2 * bonding analyzation code
4 * author: frank.zirkelbach@physik.uni-augsburg.de
13 //#include <sys/types.h>
14 //#include <sys/stat.h>
18 #include "potentials/albe.h"
20 int usage(char *prog) {
23 printf(" %s <save file>\n\n",prog);
28 int main(int argc,char **argv) {
39 memset(&moldyn,0,sizeof(t_moldyn));
41 printf("[bond analyze] reading save file ...\n");
42 ret=moldyn_read_save_file(&moldyn,argv[1]);
44 printf("[bond analyze] exit!\n");
48 /* potential setting */
49 set_potential(&moldyn,MOLDYN_POTENTIAL_AM);
50 albe_mult_set_params(&moldyn,SI,C);
53 link_cell_init(&moldyn,VERBOSE);
56 bond_analyze(&moldyn,quality);
58 printf("[bond analyze] quality = %f | %f\n",quality[0],quality[1]);
60 moldyn_free_save_file(&moldyn);