X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.c;h=02c254fd745aa863ea3a0cb843c086de0fcddc5e;hb=3b28604c5a5c39b3041771891e4eed1999043341;hp=ddfb3c6c707de47598d4f428f51167158cb7ff1f;hpb=4c2140b0f76fb191bdd9b9c2a329877eb0aae531;p=physik%2Fposic.git

diff --git a/potentials/albe.c b/potentials/albe.c
index ddfb3c6..02c254f 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -24,6 +24,12 @@ int albe_mult_set_params(t_moldyn *moldyn,int element1,int element2) {
 
 	t_albe_mult_params *p;
 
+	// set cutoff before parameters (actually only necessary for some pots)
+	if(moldyn->cutoff==0.0) {
+		printf("[albe] WARNING: no cutoff!\n");
+		return -1;
+	}
+
 	/* alloc mem for potential parameters */
 	moldyn->pot_params=malloc(sizeof(t_albe_mult_params));
 	if(moldyn->pot_params==NULL) {
@@ -349,7 +355,7 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	v3_add(&(aj->f),&(aj->f),&force);
 
 	/* virial */
-	virial_calc(aj,&force,&(exchange->dist_ij));
+	virial_calc(ai,&force,&(exchange->dist_ij));
 
 #ifdef DEBUG
 if(moldyn->time>DSTART&&moldyn->time<DEND) {
@@ -473,13 +479,13 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 }
 #endif
 
+	/* virial */
+	virial_calc(ai,&force,&dist_ij);
+
 	/* force contribution to atom i */
 	v3_scale(&force,&force,-1.0);
 	v3_add(&(ai->f),&(ai->f),&force);
 
-	/* virial */
-	virial_calc(ai,&force,&dist_ij);
-
 	/* derivative wrt k */
 	v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
 	v3_scale(&tmp,&dcosdrk,fcdg);
@@ -501,13 +507,13 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 }
 #endif
 
+	/* virial */
+	virial_calc(ai,&force,&dist_ik);
+	
 	/* force contribution to atom i */
 	v3_scale(&force,&force,-1.0);
 	v3_add(&(ai->f),&(ai->f),&force);
 
-	/* virial */
-	virial_calc(ai,&force,&dist_ik);
-	
 	/* increase k counter */
 	exchange->kcount++;