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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_BIOMOL_ATOMFUNCTIONS_HPP
30 #define CDPL_BIOMOL_ATOMFUNCTIONS_HPP
183 char ins_code = 0, std::size_t model_no = 0,
const char* atom_name = 0,
long serial_no =
IGNORE_SERIAL_NO);
192 #endif // CDPL_BIOMOL_ATOMFUNCTIONS_HPP
CDPL_BIOMOL_API void setResidueCode(Chem::Atom &atom, const std::string &code)
CDPL_BIOMOL_API void clearResidueSequenceNumber(Chem::Atom &atom)
const unsigned int DEFAULT
Represents the default set of atom properties.
Definition: Biomol/AtomPropertyFlag.hpp:53
CDPL_BIOMOL_API void clearResidueLinkingAtomFlag(Chem::Atom &atom)
CDPL_BIOMOL_API bool matchesResidueInfo(const Chem::Atom &atom, const char *res_code=0, const char *chain_id=0, long res_seq_no=IGNORE_SEQUENCE_NO, char ins_code=0, std::size_t model_no=0, const char *atom_name=0, long serial_no=IGNORE_SERIAL_NO)
CDPL_BIOMOL_API void clearResidueAtomName(Chem::Atom &atom)
CDPL_BIOMOL_API void clearChainID(Chem::Atom &atom)
CDPL_BIOMOL_API long getResidueSequenceNumber(const Chem::Atom &atom)
CDPL_BIOMOL_API void clearAltLocationID(Chem::Atom &atom)
CDPL_BIOMOL_API bool hasOccupancy(const Chem::Atom &atom)
CDPL_BIOMOL_API double getOccupancy(const Chem::Atom &atom)
CDPL_BIOMOL_API void clearModelNumber(Chem::Atom &atom)
CDPL_BIOMOL_API void setOccupancy(Chem::Atom &atom, double occupancy)
CDPL_BIOMOL_API void setResidueLinkingAtomFlag(Chem::Atom &atom, bool linking)
CDPL_BIOMOL_API double getBFactor(const Chem::Atom &atom)
CDPL_BIOMOL_API void clearResidueInsertionCode(Chem::Atom &atom)
CDPL_BIOMOL_API void clearBFactor(Chem::Atom &atom)
CDPL_BIOMOL_API bool areInSameResidue(const Chem::Atom &atom1, const Chem::Atom &atom2, unsigned int flags=AtomPropertyFlag::DEFAULT)
CDPL_BIOMOL_API void setResidueSequenceNumber(Chem::Atom &atom, long seq_no)
CDPL_BIOMOL_API void clearResidueAltAtomName(Chem::Atom &atom)
CDPL_BIOMOL_API void setResidueLeavingAtomFlag(Chem::Atom &atom, bool leaving)
CDPL_BIOMOL_API const std::string & getResidueAtomName(const Chem::Atom &atom)
Atom.
Definition: Atom.hpp:52
CDPL_BIOMOL_API bool hasChainID(const Chem::Atom &atom)
Fragment.
Definition: Fragment.hpp:52
CDPL_BIOMOL_API bool getHeteroAtomFlag(const Chem::Atom &atom)
CDPL_BIOMOL_API bool hasResidueCode(const Chem::Atom &atom)
CDPL_BIOMOL_API bool hasSerialNumber(const Chem::Atom &atom)
CDPL_BIOMOL_API bool hasModelNumber(const Chem::Atom &atom)
CDPL_BIOMOL_API void setResidueAtomName(Chem::Atom &atom, const std::string &name)
CDPL_BIOMOL_API bool hasResidueLinkingAtomFlag(const Chem::Atom &atom)
Definition of flags for serial and residue sequence number processing.
Definition of constants in namespace CDPL::Biomol::AtomPropertyFlag.
CDPL_BIOMOL_API void setModelNumber(Chem::Atom &atom, std::size_t model_no)
CDPL_BIOMOL_API bool hasResidueInsertionCode(const Chem::Atom &atom)
CDPL_BIOMOL_API bool getResidueLeavingAtomFlag(const Chem::Atom &atom)
CDPL_BIOMOL_API bool hasResidueSequenceNumber(const Chem::Atom &atom)
CDPL_BIOMOL_API void clearSerialNumber(Chem::Atom &atom)
CDPL_BIOMOL_API bool hasResidueAtomName(const Chem::Atom &atom)
MolecularGraph.
Definition: MolecularGraph.hpp:52
const long IGNORE_SEQUENCE_NO
Definition: ProcessingFlags.hpp:41
CDPL_BIOMOL_API const std::string & getResidueCode(const Chem::Atom &atom)
CDPL_BIOMOL_API bool hasResidueAltAtomName(const Chem::Atom &atom)
CDPL_BIOMOL_API void setSerialNumber(Chem::Atom &atom, long serial_no)
CDPL_BIOMOL_API long getSerialNumber(const Chem::Atom &atom)
CDPL_BIOMOL_API const std::string & getResidueAltAtomName(const Chem::Atom &atom)
CDPL_BIOMOL_API char getResidueInsertionCode(const Chem::Atom &atom)
CDPL_BIOMOL_API const std::string & getChainID(const Chem::Atom &atom)
CDPL_BIOMOL_API std::size_t getModelNumber(const Chem::Atom &atom)
CDPL_BIOMOL_API bool hasHeteroAtomFlag(const Chem::Atom &atom)
CDPL_BIOMOL_API bool hasBFactor(const Chem::Atom &atom)
CDPL_BIOMOL_API bool isPDBBackboneAtom(const Chem::Atom &atom)
CDPL_BIOMOL_API void setResidueAltAtomName(Chem::Atom &atom, const std::string &name)
CDPL_BIOMOL_API void extractResidueSubstructure(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, Chem::Fragment &res_substruct, bool cnctd_only=false, unsigned int flags=AtomPropertyFlag::DEFAULT, bool append=false)
CDPL_BIOMOL_API void clearResidueLeavingAtomFlag(Chem::Atom &atom)
CDPL_BIOMOL_API bool getResidueLinkingAtomFlag(const Chem::Atom &atom)
Definition of the preprocessor macro CDPL_BIOMOL_API.
CDPL_BIOMOL_API bool hasAltLocationID(const Chem::Atom &atom)
const long IGNORE_SERIAL_NO
Definition: ProcessingFlags.hpp:42
CDPL_BIOMOL_API void setBFactor(Chem::Atom &atom, double factor)
The namespace of the Chemical Data Processing Library.
CDPL_BIOMOL_API void setHeteroAtomFlag(Chem::Atom &atom, bool is_het)
CDPL_BIOMOL_API bool hasResidueLeavingAtomFlag(const Chem::Atom &atom)
CDPL_BIOMOL_API char getAltLocationID(const Chem::Atom &atom)
CDPL_BIOMOL_API void clearHeteroAtomFlag(Chem::Atom &atom)
CDPL_BIOMOL_API void setAltLocationID(Chem::Atom &atom, char id)
CDPL_BIOMOL_API void setChainID(Chem::Atom &atom, const std::string &id)
CDPL_BIOMOL_API void clearOccupancy(Chem::Atom &atom)
CDPL_BIOMOL_API void setResidueInsertionCode(Chem::Atom &atom, char code)
#define CDPL_BIOMOL_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL_BIOMOL_API void clearResidueCode(Chem::Atom &atom)