X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Flennard_jones.c;h=4ff1b4371eb95dc496a66257c993f88786f25724;hb=20409ee0c545235c9246edde2d3cda5de0ddabde;hp=7d45a177134c13080cb5002ad474117f2450eab7;hpb=caa3bc828974c35df2462fde737c31c0a618ee4e;p=physik%2Fposic.git

diff --git a/potentials/lennard_jones.c b/potentials/lennard_jones.c
index 7d45a17..4ff1b43 100644
--- a/potentials/lennard_jones.c
+++ b/potentials/lennard_jones.c
@@ -16,8 +16,8 @@
 #include <math.h>
 
 #include "../moldyn.h"
-#inlcude "../math/math.h"
-//#include "lennard_jones.h"
+#include "../math/math.h"
+#include "lennard_jones.h"
 
 int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
@@ -25,8 +25,9 @@ int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	t_3dvec force,distance;
 	double d,h1,h2;
 	double eps,sig6,sig12;
+	double energy;
 
-	params=moldyn->pot2b_params;
+	params=moldyn->pot_params;
 	eps=params->epsilon4;
 	sig6=params->sigma6;
 	sig12=params->sigma12;
@@ -35,12 +36,16 @@ int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
 	v3_sub(&distance,&(aj->r),&(ai->r));
 	if(bc) check_per_bound(moldyn,&distance);
-	d=v3_absolute_square(&distance);	/* 1/r^2 */
+	d=v3_absolute_square(&distance);	/* r^2 */
 	if(d<=moldyn->cutoff_square) {
 		d=1.0/d; 			/* 1/r^2 */
 		h2=d*d;				/* 1/r^4 */
+		h2*=d;				/* 1/r^6 */
 		h1=h2*h2;			/* 1/r^12 */
-		moldyn->energy+=(eps*(sig12*h1-sig6*h2)-params->uc);
+		energy=(eps*(sig12*h1-sig6*h2)-params->uc);
+		moldyn->energy+=energy;		/* total energy */
+		ai->e+=0.5*energy;		/* site energy */
+		aj->e+=0.5*energy;
 		h2*=d;				/* 1/r^8 */
 		h1*=d;				/* 1/r^14 */
 		h2*=6*sig6;