diff --git a/modules/mol/alg/src/ldt.cc b/modules/mol/alg/src/ldt.cc index 569420b3e703bd1b09fcb26ca9acc0062e19c4f1..ace3fca68a1b48d555c5a31ece8c004bfbb4205f 100644 --- a/modules/mol/alg/src/ldt.cc +++ b/modules/mol/alg/src/ldt.cc @@ -106,8 +106,8 @@ int main (int argc, char **argv) Real min_distance_tolerance = 0.0; Real bond_tolerance = 8.0; Real angle_tolerance = 8.0; - Real radius=12.0; - + Real radius=8.0; + IOProfile profile; profile.bond_feasibility_check=false; // parse options @@ -231,19 +231,19 @@ int main (int argc, char **argv) EntityView v=model.CreateFullView(); // The code in this following block is only used to make CASP9 models load correctly and normally commented out - //EntityView model2=model.Select("aname!=CEN,NV,OT1,OT,CAY,CY,OXT,1OCT,NT,OT2,2OCT,OVL1,OC1,O1,OC2,O2,OVU1"); - //EntityView v1=model2.Select("not (rname==GLY and aname==CB)"); - //boost::filesystem::path pathstring(files[i]); - //String filestring=pathstring.filename(); - //if (filestring.substr(5,5)=="TS257" || filestring.substr(5,5)=="TS458" ) { - // for (AtomHandleIter ait=v1.GetHandle().AtomsBegin();ait!=v1.GetHandle().AtomsEnd();++ait){ - // AtomHandle aitv = *ait; - // String atomname=aitv.GetName(); - // String firstletter=atomname.substr(0,1); - // aitv.SetElement(firstletter); - // } - //} - std::cout << "File: " << files[i] << std::endl; + EntityView model2=model.Select("aname!=CEN,NV,OT1,OT,CAY,CY,OXT,1OCT,NT,OT2,2OCT,OVL1,OC1,O1,OC2,O2,OVU1"); + EntityView v1=model2.Select("not (rname==GLY and aname==CB)"); + boost::filesystem::path pathstring(files[i]); + String filestring=pathstring.filename(); + if (filestring.substr(5,5)=="TS257" || filestring.substr(5,5)=="TS458" ) { + for (AtomHandleIter ait=v1.GetHandle().AtomsBegin();ait!=v1.GetHandle().AtomsEnd();++ait){ + AtomHandle aitv = *ait; + String atomname=aitv.GetName(); + String firstletter=atomname.substr(0,1); + aitv.SetElement(firstletter); + } + } + std::cout << "File: " << files[i] << std::endl; std::pair<int,int> cov = compute_coverage(v,glob_dist_list); std::cout << "Coverage: " << (float(cov.first)/float(cov.second)) << " (" << cov.first << " out of " << cov.second << " residues)" << std::endl; @@ -277,11 +277,11 @@ int main (int argc, char **argv) if (nonbonded_table.IsEmpty()) { std::cout << "Error reading the Clashing section of the stereo-chemical parameter file." << std::endl; exit(-1); - } - EntityView v2=alg::CheckStereoChemistry(v,bond_table,angle_table,bond_tolerance,angle_tolerance); - cov = compute_coverage(v2,glob_dist_list); + } + EntityView v=alg::CheckStereoChemistry(v,bond_table,angle_table,bond_tolerance,angle_tolerance); + cov = compute_coverage(v,glob_dist_list); std::cout << "Coverage after stereo-chemical checks: " << (float(cov.first)/float(cov.second)) << " (" << cov.first << " out of " << cov.second << " residues)" << std::endl; - v=alg::FilterClashes(v2,nonbonded_table); + v=alg::FilterClashes(v,nonbonded_table); cov = compute_coverage(v,glob_dist_list); std::cout << "Coverage after clashing checks: " << (float(cov.first)/float(cov.second)) << " (" << cov.first << " out of " << cov.second << " residues)" << std::endl; }