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//
// 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.
//
//
#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;
}
}
// 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
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