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Jungfraujoch/gemmi_gph/json.cpp
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v1.0.0-rc.165 (#75)
* `rugnux --model` adopts the model's space group as a label where the data were merged in its enantiomorph, instead of reindexing the reflections - which swapped I(+) with I(-).
* `rugnux --model` warns, naming the atom, when the anomalous density at the model's atoms comes out inverted, which means the data and the model are in opposite hands.
* `rugnux --model` writes an anomalous difference map (`<prefix>_anom.ccp4`) when the merge kept the Bijvoet split, and names the ten model atoms it peaks highest on as `ANOMALOUS_SITE_01`..`_10`.
* `MEAN_ATOM_DENSITY_SIGMA` is read from the map by cubic rather than linear interpolation and comes out around a tenth higher; it is no longer comparable with the figure earlier versions printed.
* `rugnux --model` reads an mmCIF coordinate file as well as a PDB one, gzipped or not, taking the format from the file's content rather than its name.
* A model `rugnux --model` cannot use is reported as a `WARNING:` line in the results report instead of only in the log.
* The rugnux results report has a `10. MODEL VALIDATION` section when `--model` was given; `REPORT_VERSION` is 4, `WARNINGS` moves to section 11 and no existing key changed.
* The rugnux results report records how the run was invoked, what it cost and what it ran on: `COMMAND_LINE=`, `WALL_TIME=` and `GPU_COUNT=` / `GPU=`.
* rugnux says which GPUs it can see before it starts processing.
* `rugnux --export-unmerged` also writes `<prefix>_unmerged.mtz` on a `--no-merge` run, and is ignored on a run with no output prefix instead of writing a file called `_unmerged.mtz`.
* `/start` asks the writer whether the run can be written before the detector is armed, so a run whose master file already exists, or whose output directory cannot be created, is refused up front with the writer's own message. This needs the TCP image stream or the built-in HDF5 writer; the ZeroMQ stream is unchanged.
* A calibration that fails goes to `Error` carrying the reason instead of `Inactive`, so `/wait_till_done` and `/wait_until_running` report it; a cancelled calibration still goes to `Inactive`.
* `/wait_till_done` answers 500 with the message when a collection ended in an error. A cancelled collection and a collection that only triggered a warning still answer 200.
* A pending start failure is discarded by `/cancel` and `/deactivate`, as it already was by `/start` and `/initialize`.
* `/scan_result` no longer reports the previous run's images after a collection that failed to start, or after `/deactivate`.
* The TCP image stream protocol version is 4. `jfjoch_writer` and `jfjoch_broker` have to be of the same release, as before.

Reviewed-on: #75
2026-08-27 22:16:54 +02:00

133 lines
5.1 KiB
C++

// Copyright Global Phasing Ltd.
#include <gemmi/json.hpp>
#include <utility> // for move
#define SAJSON_UNSORTED_OBJECT_KEYS
#define SAJSON_NUMBERS_AS_STRINGS
// Upstream GEMMI keeps sajson at the root of its repository, outside the include tree; this
// vendored subset has only the include tree, so it sits beside GEMMI's other bundled third-party
// headers instead. The only change to this file.
// https://github.com/project-gemmi/gemmi/blob/v0.7.5/src/json.cpp
#include "gemmi/third_party/sajson.h"
namespace gemmi {
namespace cif {
using std::size_t;
static std::string json_type_as_string(sajson::type t) {
switch (t) {
case sajson::TYPE_INTEGER: return "<integer>";
case sajson::TYPE_DOUBLE: return "<double>";
case sajson::TYPE_NULL: return "<null>";
case sajson::TYPE_FALSE: return "<false>";
case sajson::TYPE_TRUE: return "<true>";
case sajson::TYPE_STRING: return "<string>";
case sajson::TYPE_ARRAY: return "<array>";
case sajson::TYPE_OBJECT: return "<object>";
default: return "<unknown type>";
}
}
static std::string as_cif_value(const sajson::value& val) {
switch (val.get_type()) {
case sajson::TYPE_DOUBLE:
return val.as_string();
case sajson::TYPE_NULL:
return "?";
// mmJSON files from PDBj (this format has no spec) have special support
// for boolean YES|NO, which is used only in category _em_specimen.
// IMO it's a bad idea, but we must handle it if we want to read mmJSON.
case sajson::TYPE_FALSE:
return "NO"; // "." in CIF-JSON
case sajson::TYPE_TRUE:
return "YES";
case sajson::TYPE_STRING:
return quote(val.as_string());
// Another undocumented feature of mmJSON: arrays as values.
// It seems that obscure types int-range and float-range are converted to
// 2-element arrays. But not only. link_entity_pdbjplus.db_accession has
// arrays with strings.
case sajson::TYPE_ARRAY: {
std::string s;
for (size_t i = 0; i < val.get_length(); ++i) {
if (i != 0)
s += ' ';
s += val.get_array_element(0).as_string();
}
return quote(s);
}
default:
fail("Unexpected ", json_type_as_string(val.get_type()), " as value in JSON.");
return "";
}
}
static void fill_document_from_sajson(Document& d, const sajson::document& s) {
// assuming mmJSON here, we'll add handling of CIF-JSON later on
sajson::value root = s.get_root();
if (root.get_type() != sajson::TYPE_OBJECT)
fail("not mmJSON - the root is not of type object");
for (size_t block_index = 0; block_index < root.get_length(); ++block_index) {
std::string block_name = root.get_object_key(block_index).as_string();
if (!starts_with(block_name, "data_"))
fail("not mmJSON - top level key should start with data_\n"
"(if you use gemmi-cif2json to write JSON, use -m for mmJSON)");
d.blocks.emplace_back(block_name.substr(5));
std::vector<Item>& items = d.blocks[block_index].items;
sajson::value top = root.get_object_value(block_index);
if (top.get_type() != sajson::TYPE_OBJECT)
fail("");
for (size_t i = 0; i != top.get_length(); ++i) {
std::string category_name = "_" + top.get_object_key(i).as_string() + ".";
sajson::value category = top.get_object_value(i);
if (category.get_type() != sajson::TYPE_OBJECT ||
category.get_length() == 0 ||
category.get_object_value(0).get_type() != sajson::TYPE_ARRAY)
fail("");
size_t cif_cols = category.get_length();
size_t cif_rows = category.get_object_value(0).get_length();
if (cif_rows > 1) {
items.emplace_back(LoopArg{});
Loop& loop = items.back().loop;
loop.tags.reserve(cif_cols);
loop.values.resize(cif_cols * cif_rows);
}
for (size_t j = 0; j != cif_cols; ++j) {
std::string tag = category_name + category.get_object_key(j).as_string();
sajson::value arr = category.get_object_value(j);
if (arr.get_type() != sajson::TYPE_ARRAY)
fail("Expected array, got " + json_type_as_string(arr.get_type()));
if (arr.get_length() != cif_rows)
fail("Expected array of length ", std::to_string(cif_rows), " not ",
std::to_string(arr.get_length()));
if (cif_rows == 1) {
items.emplace_back(tag, as_cif_value(arr.get_array_element(0)));
} else if (cif_rows != 0) {
Loop& loop = items.back().loop;
loop.tags.emplace_back(std::move(tag));
for (size_t k = 0; k != cif_rows; ++k)
loop.values[j + k*cif_cols] = as_cif_value(arr.get_array_element(k));
}
}
}
}
}
Document read_mmjson_insitu(char* buffer, size_t size, const std::string& name) {
Document doc;
sajson::document json = sajson::parse(sajson::dynamic_allocation(),
sajson::mutable_string_view(size, buffer));
if (!json.is_valid())
fail(name + ":", std::to_string(json.get_error_line()), " error: ",
json.get_error_message_as_string());
fill_document_from_sajson(doc, json);
doc.source = name;
return doc;
}
} // namespace cif
} // namespace gemmi