babel.cpp
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Definition of the boolean type. boolean HasBond(unsigned int na1, unsigned int na2, TMolecule *ml) Determines is a given bond exists. Definition: babel.cpp:184 void SetAtomCoordinates(double *pos, TMolecule *ml) Sets the positions of the atoms in the molecule. Definition: babel.cpp:325 unsigned int GetAtomicNumber(unsigned int na, TMolecule *ml) Returns the atomic number of a given atom. Definition: babel.cpp:109 boolean IsAtomInProline(unsigned int na, TMolecule *ml) Identifies atoms in proline residues. Definition: babel.cpp:155 void GetAtomCoordinates(double *pos, TMolecule *ml) Gets the positions of the atoms in the molecule. Definition: babel.cpp:308 void WriteMolecule(char *fname, TMolecule *ml) Writes the molecule information to a file. Definition: babel.cpp:79 void AddBond(unsigned int na1, unsigned int na2, TMolecule *ml) Adds a bond between two atoms. Definition: babel.cpp:209 Error and warning functions. unsigned int GetAtomResidue(unsigned int na, TMolecule *ml) Returns the residue of a given atom. Definition: babel.cpp:121 void RemoveBond(unsigned int na1, unsigned int na2, TMolecule *ml) Removes a bond between two atoms. Definition: babel.cpp:218 void DeleteBondIterator(TBondIterator *it) Deletes the bond iterator defined in GetFirstNeighbour. Definition: babel.cpp:299 unsigned int GetNextNeighbour(unsigned int na, boolean *fix, TBondIterator *it, TMolecule *ml) Gets the identifier of the next neighbour for a given atom in a molecule. Definition: babel.cpp:271 Definitions of constants and macros used in several parts of the cuik library. Minimalistic Cuik-OpenBabel interface. char GetAtomChain(unsigned int na, TMolecule *ml) Returns a char identifying the chain of the atom. Definition: babel.cpp:138 TMolecule * ReadMolecule(char *fname) Reads the molecule information from a file. Definition: babel.cpp:46 double VdWRadius(unsigned int na, TMolecule *ml) Returns the Van der Waals radius for a given atom. Definition: babel.cpp:172 #define NO_UINT Used to denote an identifier that has not been initialized. Definition: defines.h:435 unsigned int GetFirstNeighbour(unsigned int na, boolean *fix, TBondIterator **it, TMolecule *ml) Gets the identifier of the first neighbour for a given atom in a molecule. Definition: babel.cpp:244 double ComputeEnergy(TMolecule *ml) Computes the potential energy of a molecule. Definition: babel.cpp:334 |
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