memset(&moldyn,0,sizeof(t_moldyn));
+ printf("[pair corr calc] reading save file ...\n");
ret=moldyn_read_save_file(&moldyn,argv[1]);
if(ret) {
printf("[pair corr calc] exit!\n");
//moldyn.cutoff_square*=4;
dr=atof(argv[2]);
- slots=moldyn.cutoff/dr;
+ slots=2.0*moldyn.cutoff/dr;
printf("[pair corr calc]\n");
printf(" slots: %d\n",slots);
printf(" cutoff: %f\n",moldyn.cutoff);
free(stat);
+ moldyn_free_save_file(&moldyn);
+
return 0;
}