mmtbx::masks Namespace Reference

Masks for bulk solvent modelling. More...

Classes
class	around_atoms
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.

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Detailed Description

Masks for bulk solvent modelling.

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