diff --git a/loop/tests/test_mm_system_creator.cc b/loop/tests/test_mm_system_creator.cc index 907136938573fefb1651ec6e91e07e7266d3b0c0..b02651f48ec964ad680fda776d40e02125d595c1 100644 --- a/loop/tests/test_mm_system_creator.cc +++ b/loop/tests/test_mm_system_creator.cc @@ -350,12 +350,9 @@ void CheckLoopMinimize(const AllAtomPositions& all_pos, kill_es, cutoff, true); mm_sim.SetCpuPlatformSupport(false); mm_sim_inaccurate.SetCpuPlatformSupport(false); - // get loop info - const uint loop_length = end_res_idx - start_res_idx + 1; + // get loop res_indices std::vector<uint> res_indices; for (uint i = start_res_idx; i <= end_res_idx; ++i) res_indices.push_back(i); - const uint first_idx = all_pos.GetFirstIndex(start_res_idx); - const uint last_idx = all_pos.GetLastIndex(end_res_idx); // run it for a bit SetupLoop(all_pos, start_res_idx, end_res_idx, mm_sim); ost::mol::mm::SimulationPtr sim = mm_sim.GetSimulation(); @@ -394,18 +391,7 @@ void CheckLoopMinimize(const AllAtomPositions& all_pos, } } } - // TEST - uint num_moves = 0; - for (uint i = 0; i < all_pos.GetNumAtoms(); ++i) { - const Real dist = geom::Distance(all_pos.GetPos(i), new_pos->GetPos(i)); - if (i < first_idx || i > last_idx) { - BOOST_CHECK_EQUAL(dist, Real(0)); - } else if (dist > 0) { - ++num_moves; - } - } - BOOST_CHECK(num_moves > 4*loop_length); - + // repeat with inaccurate one SetupLoop(all_pos, start_res_idx, end_res_idx, mm_sim_inaccurate); sim = mm_sim_inaccurate.GetSimulation(); @@ -547,7 +533,8 @@ void CheckLoopMinimize(const AllAtomPositions& all_pos, } //////////////////////////////////////////////////////////////////////////// - // try loop of length 1 (only sc should move!)//////////////////////////////////////////////////////////////////////////// + // try loop of length 1 (only sc should move!) + //////////////////////////////////////////////////////////////////////////// // find interesting case uint loop_idx = 1; for (; loop_idx < num_residues-1; ++loop_idx) {