|
QNANO
|
#include <Lattice.h>
Public Member Functions | |
| void | calc_dist () |
| methods to update lattice vectors and reciprocal lattice vectors after the lattice constants have been specified | |
| void | calc_recip () |
| Vec3d | cartesian_from_lattice_units (const Vec3d &v) const |
| calculate cartesian coordinates in nm from Vec3d in units of lattice vectors | |
| double | get_first_bondlength () const |
| estimate typical bond lengths from first bond length | |
| std::pair< int, int > | find (const Vec3d &D, int type, double tolerance=0.2) const |
| std::pair< int, int > | find_check (const Vec3d &D, int type, double tolerance=0.2) const |
| Single_Lattice_Bond & | get (const Vec3d &D, int type, double tolerance=0.2) |
| void | read (const std::string &filename, const double sx=1., const double sy=1., const double sz=1.) |
| void | print (const std::string &filename) const |
| void | read_from_material_file (const std::string &material, const std::string &alt_dir="") |
| void | read_from_positions_file (const std::string &mat_dir, const std::string &positionsfilename) |
| void | print_info (std::ostream &ofs=std::cout) const |
| Lattice (const std::string &filename) | |
| Lattice (const std::string &filename, const double sx, const double sy, const double sz) | |
 Public Member Functions inherited from List_Class< Lattice_Bonds > | |
| Lattice_Bonds & | operator[] (size_t i) |
| const Lattice_Bonds & | operator[] (size_t i) const |
| size_t | size () const |
| virtual void | resize (size_t i) |
| virtual void | reserve (size_t i) |
| virtual void | push_back (const Lattice_Bonds &value) |
| virtual void | clear () |
| List_Class< Lattice_Bonds > & | operator= (const std::vector< Lattice_Bonds > &Tvec) |
| int | find (Lattice_Bondselement) const |
| int | find_check (Lattice_Bondselement) const |
| void | add_if_new (Lattice_Bondselement) |
| void | add_if_new_check (Lattice_Bondselement) |
Public Attributes | |
| Vec3d | p [3] |
| lattice vectors | |
| Vec3d | recip [3] |
| reciprocal lattice vectors | |
| bool | lattice_vectors_set_up |
| set if proper lattice constants have been specified and (reciprocal) lattice vectors have been set up | |
| Public Attributes inherited from List_Class< Lattice_Bonds > | |
| std::vector< Lattice_Bonds > | list |
Class dealing with the lattice of a material. NOTE: Lattices are specified by lattice files in the resources directory. However, the lattice constants for a given material are specified in the material file or have to be supplied manually
1.8.11
