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mrcdensitymapheader.h File Reference
#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:

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...