average calc moved, more fscking virial testing

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

diff --git a/potentials/albe.c b/potentials/albe.c
index 338fb03..c0a5fe4 100644 (file)
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -380,13 +380,13 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 
        /* cos_theta derivatives wrt i,j,k */
        dijdik_inv=1.0/(d_ij*d_ik);
-       v3_scale(&dcosdrj,&dist_ik,dijdik_inv);
+       v3_scale(&dcosdrj,&dist_ik,dijdik_inv);         // j
        v3_scale(&tmp,&dist_ij,-cos_theta/d_ij2);
        v3_add(&dcosdrj,&dcosdrj,&tmp);
-       v3_scale(&dcosdrk,&dist_ij,dijdik_inv);
+       v3_scale(&dcosdrk,&dist_ij,dijdik_inv);         // k
        v3_scale(&tmp,&dist_ik,-cos_theta/d_ik2);
        v3_add(&dcosdrk,&dcosdrk,&tmp);
-       v3_add(&dcosdri,&dcosdrj,&dcosdrk);
+       v3_add(&dcosdri,&dcosdrj,&dcosdrk);             // i
        v3_scale(&dcosdri,&dcosdri,-1.0);
 
        /* f_c_ik * dg, df_c_ik * g */
@@ -428,8 +428,8 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 #endif
 
        /* virial */
-       //v3_scale(&force,&force,-1.0);
-       //virial_calc(ai,&force,&dist_ij);
+       v3_scale(&force,&force,-1.0);
+       virial_calc(ai,&force,&dist_ij);
 
        /* derivative wrt k */
        v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
@@ -449,7 +449,7 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 #endif
 
        /* virial */
-       //v3_scale(&force,&force,-1.0);
+       v3_scale(&force,&force,-1.0);
        virial_calc(ai,&force,&dist_ik);
        
        /* increase k counter */