X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.c;h=c0a5fe4aba2b7c42280d9bc68f6b87c52677a380;hb=998262afd7a8593832a8cbb80f02c0eb42a493ff;hp=a79f58d3268834f91aaead5cfc26ba56c6334929;hpb=92ef07d77a4c879527180224acea73a3f6564497;p=physik%2Fposic.git

diff --git a/potentials/albe.c b/potentials/albe.c
index a79f58d..c0a5fe4 100644
--- 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
@@ -449,8 +449,8 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 #endif
 
 	/* virial */
-	//v3_scale(&force,&force,-1.0);
-	//virial_calc(ai,&force,&dist_ik);
+	v3_scale(&force,&force,-1.0);
+	virial_calc(ai,&force,&dist_ik);
 	
 	/* increase k counter */
 	exchange->kcount++;