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#include <doctest/doctest.h>
#include <algorithm>
#include <gemmi/cif.hpp>
namespace cif = gemmi::cif;
template<typename T> void check_with_two_elements(T duo) {
typename T::const_iterator it;
it = duo.begin();
CHECK_EQ(it++, duo.begin());
CHECK_EQ(++it, duo.end());
CHECK_EQ(it--, duo.end());
CHECK_EQ(--it, duo.begin());
typename T::const_iterator cit;
const T& cduo = duo;
cit = cduo.end();
cit = it;
CHECK_EQ(cit == it, true);
CHECK_EQ(cit != it, false);
std::string first = duo[0];
std::string second = duo[1];
std::string rev[2];
std::reverse_copy(duo.begin(), duo.end(), rev);
CHECK_EQ(rev[0], second);
CHECK_EQ(rev[1], first);
std::reverse(duo.begin(), duo.end());
CHECK_EQ(duo[0], second);
CHECK_EQ(duo[1], first);
std::fill(duo.begin(), duo.end(), "filler");
CHECK_EQ(std::count(duo.begin(), duo.end(), "filler"), 2);
}
TEST_CASE("cif::Column iterators") {
cif::Document doc = cif::read_string("data_1"
" loop_ _a _b _c _d a1 b1 c1 d1 a2 b2 c2 d2"
" _pair 1");
cif::Block& block = doc.blocks[0];
{
cif::Column col_c = block.find_loop("_c");
CHECK_EQ(col_c.length(), 2);
CHECK_EQ(col_c.at(0), "c1");
CHECK_EQ(col_c.at(1), "c2");
CHECK_EQ(std::count(col_c.begin(), col_c.end(), "c2"), 1);
check_with_two_elements(col_c);
}
{
cif::Table tab = block.find({"_b", "_d"});
CHECK_EQ(tab.length(), 2);
CHECK_EQ(tab.width(), 2);
CHECK_EQ(tab.at(0).at(0), "b1");
CHECK_EQ(tab.at(1).at(1), "d2");
CHECK_EQ(tab.at(1).at(0), "b2");
CHECK_EQ(tab.column(0).at(1), "b2");
CHECK_EQ(tab.find_column("_d").at(0), "d1");
cif::Table::Row row = tab.at(1);
CHECK_EQ(row.at(0), "b2");
CHECK_EQ(row.at(1), "d2");
CHECK_EQ(std::count(row.begin(), row.end(), "d2"), 1);
check_with_two_elements(row);
}
{
cif::Column col_a = block.find({"_a"}).column(0);
CHECK_EQ(col_a.at(0), "a1");
CHECK_EQ(col_a.at(1), "a2");
check_with_two_elements(col_a);
}
}
TEST_CASE("cif::Block::init_loop") {
cif::Document doc = cif::read_string("data_1 _m.a 1 _m.b 2 _m.c 3 "
"loop_ _p.u _p.v _p.w 5 6 7");
cif::Block& block = doc.blocks[0];
block.init_loop("_x.", {"one", "two"}).add_row({"1", "2"});
CHECK_EQ(block.find_loop("_x.one").at(0), "1");
block.init_loop("_m.", {"b"}).add_row({"10"});
block.find({"_m.b"}).erase();
CHECK_EQ(block.find_values("_m.b").item(), nullptr);
CHECK_EQ(*block.find_value("_m.a"), "1");
block.init_mmcif_loop("_m.", {"c"}).add_row({"20"});
CHECK_EQ(block.find_value("_m.a"), nullptr);
block.init_loop("_p.", {"x"}).add_row({"10"});
CHECK_EQ(block.find_values("_p.x").at(0), "10");
CHECK_EQ(block.find_values("_p.u").at(0), "5");
block.set_pair("_p.v", "30");
CHECK_EQ(block.find_values("_p.u").item(), nullptr);
CHECK_EQ(block.find_values("_p.v").at(0), "30");
}
#define GEMMI_WRITE_IMPLEMENTATION
#include <gemmi/merge.hpp>
#include <gemmi/mtz2cif.hpp>
TEST_CASE("aniso_b_tensor_eigen") {
std::string line = "(0.486, 17.6, 0.981, 3.004, -0.689, -1.99)";
std::array<double,6> bval{0.486, 17.6, 0.981, 3.004, -0.689, -1.99};
gemmi::SMat33<double> b1, b2;
bool ok = gemmi::parse_voigt_notation(line.c_str(), line.c_str() + line.size(), b1);
CHECK(ok);
CHECK_EQ(b1.elements_voigt(), bval);
std::ostringstream os;
os << "data_a\n";
char buf[256];
gemmi::MtzToCif mtz2cif;
mtz2cif.write_staraniso_b_in_mmcif(b1, buf, os);
cif::Document doc = cif::read_string(os.str());
ok = gemmi::read_staraniso_b_from_mmcif(doc.blocks[0], b2);
CHECK(ok);
auto b2_elem = b2.elements_voigt();
for (int i = 0; i < 6; ++i)
CHECK(std::fabs(bval[i] - b2_elem[i]) < 1e-3);
}
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