42 std::vector<atom_t> load_xyz(std::string filename);
45 void save_xyz(
const std::vector<atom_t> & at,
const std::string & comment,
const std::string & fname,
bool append=
false);
48 void print_xyz(
const std::vector<atom_t> & at);
A structure for reading in atoms.
Definition: xyzutils.h:26
std::string el
Type of atom.
Definition: xyzutils.h:28
int Q
Charge.
Definition: xyzutils.h:38
double z
z coordinate
Definition: xyzutils.h:36
size_t num
Atom number.
Definition: xyzutils.h:30
double x
x coordinate;
Definition: xyzutils.h:32
double y
y coordinate
Definition: xyzutils.h:34