types.h

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//
// Copyright (C) 2001-2006 Rational Discovery LLC 
//
//  @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//

#ifndef __RD_TYPES_H__
#define __RD_TYPES_H__

#ifdef WIN32
#define _USE_MATH_DEFINES
#endif

#include <cmath>

#include <RDGeneral/Invariant.h>
#include "Dict.h"

#include <vector>
#include <deque>
#include <map>
#include <set>
#include <string>
#include <algorithm>
#include <numeric>
#include <list>
#include<limits>

#include <cstring>

#include <boost/any.hpp>
#include <boost/lexical_cast.hpp>


namespace RDKit {

#ifndef WIN32
  typedef long long int LONGINT;
#else
  typedef __int64 LONGINT;
#endif
#ifdef max
#undef max // FUCK I hate this nonsense
#endif  
#ifdef min
#undef min // FUCK I hate this nonsense
#endif  
  
  const double MAX_DOUBLE = std::numeric_limits<double>::max();
  const double EPS_DOUBLE = std::numeric_limits<double>::epsilon();
  const double SMALL_DOUBLE = 1.0e-8;
  const double MAX_INT = static_cast<double>(std::numeric_limits<int>::max());
  const double MAX_LONGINT = static_cast<double>(std::numeric_limits<LONGINT>::max());
  const double PI=3.1415926535897931;

  typedef unsigned int                       UINT;
  typedef unsigned short                     USHORT;
  typedef unsigned char                      UCHAR;

  typedef std::vector<int>                   INT_VECT;
  typedef INT_VECT::iterator                 INT_VECT_I;
  typedef INT_VECT::const_iterator           INT_VECT_CI;
  typedef INT_VECT::reverse_iterator        INT_VECT_RI;
  typedef INT_VECT::const_reverse_iterator  INT_VECT_CRI;

  typedef std::list<int>                     INT_LIST;
  typedef INT_LIST::iterator                 INT_LIST_I;
  typedef INT_LIST::const_iterator           INT_LIST_CI;

  typedef std::list<INT_VECT>                LIST_INT_VECT;
  typedef LIST_INT_VECT::iterator            LIST_INT_VECT_I;
  typedef LIST_INT_VECT::const_iterator      LIST_INT_VECT_CI;

  typedef std::vector<INT_VECT>              VECT_INT_VECT;
  typedef VECT_INT_VECT::iterator            VECT_INT_VECT_I;
  typedef VECT_INT_VECT::const_iterator      VECT_INT_VECT_CI;

  typedef std::vector<UINT>::const_iterator  UINT_VECT_CI;
  typedef std::vector<UINT>                  UINT_VECT;

  typedef std::vector<std::string>::const_iterator  STR_VECT_CI;
  typedef std::vector<std::string>::iterator        STR_VECT_I;
  typedef std::vector<std::string>                  STR_VECT;


  typedef std::vector<double>                 DOUBLE_VECT;
  typedef DOUBLE_VECT::iterator DOUBLE_VECT_I;
  typedef DOUBLE_VECT::const_iterator DOUBLE_VECT_CI;
  typedef std::vector<DOUBLE_VECT>            VECT_DOUBLE_VECT;
  typedef VECT_DOUBLE_VECT::iterator VECT_DOUBLE_VECT_I;
  typedef VECT_DOUBLE_VECT::const_iterator VECT_DOUBLE_VECT_CI;
        
  typedef std::map<std::string, UINT>                 STR_UINT_MAP;
  typedef std::map<std::string, UINT>::const_iterator STR_UINT_MAP_CI;

  typedef std::map<int, INT_VECT> INT_INT_VECT_MAP;
  typedef INT_INT_VECT_MAP::const_iterator INT_INT_VECT_MAP_CI;

  typedef std::map<int, int> INT_MAP_INT;
  typedef INT_MAP_INT::iterator INT_MAP_INT_I;
  typedef INT_MAP_INT::const_iterator INT_MAP_INT_CI;

  typedef std::deque<int> INT_DEQUE;
  typedef INT_DEQUE::iterator INT_DEQUE_I;
  typedef INT_DEQUE::const_iterator INT_DEQUE_CI;

  typedef std::map<int, INT_DEQUE> INT_INT_DEQ_MAP;
  typedef INT_INT_DEQ_MAP::const_iterator INT_INT_DEQ_MAP_CI;

  typedef std::set<int>                     INT_SET;
  typedef INT_SET::iterator                 INT_SET_I;
  typedef INT_SET::const_iterator           INT_SET_CI;

  //! functor to compare two doubles with a tolerance
  struct ltDouble {
  public:
    ltDouble() : _tol(1.0e-8) {};
    bool operator() (double d1, double d2) const {
      if (fabs(d1 - d2) < _tol) {
        return false;
      }
      else {
        return (d1 < d2);
      }
    }
  private:
    double _tol;
  };

  //! std::map from double to integer.
  typedef std::map<double, int, ltDouble> DOUBLE_INT_MAP;

  //! functor for returning the larger of two values
  template <typename T>
  struct larger_of {
    T operator()(T arg1,T arg2) { return arg1>arg2 ? arg1 : arg2; };
  };


  //! functor for comparing two strings
  struct charptr_functor {
    bool operator()(const char* s1, const char* s2) const
    {
      //std::cout << s1 << " " << s2 << " " << strcmp(s1, s2) << "\n";

      return strcmp(s1, s2) < 0;
    };
  };
  
  //! \brief calculate the union of two INT_VECTs and put the results in a
  //! third vector
  void Union(const INT_VECT &r1, const INT_VECT &r2, INT_VECT &res);

  //! \brief calculate the intersection of two INT_VECTs and put the results in a
  //! third vector
  void Intersect(const INT_VECT &r1, const INT_VECT &r2, INT_VECT &res);

  //! calculating the union of the INT_VECT's in a VECT_INT_VECT
  /*!
      \param rings   the INT_VECT's to consider
      \param res     used to return results
      \param exclude any values in this optional INT_VECT will be excluded
             from the union.
  */
  void Union(const VECT_INT_VECT &rings, INT_VECT &res, const INT_VECT *exclude=NULL);

  //! given a current combination of numbers change it to the next possible combination
  /*!
    \param comb the <b>sorted</b> vector to consider
    \param tot the maximum number possible in the vector

    \return -1 on failure, the index of the last number changed on success.
    Example:
      for all combinations 3 of numbers between 0 and tot=5 
      given (0,1,2) the function wil return (0,1,3) etc.

      
  */
  int nextCombination(INT_VECT &comb, int tot);


  //! rounds a value to the closest int
  double round(double v);  

}; // end of namespace



#endif