diff --git a/modules/mol/alg/src/filter_clashes.cc b/modules/mol/alg/src/filter_clashes.cc index e37728879304aa5abd1fb094848b34b9b05f83d9..dc450498e2c2301d70127111ee2796e13f9b15a3 100644 --- a/modules/mol/alg/src/filter_clashes.cc +++ b/modules/mol/alg/src/filter_clashes.cc @@ -487,9 +487,9 @@ EntityView CheckStereoChemistry(const EntityView& ent, const StereoChemicalParam } Real avg_zscore_bonds = running_sum_zscore_bonds/static_cast<float>(bond_count); Real avg_zscore_angles = running_sum_zscore_angles/static_cast<float>(angle_count); - LOG_SCRIPT("Average Z-Score for bond lengths: " << std::fixed << std::setprecision(5) << avg_zscore_bonds); - LOG_SCRIPT("Bonds outside of tolerance range: " << bad_bond_count << " out of " << bond_count); - LOG_SCRIPT("Bond\tAvg Length\tAvg zscore\tNum Bonds") + std::cout << "Average Z-Score for bond lengths: " << std::fixed << std::setprecision(5) << avg_zscore_bonds << std::endl; + std::cout << "Bonds outside of tolerance range: " << bad_bond_count << " out of " << bond_count << std::endl; + std::cout << "Bond\tAvg Length\tAvg zscore\tNum Bonds" << std::endl; for (std::map<String,Real>::const_iterator bls_it=bond_length_sum.begin();bls_it!=bond_length_sum.end();++bls_it) { String key = (*bls_it).first; @@ -498,10 +498,10 @@ EntityView CheckStereoChemistry(const EntityView& ent, const StereoChemicalParam Real sum_bond_zscore=bond_zscore_sum[key]; Real avg_length=sum_bond_length/static_cast<Real>(counter); Real avg_zscore=sum_bond_zscore/static_cast<Real>(counter); - LOG_SCRIPT(key << "\t" << std::fixed << std::setprecision(5) << std::left << std::setw(10) << avg_length << "\t" << std::left << std::setw(10) << avg_zscore << "\t" << counter); + std::cout << key << "\t" << std::fixed << std::setprecision(5) << std::left << std::setw(10) << avg_length << "\t" << std::left << std::setw(10) << avg_zscore << "\t" << counter << std::endl; } - LOG_SCRIPT("Average Z-Score angle widths: " << std::fixed << std::setprecision(5) << avg_zscore_angles); - LOG_SCRIPT("Angles outside of tolerance range: " << bad_angle_count << " out of " << angle_count); + 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; return filtered; } @@ -606,8 +606,8 @@ EntityView FilterClashes(const EntityView& ent, const ClashingDistances& min_dis if (bad_distance_count!=0) { average_offset = average_offset_sum / static_cast<Real>(bad_distance_count); } - LOG_SCRIPT(bad_distance_count << " non-bonded short-range distances shorter than tolerance distance"); - LOG_SCRIPT("Distances shorter than tolerance are on average shorter by: " << std::fixed << std::setprecision(5) << average_offset); + 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; return filtered; } diff --git a/modules/mol/alg/src/lddt.cc b/modules/mol/alg/src/lddt.cc index 7193b87f99e71a11d61bfd5234993c24bc5a3a92..e3c5d344346e4fed1882fd6a63cd5fe6d6905476 100644 --- a/modules/mol/alg/src/lddt.cc +++ b/modules/mol/alg/src/lddt.cc @@ -83,7 +83,6 @@ void usage() std::cerr << " -v <level> verbosity level (0=results only,1=problems reported, 2=full report)" << std::endl; std::cerr << " -b <value> tolerance in stddevs for bonds" << std::endl; std::cerr << " -a <value> tolerance in stddevs for angles" << std::endl; - std::cerr << " -m <value> clashing distance for unknwon atom types" << std::endl; std::cerr << " -r <value> distance inclusion radius" << std::endl; std::cerr << " -i <value> sequence separation" << std::endl; std::cerr << " -e print version" << std::endl;