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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/STRUCTURE/RDFSection.h>
#include <BALL/FORMAT/parameters.h>
#include <limits>
using namespace std;
namespace BALL
{
RDFSection::RDFSection()
: ParameterSection(),
rdf_()
{
}
RDFSection::RDFSection(const RDFSection& rdf_section)
: ParameterSection(),
rdf_(rdf_section.rdf_)
{
}
RDFSection::~RDFSection()
{
clear();
valid_ = false;
}
void RDFSection::clear()
{
rdf_.clear();
ParameterSection::clear();
}
const RDFSection& RDFSection::operator = (const RDFSection& rdf_section)
{
ParameterSection::operator = (rdf_section);
rdf_ = rdf_section.rdf_;
return *this;
}
const RadialDistributionFunction& RDFSection::getRDF() const
{
return rdf_;
}
bool RDFSection::operator == (const RDFSection& section) const
{
return (ParameterSection::operator == (section)
&& (rdf_ == section.rdf_));
}
bool RDFSection::extractSection(Parameters& parameters,
const String& section_name)
{
if (!parameters.isValid())
{
return false;
}
int type;
// extract the basis information
ParameterSection::extractSection(parameters, section_name);
if (options.has("type"))
{
if (options.get("type") == "piecewise_polynomial")
{
type = PIECEWISE_POLYNOMIAL;
}
else
{
Log.error() << "RDFSection::extractSection(): "
<< "Unknown type." << endl;
return false;
}
}
else
{
Log.warn() << "RDFSection::extractSection(): "
<< "no type given, assuming piecewise_polynomial." << endl;
type = PIECEWISE_POLYNOMIAL;
}
PiecewisePolynomial poly;
Interval interval;
std::vector<Interval> intervals;
Size number_of_intervals;
Size degree;
Coefficients coeffs;
std::vector<Coefficients> coefficients;
String upper_limit;
switch(type)
{
case PIECEWISE_POLYNOMIAL:
if (options.has("degree"))
{
degree = options.get("degree").toInt();
}
else
{
Log.warn() << "RDFSection::extractSection(): "
<< "No degree given, assuming 4." << endl;
degree = 4;
}
coeffs.resize(degree);
number_of_intervals = getNumberOfKeys();
intervals.resize(number_of_intervals);
coefficients.resize(number_of_intervals);
for (Size i = 0; i < number_of_intervals; ++i)
{
interval.first = getValue(i, 0).toFloat();
// special case: an upper limit can be infinity
upper_limit = getValue(i, 1);
if (upper_limit == "inf")
{
interval.second = std::numeric_limits<double>::infinity();
}
else
{
interval.second = getValue(i, 1).toFloat();
}
for (Size col = 0; col < degree; ++col)
{
coeffs[col] = getValue(i, col + 2).toFloat();
}
intervals[i] = interval;
coefficients[i] = coeffs;
}
poly.set(degree, intervals, coefficients);
rdf_ = RadialDistributionFunction(poly);
return true;
default:
Log.error() << "RDFSection::extractSection(): "
<< "Unknown type." << endl;
return false;
}
}
} // namespace BALL
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