From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Sun, 17 Feb 2008 13:33:15 +0000 (+0100)
Subject: start of diffusion calc function
X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=commitdiff_plain;h=9b3b22db2ac62d0fc45a072749bdb4ad70d10f99

start of diffusion calc function
---

diff --git a/moldyn.c b/moldyn.c
index 80cf572..93c72da 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -2322,6 +2322,42 @@ int pair_correlation_init(t_moldyn *moldyn,double dr) {
 	return 0;
 }
 
+int calculate_diffusion_coefficient(t_moldyn *moldyn,double *dc) {
+
+	int i;
+	t_atom *atom;
+	t_3dvec dist;
+	double d2;
+	int a_cnt;
+	int b_cnt;
+
+	atom=moldyn->atom;
+	dc[0]=0;
+	dc[1]=0;
+	dc[2]=0;
+	a_cnt=0;
+	b_cnt=0;
+
+	for(i=0;i<moldyn->count;i++) {
+
+		v3_sub(&dist,&(atom[i].r),&(atom[i].r_0));
+		check_per_bound(moldyn,&dist);
+		d2=v3_absolute_square(&dist);
+
+		if(atom[i].brand) {
+			b_cnt+=1;
+			dc[1]+=d2;
+		}
+		else {
+			a_cnt+=1;
+		}
+
+		dc[2]+=d2;
+	}	
+		
+	return 0;
+}
+
 int calculate_pair_correlation(t_moldyn *moldyn,double dr,void *ptr) {
 
 	int slots;