From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Mon, 18 Feb 2008 18:43:06 +0000 (+0100)
Subject: finished diffusion code
X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=commitdiff_plain;h=4e976ed83379d7cadc696012313abf3a31ea160f

finished diffusion code
---

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;
 }
diff --git a/moldyn.h b/moldyn.h
index 5a10197..3867fc0 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -491,6 +491,7 @@ int moldyn_load(t_moldyn *moldyn);
 int get_line(int fd,char *line,int max);
 
 int pair_correlation_init(t_moldyn *moldyn,double dr);
+int calculate_diffusion_coefficient(t_moldyn *moldyn,double *dc);
 int calculate_pair_correlation(t_moldyn *moldyn,double dr,void *ptr);
 
 int visual_init(t_moldyn *moldyn,char *filebase);