diff --git a/modules/qa/src/amino_acids.cc b/modules/qa/src/amino_acids.cc index 7c3b606de733275690f5529a367aeeaefa734208..a0f31e8dd206cf64d39c5f516a9721ccf258f818 100644 --- a/modules/qa/src/amino_acids.cc +++ b/modules/qa/src/amino_acids.cc @@ -174,6 +174,55 @@ String OneLetterCodeToResidueName(char olc) } } +AminoAcid OneLetterCodeToAminoAcid(char olc) +{ + char upper_olc=toupper(olc); + switch(upper_olc) { + case 'A': + return Ala; + case 'R': + return Arg; + case 'N': + return Asn; + case 'D': + return Asp; + case 'Q': + return Gln; + case 'E': + return Glu; + case 'K': + return Lys; + case 'S': + return Ser; + case 'C': + return Cys; + case 'Y': + return Tyr; + case 'W': + return Trp; + case 'T': + return Thr; + case 'V': + return Val; + case 'I': + return Ile; + case 'M': + return Met; + case 'L': + return Leu; + case 'G': + return Gly; + case 'P': + return Pro; + case 'H': + return His; + case 'F': + return Phe; + default: + return Xxx; + } +} + AminoAcidSet AminoAcidSet::CreatePolarSet() { AminoAcidSet polar; diff --git a/modules/qa/src/amino_acids.hh b/modules/qa/src/amino_acids.hh index 393974eb9de7a58ef73b5b7a6faed400340bce11..92e80607acd58dae3f71d03bc8ceebb8d4bb491d 100644 --- a/modules/qa/src/amino_acids.hh +++ b/modules/qa/src/amino_acids.hh @@ -52,6 +52,8 @@ DLLEXPORT_OST_QA String AminoAcidToResidueName(AminoAcid aa); DLLEXPORT_OST_QA String OneLetterCodeToResidueName(char olc); +DLLEXPORT_OST_QA AminoAcid OneLetterCodeToAminoAcid(char olc); + class AminoAcidSetIterator : public std::iterator<std::forward_iterator_tag, AminoAcid> { public: diff --git a/modules/qa/src/packing_potential.hh b/modules/qa/src/packing_potential.hh index 6d11d2e6c6ff43535e725c1f4267910edbc4a4cf..ea95ad86b498db88760a9dd3604e78c05b3041c6 100644 --- a/modules/qa/src/packing_potential.hh +++ b/modules/qa/src/packing_potential.hh @@ -94,7 +94,7 @@ public: count=count>options_.max_counts ? options_.max_counts : count; return energies_.Get(aa, count/options_.bucket_size); } - + const PackingPotentialOpts& GetOptions() const { return options_; } template <typename DS> void Serialize(DS& ds);