double
SortedDistanceComparator::compareStructures(
const SortedDistanceComparisonData & dist1,
const SortedDistanceComparisonData & dist2) const
{
typedef StridedIndexAdapter< size_t> IndexAdapter;
const size_t numSpecies = dist1.species.size();
if(numSpecies != dist2.species.size())
return std::numeric_limits< double>::max(); // Species mismatch
std::set< std::string> speciesCheck(dist1.species.begin(),
dist1.species.end());
std::set< std::string>::const_iterator it;
BOOST_FOREACH(const std::string & species2, dist2.species)
{
it = speciesCheck.find(species2);
if(it == speciesCheck.end())
return std::numeric_limits< double>::max(); // Species mismatch
else
speciesCheck.erase(it);
}
if(!speciesCheck.empty())
return std::numeric_limits< double>::max(); // Species mismatch
// Set up the adapters
const unsigned int leastCommonMultiple = math::leastCommonMultiple(
dist1.numAtoms, dist2.numAtoms);
IndexAdapter adapt1(leastCommonMultiple / dist1.numAtoms);
IndexAdapter adapt2(leastCommonMultiple / dist2.numAtoms);
spl::math::RunningStats stats;
common::AtomSpeciesId::Value specI, specJ;
for(size_t i = 0; i < numSpecies; ++i)
{
specI = dist1.species[i];
// Do others
const SortedDistanceComparisonData::DistancesMap & distMapI1 =
dist1.speciesDistancesMap(specI);
const SortedDistanceComparisonData::DistancesMap & distMapI2 =
dist2.speciesDistancesMap(specI);
for(size_t j = i; j < numSpecies; ++j)
{
specJ = dist1.species[j];
calcProperties(stats, *distMapI1(specJ), adapt1, *distMapI2(specJ),
adapt2);
}
}
return stats.rms();
}
double SortedDistanceComparator::compareStructures(
const SortedDistanceComparisonData & dist1,
const SortedDistanceComparisonData & dist2) const
{
typedef ::std::vector<double> DistancesVec;
typedef StridedIndexAdapter<size_t> IndexAdapter;
const size_t numSpecies = dist1.species.size();
if(numSpecies != dist2.species.size())
{
// Species mismatch!
return ::std::numeric_limits<double>::max();
}
// Set up the adapters
const unsigned int leastCommonMultiple = math::leastCommonMultiple(dist1.numAtoms, dist2.numAtoms);
IndexAdapter adapt1(leastCommonMultiple / dist1.numAtoms);
IndexAdapter adapt2(leastCommonMultiple / dist2.numAtoms);
double max = ::std::numeric_limits<double>::min();
double sqSum = 0.0;
unsigned int totalCompared = 0;
common::AtomSpeciesId::Value specI, specJ;
for(size_t i = 0; i < numSpecies - 1; ++i)
{
specI = dist1.species[i];
// Do others
const SortedDistanceComparisonData::DistancesMap & distMapI1 = dist1.speciesDistancesMap(specI);
const SortedDistanceComparisonData::DistancesMap & distMapI2 = dist2.speciesDistancesMap(specI);
for(size_t j = i; j < numSpecies; ++j)
{
specJ = dist1.species[j];
calcProperties(*distMapI1(specJ), adapt1, *distMapI2(specJ), adapt2, sqSum, max, totalCompared);
}
}
return sqrt(sqSum / totalCompared);
//return max;
}
