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Add some more tests for I/O

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This commit is contained in:
Maarten L. Hekkelman
2026-03-17 13:17:02 +01:00
parent 03e5a05238
commit eabcf437cd
1 changed files with 72 additions and 0 deletions
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72
test/unit-v2-test.cpp
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@@ -25,6 +25,7 @@
*/
#include "cif++/category.hpp"
#include "cif++/model.hpp"
#include "cif++/row.hpp"
#include "test-main.hpp"
@@ -32,6 +33,7 @@
#include <catch2/catch_test_macros.hpp>
#include <cif++/cif++.hpp>
#include <exception>
#include <ostream>
#include <sstream>
#include <stdexcept>
@@ -3585,3 +3587,73 @@ _test.v1
}
TEST_CASE("io-test-3")
{
auto data = R"(data_test
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_atom_id
_atom_site.auth_comp_id
_atom_site.auth_seq_id
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
HETATM 1 O O . HOH A 1 . ? 10.518 -1.781 0 1 37.22 ? O HOH 1 D 1
)"_cf;
auto &db = data.front();
db.load_dictionary("mmcif_pdbx.dic");
auto row = db["atom_site"].front();
const auto &[x, y, z, id, label_asym_id, auth_asym_id, auth_seq_id] = row.get<float, float, float, std::string, std::string, std::string, int>("cartn_x", "cartn_y", "cartn_z", "id", "label_asym_id", "auth_asym_id", "auth_seq_id");
cif::mm::structure s(data);
s.create_water(row);
std::ostringstream os;
os << db["atom_site"];
CHECK(os.str() == R"(loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_atom_id
_atom_site.auth_comp_id
_atom_site.auth_seq_id
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
HETATM 1 O O . HOH A 1 . ? 10.518 -1.781 0 1 37.22 ? O HOH 1 D 1
HETATM 2 O O . HOH A 1 . ? 10.518 -1.781 0 1 37.22 ? O HOH 2 D 1
#
)");
}