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Commit 2de9df8c authored by Gerardo Tauriello's avatar Gerardo Tauriello
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Bugfix: connectivity needed for molck result to work in structural checks of compare-structure.

parent 98f7975f
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...@@ -2,6 +2,7 @@ ...@@ -2,6 +2,7 @@
#include <ost/mol/alg/nonstandard.hh> #include <ost/mol/alg/nonstandard.hh>
#include <ost/conop/model_check.hh> #include <ost/conop/model_check.hh>
#include <ost/conop/amino_acids.hh> #include <ost/conop/amino_acids.hh>
#include <ost/conop/rule_based.hh>
#include <ost/mol/alg/molck.hh> #include <ost/mol/alg/molck.hh>
using namespace ost::conop; using namespace ost::conop;
...@@ -39,10 +40,13 @@ void ost::mol::alg::MapNonStandardResidues(EntityHandle& ent, CompoundLibPtr lib ...@@ -39,10 +40,13 @@ void ost::mol::alg::MapNonStandardResidues(EntityHandle& ent, CompoundLibPtr lib
} }
ResidueHandle dest_res = new_edi.AppendResidue(new_chain,OneLetterCodeToResidueName(compound->GetOneLetterCode()),r->GetNumber()); ResidueHandle dest_res = new_edi.AppendResidue(new_chain,OneLetterCodeToResidueName(compound->GetOneLetterCode()),r->GetNumber());
ost::mol::alg::CopyResidue(*r,dest_res,new_edi,lib); ost::mol::alg::CopyResidue(*r,dest_res,new_edi,lib);
} }
} }
} }
ent = new_ent; ent = new_ent;
// Since we didn't do it in-place: reprocess the new entity
RuleBasedProcessor pr(lib);
pr.Process(ent);
} }
void ost::mol::alg::RemoveAtoms( void ost::mol::alg::RemoveAtoms(
......
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