added diffusion code

[physik/posic.git] / diffusion_calc.c

diff --git a/diffusion_calc.c b/diffusion_calc.c
new file mode 100644 (file)
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;
+}
+