finished diffusion code

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index f2923c3..7496223 100644 (file)
--- 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;
 }