utils.h

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//
//  Copyright (C) 2002-2020 Greg Landrum and 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.
//
//
#include <RDGeneral/export.h>
#ifndef RD_UTILS_H
#define RD_UTILS_H
 
#include "types.h"
#include <RDGeneral/Invariant.h>
#include <RDGeneral/BoostStartInclude.h>
#include <boost/random.hpp>
#include <RDGeneral/BoostEndInclude.h>
 
namespace RDKit {
const int NUM_PRIMES_AVAIL =
    1000;  //!< the number of primes available and stored
RDKIT_RDGENERAL_EXPORT extern int firstThousandPrimes[NUM_PRIMES_AVAIL];
 
const int FILE_MAXLINE =
    256;  //!< an assumed maximum length for lines read from files
 
//! \brief compute the product of the set of primes corresponding to the
//!        values in an INT_VECT
RDKIT_RDGENERAL_EXPORT double computeIntVectPrimesProduct(const INT_VECT &ring);
 
//! floating point comparison with a tolerance
RDKIT_RDGENERAL_EXPORT bool feq(double v1, double v2, double tol = 1e-4);
 
typedef boost::minstd_rand rng_type;
typedef boost::uniform_int<> uniform_int;
typedef boost::uniform_real<> uniform_double;
typedef boost::variate_generator<rng_type &, uniform_int> int_source_type;
typedef boost::variate_generator<rng_type &, uniform_double> double_source_type;
 
//! Optionally seed and return a reference to the global (Boost) random
/// generator
RDKIT_RDGENERAL_EXPORT rng_type &getRandomGenerator(int seed = -1);
 
//! Return a random double value between 0.0 and 1.0
//! Optionally seed the random number generator
RDKIT_RDGENERAL_EXPORT double getRandomVal(int seed = -1);
 
//! return a reference to the global (Boost) random source
RDKIT_RDGENERAL_EXPORT double_source_type &getDoubleRandomSource();
 
template <class T>
unsigned int countSwapsToInterconvert(const T &ref, T probe) {
  PRECONDITION(ref.size() == probe.size(), "size mismatch");
  typename T::const_iterator refIt = ref.begin();
  typename T::iterator probeIt = probe.begin();
  typename T::iterator probeIt2;
 
  unsigned int nSwaps = 0;
  while (refIt != ref.end()) {
    if ((*probeIt) != (*refIt)) {
      bool foundIt = false;
      probeIt2 = probeIt;
      while ((*probeIt2) != (*refIt) && probeIt2 != probe.end()) {
        ++probeIt2;
      }
      if (probeIt2 != probe.end()) {
        foundIt = true;
      }
      CHECK_INVARIANT(foundIt, "could not find probe element");
 
      std::swap(*probeIt, *probeIt2);
      nSwaps++;
    }
    ++probeIt;
    ++refIt;
  }
  return nSwaps;
}
 
RDKIT_RDGENERAL_EXPORT std::string augmentTagName(const std::string &tag);
}  // namespace RDKit
 
// contribution from dkoes
template <unsigned n>
inline double int_pow(double x) {
  double half = int_pow<n / 2>(x);
  if (n % 2 == 0) {  // even
    return half * half;
  } else {
    return half * half * x;
  }
}
 
template <>
inline double int_pow<0>(double) {
  return 1;
}
 
template <>
inline double int_pow<1>(double x) {
  return x;  // this does a series of muls
}
 
#endif