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root/OpenMD/trunk/src/openbabel/mol.hpp
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Comparing trunk/src/openbabel/mol.hpp (file contents):
Revision 751 by gezelter, Thu Nov 17 20:38:45 2005 UTC vs.
Revision 1081 by gezelter, Thu Oct 19 20:49:05 2006 UTC

# Line 76 | Line 76 | class OBAPI OBResidue (public)
76      //! Constructor
77      OBResidue(void);
78      //! Copy constructor
79 +    //! \warning Currently does not copy all associated OBGenericData
80 +    //! This requires a (minor) API change, and will thus only be fixed in 2.1
81 +    //! or later releases.
82      OBResidue(const OBResidue &);
83      //! Destructor
84      virtual ~OBResidue(void);
# Line 343 | Line 346 | class OBAPI OBAtom : public OBNodeBase (public)
346      //! \return the coordinates as a double*
347      double     *GetCoordinate()
348      {
349 +      if (_c)
350          return(&(*_c)[_cidx]);
351 +      else
352 +        return NULL;
353      }
354      //! \return the coordinates as a vector3 object
355      vector3   &GetVector();
# Line 639 | Line 645 | class OBAPI OBBond : public OBEdgeBase (public)
645      //@{
646      bool IsAromatic() const;
647      bool IsInRing() const;
648 +    //! Is the bond a rotatable bond?
649 +    //!  Currently, this function classifies any bond with at least one heavy
650 +    //!  atom, no sp-hybrid atoms (e.g., a triple bond somewhere) not in a ring
651 +    //!  as a potential rotor. No other bond typing is attempted.
652      bool IsRotor();
653      bool IsAmide();
654      bool IsPrimaryAmide();
# Line 764 | Line 774 | class OBAPI OBMol : public OBGraphBase (public)
774      //! Constructor
775      OBMol();
776      //! Copy constructor
777 +    //! \warning Currently does not copy all associated OBGenericData
778 +    //! This requires a (minor) API change, and will thus only be fixed in 2.1
779 +    //! or later releases.
780      OBMol(const OBMol &);
781      //! Destructor
782      virtual ~OBMol();
# Line 855 | Line 868 | class OBAPI OBMol : public OBGraphBase (public)
868      unsigned int NumHvyAtoms();
869      //! \return the number of residues (i.e. OBResidue substituents)
870      unsigned int NumResidues() const      { return(_residue.size()); }
871 <    //! \return the number of rotatble bonds
871 >    //! \return the number of rotatble bonds. See OBBond::IsRotor() for details
872      unsigned int NumRotors();
873      
874      OBAtom      *GetAtom(int);

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