X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=diffusion_calc.c;fp=diffusion_calc.c;h=576064aec5667ac705577179fd34307329a20e95;hb=30fafe0cb366808315649bd07bfaa7133ca0ecd2;hp=0000000000000000000000000000000000000000;hpb=c9a72c380c3677f3aeb044f7dde7fc56009622d3;p=physik%2Fposic.git

diff --git a/diffusion_calc.c b/diffusion_calc.c
new file mode 100644
index 0000000..576064a
--- /dev/null
+++ b/diffusion_calc.c
@@ -0,0 +1,58 @@
+/*
+ * calculation of diffusion coefficient
+ *
+ * author: frank.zirkelbach@physik.uni-augsburg.de
+ *
+ */
+
+#define _GNU_SOURCE
+#include <stdio.h>
+#include <stdlib.h>
+#include <unistd.h>
+#include <string.h>
+#include <sys/types.h>
+#include <sys/stat.h>
+#include <fcntl.h>
+
+#include "moldyn.h"
+
+int usage(char *prog) {
+
+	printf("\nusage:\n");
+	printf("  %s <save file>\n\n",prog);
+
+	return -1;
+}
+
+int main(int argc,char **argv) {
+
+	t_moldyn moldyn;
+	int ret;
+	double dc[3];
+
+	if(argc!=2) {
+		usage(argv[0]);
+		return -1;
+	}
+
+	memset(&moldyn,0,sizeof(t_moldyn));
+
+	printf("[diffusion calc] reading save file ...\n");
+	ret=moldyn_read_save_file(&moldyn,argv[1]);
+	if(ret) {
+		printf("[diffusion calc] exit!\n");
+		return ret;
+	}
+
+	calculate_diffusion_coefficient(&moldyn,dc);
+	
+	dc[0]*=(100*100*SECOND/(METER*METER));
+	dc[1]*=(100*100*SECOND/(METER*METER));
+	dc[2]*=(100*100*SECOND/(METER*METER));
+
+	printf("diffusion coefficients: %.10f %.10f %.10f [cm^2/s]\n",
+	       dc[0],dc[1],dc[2]);
+
+	return 0;
+}
+