| calculate_mo(DrawMolecule *mol, int density) | Orbital | |
| check_plane(int w, float threshold, int minstepsize, int &stepsize) | Orbital | |
| evaluate_grid_point(float grid_x, float grid_y, float grid_z) | Orbital | |
| find_optimal_grid(float threshold, int minstepsize, int maxstepsize) | Orbital | |
| flops_per_gridpoint() | Orbital | |
| get_grid_axes(float xaxis[3], float yaxis[3], float zaxis[3]) | Orbital | [inline] |
| get_grid_data() | Orbital | [inline] |
| get_gridsize() | Orbital | [inline] |
| get_numvoxels() | Orbital | [inline] |
| get_origin() | Orbital | [inline] |
| get_resolution() | Orbital | [inline] |
| max_primitives(void) | Orbital | |
| max_shell_type(void) | Orbital | |
| max_wave_f_count(void) | Orbital | |
| normalize_wavefunction(const float *wfn) | Orbital | |
| num_types(void) | Orbital | [inline] |
| Orbital(const float *atompos, const float *wave_function, const float *basis, const basis_atom_t *bset, const int *types, const int *atom_sort, const int *atom_basis, const float **norm_factors, const int *num_shells_per_atom, const int *num_prim_per_shell, const int *orbital_symmetry, int numatoms, int numtypes, int num_wave_f, int num_basis_funcs, int orbid) | Orbital | |
| print_wavefunction() | Orbital | |
| set_grid(float newori[3], float newdim[3], float voxelsize) | Orbital | |
| set_grid_to_bbox(const float *pos, float padding, float resolution) | Orbital | |
| set_resolution(float voxelsize) | Orbital | |
| total_shells() | Orbital | [inline] |
| ~Orbital(void) | Orbital |
1.2.14 written by Dimitri van Heesch,
© 1997-2002