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remove misleading warning and stale code
1 parent a0c1d5e commit e586db5

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Lines changed: 1 addition & 4 deletions

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src/lib/vina.cpp

Lines changed: 1 addition & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -936,8 +936,6 @@ void Vina::global_search(const int exhaustiveness, const int n_poses, const doub
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break;
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}
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poses[i].coords = m_model.get_heavy_atom_movable_coords();
939-
//if (!m_non_cache.within(m_model))
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// poses[i].e = max_fl;
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m_non_cache.slope = slope;
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// rescoring in case a ligand or flex sidechain atom is outside box
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// ensuring poses will be sorted with the same slope (a.k.a. out of
@@ -1016,8 +1014,7 @@ void Vina::global_search(const int exhaustiveness, const int n_poses, const doub
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// Clean up by putting back the best pose in model
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m_model.set(poses[0].c);
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} else {
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std::cerr << "WARNING: Could not find any conformations completely within the search space.\n";
1020-
std::cerr << "WARNING: Check that it is large enough for all movable atoms, including those in the flexible side chains.\n";
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std::cerr << "WARNING: Zero poses in output container after global search. Something went wrong.\n";
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}
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// Store results in Vina object

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