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Commit eb31a11c authored by Valerio Mariani's avatar Valerio Mariani
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Bonds included in filtered structure

parent 357aadf9
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...@@ -502,6 +502,7 @@ EntityView CheckStereoChemistry(const EntityView& ent, const StereoChemicalParam ...@@ -502,6 +502,7 @@ EntityView CheckStereoChemistry(const EntityView& ent, const StereoChemicalParam
} }
std::cout << "Average Z-Score angle widths: " << std::fixed << std::setprecision(5) << avg_zscore_angles << std::endl; std::cout << "Average Z-Score angle widths: " << std::fixed << std::setprecision(5) << avg_zscore_angles << std::endl;
std::cout << "Angles outside of tolerance range: " << bad_angle_count << " out of " << angle_count << std::endl; std::cout << "Angles outside of tolerance range: " << bad_angle_count << " out of " << angle_count << std::endl;
filtered.AddAllInclusiveBonds();
return filtered; return filtered;
} }
...@@ -608,6 +609,7 @@ EntityView FilterClashes(const EntityView& ent, const ClashingDistances& min_dis ...@@ -608,6 +609,7 @@ EntityView FilterClashes(const EntityView& ent, const ClashingDistances& min_dis
} }
std::cout << bad_distance_count << " non-bonded short-range distances shorter than tolerance distance" << std::endl; std::cout << bad_distance_count << " non-bonded short-range distances shorter than tolerance distance" << std::endl;
std::cout << "Distances shorter than tolerance are on average shorter by: " << std::fixed << std::setprecision(5) << average_offset << std::endl; std::cout << "Distances shorter than tolerance are on average shorter by: " << std::fixed << std::setprecision(5) << average_offset << std::endl;
filtered.AddAllInclusiveBonds();
return filtered; return filtered;
} }
......
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