leonarski_fandClaude Opus 4.8
5addb4483c
Extend the vendored GEMMI subset (v0.7.5) with the atomic-model, structure-factor,
bulk-solvent and map machinery so the whole thing builds as one static `gemmi`
library instead of a separate target:
- add the model/SF/map sources compiled into `gemmi`:
pdb, resinfo, polyheur, calculate, eig3, ccp4
- add the v0.7.5 headers these pull in (model.hpp, dencalc.hpp, sfcalc.hpp,
solmask.hpp, scaling.hpp, fourier.hpp, grid.hpp, ccp4.hpp, it92.hpp, ...)
plus third_party/pocketfft (FFT), half, tinydir
Only the low-level string/math/symmetry headers were present before; this makes
the vendored copy a complete, self-consistent gemmi that can read a PDB and do
density / structure-factor / map calculations.
Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
31 lines
669 B
C++
31 lines
669 B
C++
// Copyright 2021 Global Phasing Ltd.
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#include "gemmi/ccp4.hpp"
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#include "gemmi/gz.hpp" // for MaybeGzipped
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namespace gemmi {
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Ccp4<float> read_ccp4_map(const std::string& path, bool setup) {
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Ccp4<float> ccp4;
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ccp4.read_ccp4(MaybeGzipped(path));
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if (setup)
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ccp4.setup(NAN);
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return ccp4;
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}
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Ccp4<int8_t> read_ccp4_mask(const std::string& path, bool setup) {
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Ccp4<int8_t> ccp4;
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ccp4.read_ccp4(MaybeGzipped(path));
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if (setup)
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ccp4.setup(-1);
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return ccp4;
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}
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Ccp4Base read_ccp4_header(const std::string& path) {
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Ccp4Base ccp4;
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ccp4.read_ccp4_header_(nullptr, *MaybeGzipped(path).create_stream(), path);
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return ccp4;
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}
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} // namespace gemmi
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