X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Ftersoff.c;h=16f771c7be4b614f10c6fd70b9476fb0bfd5e23f;hb=ea612b88a0588b8f46fafaebf3b37fb46c83c0cf;hp=01364ea75aa587f37d829bd335566679dad0491d;hpb=e25ff194682ff5fac86c60701343103e74973bed;p=physik%2Fposic.git

diff --git a/potentials/tersoff.c b/potentials/tersoff.c
index 01364ea..16f771c 100644
--- a/potentials/tersoff.c
+++ b/potentials/tersoff.c
@@ -211,12 +211,13 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	v3_add(&(ai->f),&(ai->f),&force);
 
 	/* virial */
-	ai->virial.xx-=force.x*dist_ij.x;
-	ai->virial.yy-=force.y*dist_ij.y;
-	ai->virial.zz-=force.z*dist_ij.z;
-	ai->virial.xy-=force.x*dist_ij.y;
-	ai->virial.xz-=force.x*dist_ij.z;
-	ai->virial.yz-=force.y*dist_ij.z;
+	virial_calc(ai,&force,&dist_ij);
+	//ai->virial.xx-=force.x*dist_ij.x;
+	//ai->virial.yy-=force.y*dist_ij.y;
+	//ai->virial.zz-=force.z*dist_ij.z;
+	//ai->virial.xy-=force.x*dist_ij.y;
+	//ai->virial.xz-=force.x*dist_ij.z;
+	//ai->virial.yz-=force.y*dist_ij.z;
 
 #ifdef DEBUG
 if(ai==&(moldyn->atom[0])) {
@@ -326,12 +327,13 @@ int tersoff_mult_post_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	v3_add(&(ai->f),&(ai->f),&force);
 
 	/* virial */
-	ai->virial.xx-=force.x*dist_ij->x;
-	ai->virial.yy-=force.y*dist_ij->y;
-	ai->virial.zz-=force.z*dist_ij->z;
-	ai->virial.xy-=force.x*dist_ij->y;
-	ai->virial.xz-=force.x*dist_ij->z;
-	ai->virial.yz-=force.y*dist_ij->z;
+	virial_calc(ai,&force,dist_ij);
+	//ai->virial.xx-=force.x*dist_ij->x;
+	//ai->virial.yy-=force.y*dist_ij->y;
+	//ai->virial.zz-=force.z*dist_ij->z;
+	//ai->virial.xy-=force.x*dist_ij->y;
+	//ai->virial.xz-=force.x*dist_ij->z;
+	//ai->virial.yz-=force.y*dist_ij->z;
 
 #ifdef DEBUG
 if(ai==&(moldyn->atom[0])) {
@@ -380,12 +382,13 @@ if(ai==&(moldyn->atom[0])) {
 
 	/* virial - plus sign, as dist_ij = - dist_ji - (really??) */
 // TEST ... with a minus instead
-	ai->virial.xx-=force.x*dist_ij->x;
-	ai->virial.yy-=force.y*dist_ij->y;
-	ai->virial.zz-=force.z*dist_ij->z;
-	ai->virial.xy-=force.x*dist_ij->y;
-	ai->virial.xz-=force.x*dist_ij->z;
-	ai->virial.yz-=force.y*dist_ij->z;
+	virial_calc(ai,&force,dist_ij);
+	//ai->virial.xx-=force.x*dist_ij->x;
+	//ai->virial.yy-=force.y*dist_ij->y;
+	//ai->virial.zz-=force.z*dist_ij->z;
+	//ai->virial.xy-=force.x*dist_ij->y;
+	//ai->virial.xz-=force.x*dist_ij->z;
+	//ai->virial.yz-=force.y*dist_ij->z;
 
 #ifdef DEBUG
 if(ai==&(moldyn->atom[0])) {