X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=msd_calc.c;fp=msd_calc.c;h=80388d8506703e2051ae98f9be003d4b398b737c;hp=0000000000000000000000000000000000000000;hb=6e6d7126ea9a845f11637d8e1b8eb2b570ac4dc9;hpb=97dc63eb6a519b8e1f4fbfaa9760dd94539436b0

diff --git a/msd_calc.c b/msd_calc.c
new file mode 100644
index 0000000..80388d8
--- /dev/null
+++ b/msd_calc.c
@@ -0,0 +1,54 @@
+/*
+ * calculation of mean square displacement
+ *
+ * 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 msd[3];
+
+	if(argc!=2) {
+		usage(argv[0]);
+		return -1;
+	}
+
+	memset(&moldyn,0,sizeof(t_moldyn));
+
+	printf("[msd calc] reading save file ...\n");
+	ret=moldyn_read_save_file(&moldyn,argv[1]);
+	if(ret) {
+		printf("[msd calc] exit!\n");
+		return ret;
+	}
+
+	calculate_msd(&moldyn,msd);
+	
+	printf("MSD - %f ps: %.10f %.10f %.10f\n",moldyn.time,
+	       msd[0],msd[1],msd[2]);
+
+	return 0;
+}
+