mmtbx::masks Namespace Reference

Masks for bulk solvent modelling. More...


Classes

class  mask_value
class  atom_mask
 Radial shell flat solvent mask and structure factors. More...

Typedefs

typedef af::shared
< scitbx::double3
coord_array_t
typedef af::shared< double > double_array_t
typedef af::c_interval_grid< 3 > asu_grid_t
typedef af::c_interval_grid< 3 > grid_t
typedef mask_value data_type
typedef af::versa< data_type,
grid_t > 
mask_array_t
typedef af::versa< data_type,
asu_grid_t > 
mask_asu_array_t
typedef std::vector< double > shells_array_t

Functions

void generate_groups (std::set< std::string > &halls, const std::string &group_symbol, int ncb)

Variables

const unsigned char max_n_layers = 10
 Maximum number of mask layers.


Detailed Description

Masks for bulk solvent modelling.

Mask calculations are based on the following paper. Jiang, J.-S. & Brunger, A. T. (1994). J. Mol. Biol. 243, 100-115. "Protein hydration observed by X-ray diffraction. Solvation properties of penicillopepsin and neuraminidase crystal structures."


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