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5 #ifndef BALL_STRUCTURE_PEPTIDEBUILDER_H
6 #define BALL_STRUCTURE_PEPTIDEBUILDER_H
8 #ifndef BALL_STRUCTURE_PEPTIDES_H
181 #endif // BALL_STRUCTURE_PEPTIDEBUILDER_H
const Angle & getPsi() const
void setPhi(const Angle &phi)
Residue * createResidue_(const String &type, const int id)
PeptideBuilder(const PeptideBuilder &pc)
void insert_(Residue &resnew, Residue &resold)
PeptideBuilder(const std::vector< AminoAcidDescriptor > &sequence)
const FragmentDB * getFragmentDB() const
void transform_(const Angle &phi, const Angle &psi, Residue &resold, Residue &resnew)
void setOmega_(Residue &resold, Residue &residue, const Angle &omega)
const String & getProteinName() const
bool is_proline_
The proline flag.
const Angle & getOmega() const
void setAminoAcidType(const String &type)
void addAminoAcid(const String &type, const Angle &phi=Angle(-47., false), const Angle &psi=Angle(-58., false), const Angle &omega=Angle(180., false))
void setProteinName(const String &name)
void setChainName(const String &name)
PDBAtom * getAtomByName_(Residue &res, const String &name)
PeptideBuilder(const String &sequence, const Angle &phi=Angle(-47., false), const Angle &psi=Angle(-58., false), const Angle &omega=Angle(180., false))
const String & getType() const
void setFragmentDB(const FragmentDB *db)
AminoAcidDescriptor(const String &type, const Angle &phi=Angle(-47., false), const Angle &psi=Angle(-58., false), const Angle &omega=Angle(180., false))
virtual ~AminoAcidDescriptor()
Default angles: sheet ????
FragmentDB * fragment_db_
const Angle & getPhi() const
virtual ~PeptideBuilder()
void setPsi(const Angle &psi)
void peptide_(Residue &resold, Residue &resnew)
const String & getChainName() const
std::vector< AminoAcidDescriptor > sequence_
void addAminoAcid(const AminoAcidDescriptor &aad)
AminoAcidDescriptor(const AminoAcidDescriptor &aad)
void setOmega(const Angle &omega)