2 * calculation of mean square displacement
4 * author: frank.zirkelbach@physik.uni-augsburg.de
13 #include <sys/types.h>
19 int usage(char *prog) {
22 printf(" %s <save file>\n\n",prog);
27 int main(int argc,char **argv) {
38 memset(&moldyn,0,sizeof(t_moldyn));
40 printf("[msd calc] reading save file ...\n");
41 ret=moldyn_read_save_file(&moldyn,argv[1]);
43 printf("[msd calc] exit!\n");
47 calculate_msd(&moldyn,msd);
49 printf("MSD - %f ps: %.10f %.10f %.10f\n",moldyn.time,
50 msd[0],msd[1],msd[2]);