/usr/include/rdkit/RDGeneral/utils.h

//
//  Copyright (C) 2002-2008 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.
//
//
#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
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
double computeIntVectPrimesProduct(const INT_VECT &ring);

//! floating point comparison with a tolerance
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
rng_type &getRandomGenerator(int seed = -1);

//! Return a random double value between 0.0 and 1.0
//! Optionally seed the random number generator
double getRandomVal(int seed = -1);

//! return a reference to the global (Boost) random source
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;
}
}

// 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
librdkit-dev 201603.5-2 / usr / include / rdkit / RDGeneral / utils.h
