18#ifndef SYMFNCCOMPRAD_H
19#define SYMFNCCOMPRAD_H
72 virtual void setParameters(std::string
const& parameterString);
89 virtual void calculate(
Atom& atom,
bool const derivatives)
const;
107 std::size_t
getE1()
const;
127#ifndef N2P2_NO_SF_CACHE
CompactFunction cr
Compact function for radial part.
SymFncBaseComp(std::size_t type, ElementMap const &)
Constructor, initializes type.
std::size_t getE1() const
Get private e1 member variable.
virtual double calculateAngularPart(double angle) const
Calculate (partial) symmetry function value for one given angle.
void getCompactOnly(double const x, double &fx, double &dfx) const
std::size_t e1
Element index of neighbor atom.
virtual void calculate(Atom &atom, bool const derivatives) const
Calculate symmetry function for one atom.
virtual std::vector< std::string > parameterInfo() const
Get description with parameter names and values.
virtual std::string parameterLine() const
Give symmetry function parameters in one line.
virtual void changeLengthUnit(double convLength)
Change length unit.
virtual bool operator<(SymFnc const &rhs) const
Overload < operator.
virtual double calculateRadialPart(double distance) const
Calculate (partial) symmetry function value for one given distance.
virtual void setParameters(std::string const ¶meterString)
Set symmetry function parameters.
virtual std::vector< std::string > getCacheIdentifiers() const
Get unique cache identifiers.
virtual bool checkRelevantElement(std::size_t index) const
Check whether symmetry function is relevant for given element.
virtual bool operator==(SymFnc const &rhs) const
Overload == operator.
SymFncCompRad(ElementMap const &elementMap)
Constructor, sets type = 20.
virtual std::string getSettingsLine() const
Get settings file line from currently set parameters.
Symmetry function base class.
double convLength
Data set normalization length conversion factor.
std::size_t index
Symmetry function index (per element).
ElementMap elementMap
Copy of element map.
Storage for a single atom.