Gromacs
2024.4
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#include <array>
#include <vector>
#include "gromacs/math/coordinatetransformation.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdspan/extensions.h"
Implement mrc/ccp4-file metadata.
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... | |