/// \brief Use the specified DSSP file to check the hbond calculations for the specified PDB file
///
/// \todo Remove the arg_warn_only_on_diff argument if dssp_ignores_valid_residue_1 is resolved
inline void dssp_hbond_calc_test_suite_fixture::use_dssp_file_to_check_hbonds_calcs(const path &arg_dssp_file, ///< The DSSP file to compare against
const path &arg_pdb_file, ///< The PDB file to check
const bool &arg_warn_only_on_diff ///< Whether to only warn on differences
) {
BOOST_REQUIRE( exists( arg_pdb_file ) );
// const auto read_dssp_start_time = high_resolution_clock::now();
const auto dssp_hbonds = parse_dssp_for_calc_testing( arg_dssp_file );
// const auto read_dssp_stop_time = high_resolution_clock::now();
if ( ! dssp_hbonds.empty() ) {
// const auto read_pdb_start_time = high_resolution_clock::now();
const auto parsed_pdb = read_pdb_file( arg_pdb_file );
// const auto read_pdb_stop_time = high_resolution_clock::now();
protein_from_dssp_and_pdb( read_dssp_file( arg_dssp_file ), parsed_pdb, dssp_skip_policy::DONT_SKIP__BREAK_ANGLES );
// const auto calc_start_time = high_resolution_clock::now();
const auto bifur_hbonds = dssp_hbond_calc::calc_bifur_hbonds_of_pdb__recalc_backbone_residues(
parsed_pdb
);
// const auto calc_stop_time = high_resolution_clock::now();
// std::cerr << "Read DSSP : " << durn_to_seconds_string ( read_dssp_stop_time - read_dssp_start_time ) << "\n";
// std::cerr << "Read PDB : " << durn_to_seconds_string ( read_pdb_stop_time - read_pdb_start_time ) << "\n";
// std::cerr << "Calc hbonds : " << durn_to_seconds_string ( calc_stop_time - calc_start_time ) << "\n";
// BOOST_TEST_INFO() isn't present in Boost > 1.58.0
// BOOST_TEST_INFO ( "Checking DSSP file \"" + arg_dssp_file.string() + "\"" );
if ( arg_warn_only_on_diff ) {
BOOST_WARN_EQUAL ( difference_string( dssp_hbonds, bifur_hbonds ), none );
}
else {
BOOST_CHECK_EQUAL( difference_string( dssp_hbonds, bifur_hbonds ), none );
}
}
}
bool operator()(const T& e)
{
BOOST_WARN_EQUAL(e.what(), mMessage); // additional failure info
return e.what() == mMessage;
}
