diff --git a/modules/io/tests/test_io_pdb.cc b/modules/io/tests/test_io_pdb.cc index 0c479a3ca0afc72e4d4fce4ab9877332c1c6e45c..ce507a6fed70668fe2eeaa1de486264bb1ff9aa8 100644 --- a/modules/io/tests/test_io_pdb.cc +++ b/modules/io/tests/test_io_pdb.cc @@ -1154,17 +1154,19 @@ BOOST_AUTO_TEST_CASE(faulty_charges) PDBReader reader(fname, IOProfile()); mol::EntityHandle ent=mol::CreateEntity(); BOOST_CHECK_THROW(reader.Import(ent), IOException); -// IOProfile profile; -// profile.fault_tolerant=true; -// PDBReader reader2(fname, profile); -// reader2.Import(ent); -// -// BOOST_CHECK(ent.FindAtom("A", 68, "N").GetCharge() == 1.0); -// BOOST_CHECK(ent.FindAtom("A", 68, "CA").GetCharge() == 0); -// BOOST_CHECK(ent.FindAtom("A", 68, "CB").GetCharge() == 0); -// BOOST_CHECK(ent.FindAtom("A", 68, "CG1").GetCharge() == 0); -// BOOST_CHECK(ent.FindAtom("A", 68, "CG2").GetCharge() == 4); -// BOOST_CHECK(ent.FindAtom("A", 68, "O").GetCharge() == -1); + + ent=mol::CreateEntity(); // Clean entity + IOProfile profile; + profile.fault_tolerant=true; + PDBReader reader2(fname, profile); + reader2.Import(ent); + + BOOST_CHECK(ent.FindAtom("A", 68, "N").GetCharge() == 1.0); + BOOST_CHECK(ent.FindAtom("A", 68, "CA").GetCharge() == 0); + BOOST_CHECK(ent.FindAtom("A", 68, "CB").GetCharge() == 0); + BOOST_CHECK(ent.FindAtom("A", 68, "CG1").GetCharge() == 0); + BOOST_CHECK(ent.FindAtom("A", 68, "CG2").GetCharge() == 4); + BOOST_CHECK(ent.FindAtom("A", 68, "O").GetCharge() == -1); } BOOST_AUTO_TEST_SUITE_END();