mrcdensitymapheader.h File Reference

#include <cstddef>
#include <cstdint>
#include <array>
#include <vector>
#include "gromacs/math/coordinatetransformation.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdspan/extensions.h"

Include dependency graph for mrcdensitymapheader.h:

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Description

Implement mrc/ccp4-file metadata.

Author

Christian Blau cblau.nosp@m.@gwd.nosp@m.g.de

Classes
struct	gmx::MrcDataStatistics
	Statistics about mrc data arrays. More...
struct	gmx::MrcDensitySkewData
	Skew matrix and translation. As named in "EMDB Map Distribution Format Description Version 1.01 (c) emdatabank.org 2014". More...
struct	gmx::CrystallographicLabels
	Crystallographic labels for mrc data. More...
struct	gmx::MrcDensityMapHeader
	A container for the data in mrc density map file formats. More...

Enumerations
enum	gmx::SpaceGroup : int32_t { gmx::SpaceGroup::P1 = 1 }
	Space group in three dimensions. More...
enum	gmx::MrcDataMode : int32_t {   gmx::MrcDataMode::uInt8 = 0, gmx::MrcDataMode::int16 = 1, gmx::MrcDataMode::float32 = 2, gmx::MrcDataMode::complexInt32 = 3,   gmx::MrcDataMode::complexFloat64 = 4 }
	The type of density data stored in an mrc file. As named in "EMDB Map Distribution Format Description Version 1.01 (c) emdatabank.org 2014" Modes 0-4 are defined by the standard. NOTE only mode 2 is currently implemented and used. More...

Functions
size_t	gmx::numberOfExpectedDataItems (const MrcDensityMapHeader &header)
	Return the number of density data items that are expected to follow this header. More...
TranslateAndScale	gmx::getCoordinateTransformationToLattice (const MrcDensityMapHeader &header)
	Extract the transformation into lattice coordinates. More...
dynamicExtents3D	gmx::getDynamicExtents3D (const MrcDensityMapHeader &header)
	Extract the extents of the density data. More...
bool	gmx::mrcHeaderIsSane (const MrcDensityMapHeader &header)
	Checks if the values in the header are sane. More...