solmask.hpp File Reference

Flat bulk solvent mask. With helper tools that modify data on grid. More...

#include "grid.hpp"
#include "floodfill.hpp"
#include "model.hpp"

Go to the source code of this file.

Classes
struct	gemmi::SolventMasker
struct	gemmi::NodeInfo

Namespaces
namespace	gemmi

Enumerations
enum class	gemmi::AtomicRadiiSet { gemmi::VanDerWaals , gemmi::Cctbx , gemmi::Refmac , gemmi::Constant }

Functions
float	gemmi::cctbx_vdw_radius (El el)
float	gemmi::refmac_radius_for_bulk_solvent (El el)
template<typename T >
void	gemmi::mask_points_in_radius (Grid< T > &mask, const Model &model, AtomicRadiiSet atomic_radii_set, double r_probe, T value, bool ignore_hydrogen, bool ignore_zero_occupancy_atoms)
template<typename T >
void	gemmi::mask_points_in_constant_radius (Grid< T > &mask, const Model &model, double radius, T value, bool ignore_hydrogen, bool ignore_zero_occupancy_atoms)
std::string	gemmi::distinct_altlocs (const Model &model)
void	gemmi::mask_points_using_occupancy (Grid< float > &mask, const Model &model, AtomicRadiiSet atomic_radii_set, double r_probe, bool ignore_hydrogen, bool ignore_zero_occupancy_atoms)
	mask all grid points within a varying radius around model atoms
template<typename T >
void	gemmi::set_margin_around (Grid< T > &mask, double r, T value, T margin_value)
	All points close to a grid point which is currently set below a value are changed.
void	gemmi::mask_with_node_info (Grid< NodeInfo > &mask, const Model &model, double radius)
	Populate NodeInfo grid for nodes near the model.
void	gemmi::unmask_symmetry_mates (Grid< NodeInfo > &mask)
	Skip nodes that are closer to a symmetry mate of the model than to the original model.
template<typename T >
void	gemmi::interpolate_grid_around_model (Grid< T > &dest, const Grid< T > &src, const Transform &tr, const Model &dest_model, double radius, int order=1)
template<typename T >
void	gemmi::add_soft_edge_to_mask (Grid< T > &grid, double width)

Detailed Description

Flat bulk solvent mask. With helper tools that modify data on grid.

Definition in file solmask.hpp.