Ticket #41335: patch-include-openbabel-reactions.h.diff

File patch-include-openbabel-reactions.h.diff, 1.9 KB (added by gezelter@…, 11 years ago)

include/openbabel/reactions.h patch

  • include/openbabel/reaction.h

    old new  
    3535class OBReaction : public OBBase
    3636{
    3737private:
    38   std::vector<shared_ptr<OBMol> > _reactants;
    39   std::vector<shared_ptr<OBMol> > _products;
    40   shared_ptr<OBMol> _ts;
    41   shared_ptr<OBMol> _agent;
     38  std::vector<obsharedptr<OBMol> > _reactants;
     39  std::vector<obsharedptr<OBMol> > _products;
     40  obsharedptr<OBMol> _ts;
     41  obsharedptr<OBMol> _agent;
    4242  std::string _title;
    4343  std::string _comment;
    4444  bool _reversible;
     
    5252  int NumProducts()const
    5353  { return static_cast<int> (_products.size()); }
    5454
    55   void AddReactant(const shared_ptr<OBMol> sp)
     55  void AddReactant(const obsharedptr<OBMol> sp)
    5656  { _reactants.push_back(sp); }
    5757
    58   void AddProduct(const shared_ptr<OBMol> sp)
     58  void AddProduct(const obsharedptr<OBMol> sp)
    5959  { _products.push_back(sp); }
    6060
    61   void SetTransitionState(const shared_ptr<OBMol> sp)
     61  void SetTransitionState(const obsharedptr<OBMol> sp)
    6262  { _ts = sp; }
    6363
    64   void AddAgent(const shared_ptr<OBMol> sp)
     64  void AddAgent(const obsharedptr<OBMol> sp)
    6565  { _agent = sp; }
    6666
    67   shared_ptr<OBMol> GetReactant(const unsigned i)
     67  obsharedptr<OBMol> GetReactant(const unsigned i)
    6868  {
    69     shared_ptr<OBMol> sp;
     69    obsharedptr<OBMol> sp;
    7070    if(i<_reactants.size())
    7171      sp = _reactants[i];
    7272    return sp; //returns empty if out of range
    7373  }
    74   shared_ptr<OBMol> GetProduct(const unsigned i)
     74  obsharedptr<OBMol> GetProduct(const unsigned i)
    7575  {
    76     shared_ptr<OBMol> sp;
     76    obsharedptr<OBMol> sp;
    7777    if(i<_products.size())
    7878      sp = _products[i];
    7979    return sp; //returns empty if out of range
    8080  }
    8181
    82   shared_ptr<OBMol> GetTransitionState()const
     82  obsharedptr<OBMol> GetTransitionState()const
    8383  { return _ts; }
    8484
    85   shared_ptr<OBMol> GetAgent()const
     85  obsharedptr<OBMol> GetAgent()const
    8686  { return _agent; }
    8787
    8888  std::string GetTitle()        const { return _title; }