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