X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.c;h=08ce4faf70518302c84462bba793370b74a0fcd2;hb=a198ee2eb93c0f14bdaea14722f4d98e5890935f;hp=ddfb3c6c707de47598d4f428f51167158cb7ff1f;hpb=4c2140b0f76fb191bdd9b9c2a329877eb0aae531;p=physik%2Fposic.git

diff --git a/potentials/albe.c b/potentials/albe.c
index ddfb3c6..08ce4fa 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) {
@@ -90,6 +96,15 @@ int albe_mult_set_params(t_moldyn *moldyn,int element1,int element2) {
 	p->S2[0]=p->S[0]*p->S[0];
 	p->S2[1]=p->S[1]*p->S[1];
 	p->S2mixed=p->Smixed*p->Smixed;
+	p->c2[0]=p->c[0]*p->c[0];
+	p->c2[1]=p->c[1]*p->c[1];
+	p->c2_mixed=p->c_mixed*p->c_mixed;
+	p->d2[0]=p->d[0]*p->d[0];
+	p->d2[1]=p->d[1]*p->d[1];
+	p->d2_mixed=p->d_mixed*p->d_mixed;
+	p->c2d2[0]=p->c2[0]/p->d2[0];
+	p->c2d2[1]=p->c2[1]/p->d2[1];
+	p->c2d2_m=p->c2_mixed/p->d2_mixed;
 
 	printf("[albe] mult parameter info:\n");
 	printf("  S (A)  | %f | %f | %f\n",p->S[0],p->S[1],p->Smixed);
@@ -349,7 +364,7 @@ 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 +488,13 @@ 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 +516,13 @@ 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++;