X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.c;h=7496223be1207d14f86ccc8d7010befdb9d8b725;hb=4e976ed83379d7cadc696012313abf3a31ea160f;hp=f2923c3fbc52831fdd38bfa4b70833d431b635e6;hpb=30fafe0cb366808315649bd07bfaa7133ca0ecd2;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index f2923c3..7496223 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -2350,10 +2350,15 @@ int calculate_diffusion_coefficient(t_moldyn *moldyn,double *dc) {
 		}
 		else {
 			a_cnt+=1;
+			dc[0]+=d2;
 		}
 
 		dc[2]+=d2;
-	}	
+	}
+
+	dc[0]*=(1.0/(6.0*moldyn->time*a_cnt));
+	dc[1]*=(1.0/(6.0*moldyn->time*b_cnt));
+	dc[2]*=(1.0/(6.0*moldyn->time*moldyn->count));
 		
 	return 0;
 }