#include <SymGrpBaseCutoff.h>

Inheritance diagram for nnp::SymGrpBaseCutoff:

[legend]

Collaboration diagram for nnp::SymGrpBaseCutoff:

[legend]

Public Member Functions
double	getRc () const
	Get private rc member variable.

Public Member Functions inherited from nnp::SymGrp
virtual	~SymGrp ()
	Virtual destructor.

virtual bool	operator== (SymGrp const &rhs) const =0
	Overload == operator.

virtual bool	operator< (SymGrp const &rhs) const =0
	Overload < operator.

bool	operator!= (SymGrp const &rhs) const
	Overload != operator.

bool	operator> (SymGrp const &rhs) const
	Overload > operator.

bool	operator<= (SymGrp const &rhs) const
	Overload <= operator.

bool	operator>= (SymGrp const &rhs) const
	Overload >= operator.

virtual bool	addMember (SymFnc const *const symmetryFunction)=0
	Potentially add a member to group.

virtual void	sortMembers ()=0
	Sort member symmetry functions.

virtual void	setScalingFactors ()=0
	Fill scalingFactors with values from member symmetry functions.

virtual void	calculate (Atom &atom, bool const derivatives) const =0
	Calculate all symmetry functions of this group for one atom.

virtual std::vector< std::string >	parameterLines () const =0
	Give symmetry function group parameters on multiple lines.

void	setIndex (std::size_t index)
	Set private index member variable.

std::size_t	getIndex () const
	Get private index member variable.

std::size_t	getType () const
	Get private type member variable.

std::size_t	getEc () const
	Get private ec member variable.

Protected Member Functions
	SymGrpBaseCutoff (std::size_t type, ElementMap const &elementMap)
	Constructor, sets type.

Protected Member Functions inherited from nnp::SymGrp
	SymGrp (std::size_t type, ElementMap const &elementMap)
	Constructor, sets type.

std::string	getPrintFormatCommon () const
	Get common parameter line format string.

std::string	getPrintFormatMember () const
	Get member parameter line format string.

Protected Attributes
double	rc
	Cutoff radius \(r_c\) (common feature).

double	cutoffAlpha
	Cutoff function parameter \(\alpha\) (common feature).

std::string	subtype
	Subtype string (specifies cutoff type) (common feature).

CutoffFunction	fc
	Cutoff function used by this symmetry function group.

CutoffFunction::CutoffType	cutoffType
	Cutoff type used by this symmetry function group (common feature).

Protected Attributes inherited from nnp::SymGrp
std::size_t	type
	Symmetry function type.

ElementMap	elementMap
	Copy of element map.

std::size_t	index
	Symmetry function group index.

std::size_t	ec
	Element index of center atom (common feature).

double	convLength
	Data set normalization length conversion factor.

std::vector< size_t >	memberIndex
	Vector containing indices of all member symmetry functions.

std::vector< double >	scalingFactors
	Scaling factors of all member symmetry functions.

std::set< std::string >	parametersCommon
	Set of common parameters IDs.

std::set< std::string >	parametersMember
	Set of common parameters IDs.

std::vector< std::vector< std::size_t > >	memberIndexPerElement
	Vector containing per-element indices of all member symmetry functions.

Additional Inherited Members
Protected Types inherited from nnp::SymGrp
typedef std::map< std::string, std::pair< std::string, std::string > >	PrintFormat

typedef std::vector< std::string >	PrintOrder

Static Protected Member Functions inherited from nnp::SymGrp
static PrintFormat const	initializePrintFormat ()
	Initialize static print format map for all possible parameters.

static PrintOrder const	initializePrintOrder ()
	Initialize static print order vector for all possible parameters.

Static Protected Attributes inherited from nnp::SymGrp
static PrintFormat const	printFormat = initializePrintFormat()
	Map of parameter format strings and empty strings.

static PrintOrder const	printOrder = initializePrintOrder()
	Vector of parameters in order of printing.

Detailed Description

Definition at line 29 of file SymGrpBaseCutoff.h.

Constructor & Destructor Documentation

◆ SymGrpBaseCutoff()

SymGrpBaseCutoff::SymGrpBaseCutoff	(	std::size_t	type,
		ElementMap const &	elementMap )

protected

Constructor, sets type.

Parameters

[in]	type	Type of symmetry functions grouped.
[in]	elementMap	Element Map used.

Definition at line 23 of file SymGrpBaseCutoff.cpp.

                                                                            :
    SymGrp(type, elementMap),
    rc         (0.0                    ),
    cutoffAlpha(0.0                    ),
    subtype    ("ct0"                  ),
    cutoffType (CutoffFunction::CT_HARD)
{
    // Add standard common parameter IDs to set.
    parametersCommon.insert("subtype");
    parametersCommon.insert("rc");
    parametersCommon.insert("alpha");
}

References cutoffAlpha, cutoffType, nnp::SymGrp::elementMap, nnp::SymGrp::parametersCommon, rc, subtype, nnp::SymGrp::SymGrp(), and nnp::SymGrp::type.

Referenced by nnp::SymGrpBaseExpAng::SymGrpBaseExpAng(), nnp::SymGrpExpAngnWeighted::SymGrpExpAngnWeighted(), nnp::SymGrpExpRad::SymGrpExpRad(), and nnp::SymGrpExpRadWeighted::SymGrpExpRadWeighted().

Here is the call graph for this function:

Here is the caller graph for this function:

Member Function Documentation

◆ getRc()

double nnp::SymGrpBaseCutoff::getRc ( ) const

Get private rc member variable.

Member Data Documentation

◆ rc

double nnp::SymGrpBaseCutoff::rc

protected

Cutoff radius \(r_c\) (common feature).

Definition at line 37 of file SymGrpBaseCutoff.h.

◆ cutoffAlpha

double nnp::SymGrpBaseCutoff::cutoffAlpha

protected

Cutoff function parameter \(\alpha\) (common feature).

Definition at line 39 of file SymGrpBaseCutoff.h.

◆ subtype

std::string nnp::SymGrpBaseCutoff::subtype

protected

Subtype string (specifies cutoff type) (common feature).

Definition at line 41 of file SymGrpBaseCutoff.h.

Referenced by nnp::SymGrpExpAngn::addMember(), nnp::SymGrpExpAngnWeighted::addMember(), nnp::SymGrpExpAngw::addMember(), nnp::SymGrpExpRad::addMember(), nnp::SymGrpExpRadWeighted::addMember(), nnp::SymGrpBaseExpAng::parameterLines(), nnp::SymGrpExpAngnWeighted::parameterLines(), nnp::SymGrpExpRad::parameterLines(), nnp::SymGrpExpRadWeighted::parameterLines(), and SymGrpBaseCutoff().

◆ fc

CutoffFunction nnp::SymGrpBaseCutoff::fc

protected

Cutoff function used by this symmetry function group.

Definition at line 43 of file SymGrpBaseCutoff.h.

Referenced by nnp::SymGrpExpAngn::addMember(), nnp::SymGrpExpAngnWeighted::addMember(), nnp::SymGrpExpAngw::addMember(), nnp::SymGrpExpRad::addMember(), nnp::SymGrpExpRadWeighted::addMember(), nnp::SymGrpExpAngn::calculate(), nnp::SymGrpExpAngnWeighted::calculate(), nnp::SymGrpExpAngw::calculate(), nnp::SymGrpExpRad::calculate(), and nnp::SymGrpExpRadWeighted::calculate().

◆ cutoffType

CutoffFunction::CutoffType nnp::SymGrpBaseCutoff::cutoffType

protected

Cutoff type used by this symmetry function group (common feature).

Definition at line 45 of file SymGrpBaseCutoff.h.

The documentation for this class was generated from the following files:

/home/runner/work/n2p2/n2p2/src/libnnp/SymGrpBaseCutoff.h
/home/runner/work/n2p2/n2p2/src/libnnp/SymGrpBaseCutoff.cpp

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ SymGrpBaseCutoff()

Member Function Documentation

◆ getRc()

Member Data Documentation

◆ rc

◆ cutoffAlpha

◆ subtype

◆ fc

◆ cutoffType