2 * calculation of diffusion coefficient
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("[diffusion calc] reading save file ...\n");
41 ret=moldyn_read_save_file(&moldyn,argv[1]);
43 printf("[diffusion calc] exit!\n");
47 calculate_diffusion_coefficient(&moldyn,dc);
49 dc[0]*=(100*100*SECOND/(METER*METER));
50 dc[1]*=(100*100*SECOND/(METER*METER));
51 dc[2]*=(100*100*SECOND/(METER*METER));
53 printf("diffusion coefficients: %.10f %.10f %.10f [cm^2/s]\n",