); // dri rij = - drj rij
+
+       /* force contribution for atom j */
+       v3_scale(&force,&force,-1.0); // dri rij = - drj rij
+       v3_add(&(aj->f),&(aj->f),&force);
+
+       /* virial */
+       virial_calc(aj,&force,&(exchange->dist_ij));
 
 #ifdef DEBUG
 if(moldyn->time>DSTART&&moldyn->time<DEND) {
@@ -297,9 +303,6 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 }
 #endif
 
-       /* virial */
-       virial_calc(ai,&force,&(exchange->dist_ij));
-
        /* dzeta prefactor = - f_c f_a db, (* -0.5 due to force calc) */
        exchange->pre_dzeta=0.5*f_a*f_c*db;