From 23e4d4cb6b8cec2f4220c8da31c28e4d0ad145df Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Wed, 5 Jul 2023 10:25:20 +0200
Subject: [PATCH] test charges with fault_tolerant
---
modules/io/tests/test_io_pdb.cc | 24 +++++++++++++-----------
1 file changed, 13 insertions(+), 11 deletions(-)
diff --git a/modules/io/tests/test_io_pdb.cc b/modules/io/tests/test_io_pdb.cc
index 0c479a3ca..ce507a6fe 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();
--
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