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