X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=moldyn.c;h=7496223be1207d14f86ccc8d7010befdb9d8b725;hb=da2d9866e05b1b7a408ecda2b1695e07c30b0533;hp=f2923c3fbc52831fdd38bfa4b70833d431b635e6;hpb=4d1515cac0af6b11df3d34a0bb19ea885676ee73;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;
 }