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// Copyright 2019 Global Phasing Ltd.
//
// A subset of CAD functionality.
#include <gemmi/mtz.hpp>
#include <gemmi/fileutil.hpp> // for file_open
#define GEMMI_PROG mtzmix
#include "options.h"
#include <stdio.h>
using gemmi::Mtz;
namespace {
enum OptionIndex { Force=4, Asu, ToggleEndian };
const option::Descriptor Usage[] = {
{ NoOp, 0, "", "", Arg::None,
"Usage:\n " EXE_NAME " [options] MTZ_IN1[...] MTZ_OUT"
"\nWrite selected columns from one or more MTZ files to a new file."},
CommonUsage[Help],
CommonUsage[Version],
CommonUsage[Verbose],
{ Force, 0, "", "force", Arg::None,
" --force \tDo not check if merged files are compatible." },
{ Asu, 0, "", "asu", Arg::None,
" --asu \tMove reflections into conventional ASU." },
{ 0, 0, 0, 0, 0, 0 }
};
struct InputSpec {
InputSpec(Mtz&& mtz_) : mtz(std::move(mtz_)) {}
Mtz mtz;
};
Mtz merge(const std::vector<InputSpec>& input_list) {
assert(!input_list.empty());
const InputSpec& input0 = input_list[0];
const Mtz& mtz0 = input0.mtz;
std::vector<int> indices0 = mtz0.sorted_row_indices();
Mtz out;
out.data.reserve(mtz0.data.size());
out.spacegroup = mtz0.spacegroup;
out.nreflections = mtz0.nreflections;
out.cell = mtz0.cell;
out.sort_order = {{1, 2, 3, 0, 0}};
out.columns = mtz0.columns;
out.datasets = mtz0.datasets;
out.history = mtz0.history;
//for (int idx : indices0)
// out.data.insert(out.data.end(),
// mtz0.data.begin() + idx * out.ncol,
// mtz0.data.begin() + (idx + 1) * out.ncol);
return out;
}
} // anonymous namespace
int GEMMI_MAIN(int argc, char **argv) {
OptParser p(EXE_NAME);
p.simple_parse(argc, argv, Usage);
if (p.nonOptionsCount() < 2)
p.print_try_help_and_exit("Specify input and output MTZ files.");
bool verbose = p.options[Verbose];
std::vector<InputSpec> input_list;
try {
for (int i = 0; i < p.nonOptionsCount() - 1; ++i) {
const char* path = p.nonOption(i);
if (verbose)
fprintf(stderr, "Reading %s ...\n", path);
input_list.emplace_back();
input_list.back().read_file_gz(path);
if (p.options[Asu]) {
// TODO
}
}
Mtz output(merge(input_list));
const char* out_path = p.nonOption(p.nonOptionsCount() - 1);
output.write_to_file(out_path);
} catch (std::runtime_error& e) {
fprintf(stderr, "ERROR: %s\n", e.what());
return 1;
}
return 0;
}
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