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v1.0.0-rc.91

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leonarski_f
2025-10-20 20:43:44 +02:00
parent 6524365ffa
commit 061152279c
260 changed files with 4856 additions and 1063 deletions
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frame_serialize/CBORStream2Deserializer.cpp
+57 -2
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@@ -461,6 +461,8 @@ namespace {
r.sigma = GetCBORFloat(map_value);
else if (key == "image")
r.image_number = GetCBORFloat(map_value);
else if (key == "rp")
r.dist_ewald = GetCBORFloat(map_value);
else
cbor_value_advance(&map_value);
}
@@ -478,6 +480,59 @@ namespace {
cborErr(cbor_value_leave_container(&value, &array_value));
}
LatticeMessage GetCBORLatticeMessage(CborValue &value) {
LatticeMessage lm{};
lm.centering = 'P';
lm.niggli_class = 0;
lm.crystal_system = gemmi::CrystalSystem::Triclinic;
CborValue map_value;
cborErr(cbor_value_enter_container(&value, &map_value));
while (!cbor_value_at_end(&map_value)) {
auto key = GetCBORString(map_value);
if (key == "centering") {
auto s = GetCBORString(map_value);
char c = s.empty() ? 'P' : s[0];
switch (c) {
case 'P':
case 'A':
case 'B':
case 'C':
case 'I':
case 'F':
case 'R':
lm.centering = c;
break;
default:
break;
}
} else if (key == "niggli_class") {
lm.niggli_class = GetCBORInt(map_value);
} else if (key == "system") {
auto sys = GetCBORString(map_value);
// map known strings to enum
if (sys == "triclinic") lm.crystal_system = gemmi::CrystalSystem::Triclinic;
else if (sys == "monoclinic") lm.crystal_system = gemmi::CrystalSystem::Monoclinic;
else if (sys == "orthorhombic") lm.crystal_system = gemmi::CrystalSystem::Orthorhombic;
else if (sys == "tetragonal") lm.crystal_system = gemmi::CrystalSystem::Tetragonal;
else if (sys == "trigonal") lm.crystal_system = gemmi::CrystalSystem::Trigonal;
else if (sys == "hexagonal") lm.crystal_system = gemmi::CrystalSystem::Hexagonal;
else if (sys == "cubic") lm.crystal_system = gemmi::CrystalSystem::Cubic;
else {
// unknown string, keep default
}
} else if (key == "primitive_lattice") {
std::vector<float> tmp;
GetCBORFloatArray(map_value, tmp);
lm.primitive = CrystalLattice(tmp);
} else {
cbor_value_advance(&map_value);
}
}
cborErr(cbor_value_leave_container(&value, &map_value));
return lm;
}
XrayFluorescenceSpectrum GetCBORFluorescenceSpectrum(CborValue &value) {
std::vector<float> data, energy;
CborValue map_value;
@@ -624,6 +679,8 @@ namespace {
message.b_factor = GetCBORFloat(value);
else if (key == "indexing_unit_cell")
message.indexing_unit_cell = ProcessUnitCellElement(value);
else if (key == "lattice_type")
message.lattice_type = GetCBORLatticeMessage(value);
else if (key == "jf_info")
message.jf_info = GetCBORUInt(value) & UINT32_MAX;
else if (key == "receiver_aq_dev_delay")
@@ -972,8 +1029,6 @@ namespace {
if (j.contains("geom_refinement_algorithm")) {
if (j["geom_refinement_algorithm"] == "beam_center")
message.geom_refinement_algorithm = GeomRefinementAlgorithmEnum::BeamCenter;
else if (j["geom_refinement_algorithm"] == "beam_center_tetragonal")
message.geom_refinement_algorithm = GeomRefinementAlgorithmEnum::BeamCenterSymmetry;
else
message.geom_refinement_algorithm = GeomRefinementAlgorithmEnum::None;
}