//#include <fcntl.h>
#include "moldyn.h"
+#include "potentials/albe.h"
int usage(char *prog) {
t_moldyn moldyn;
int ret;
- double quality;
+ double quality[2];
if(argc!=2) {
usage(argv[0]);
return ret;
}
- bond_analyze(&moldyn,&quality);
+ /* potential setting */
+ set_potential(&moldyn,MOLDYN_POTENTIAL_AM);
+ albe_mult_set_params(&moldyn,SI,C);
- printf("[bond analyze] quality = %f\n",quality);
+ /* link cell init */
+ link_cell_init(&moldyn,VERBOSE);
+
+ /* analyzing ... */
+ bond_analyze(&moldyn,quality);
+
+ printf("[bond analyze] t: %f | quality = %f | %f | %d\n",
+ moldyn.time,quality[0],quality[1],moldyn.count);
moldyn_free_save_file(&moldyn);