shelxfile.h File Reference

#include <ankerl/unordered_dense.h>
#include <fstream>
#include <occ/core/linear_algebra.h>
#include <optional>
#include <ostream>
#include <string>
#include <vector>

Include dependency graph for shelxfile.h:

Classes
class	occ::io::ShelxFile
	Unified reader/writer for SHELX .res/.ins crystallographic files. More...

Namespaces
namespace	occ
namespace	occ::crystal
	functionality related to periodic crystal structures, space groups, symmetry operations
namespace	occ::io
	file input and output module including reading wavefunction files