#include <SymGrpBaseExpAng.h>

Inheritance diagram for nnp::SymGrpBaseExpAng:

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Public Member Functions
virtual void	setScalingFactors ()
	Fill scalingFactors with values from member symmetry functions.

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

Public Member Functions inherited from nnp::SymGrpBaseCutoff
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	calculate (Atom &atom, bool const derivatives) const =0
	Calculate all symmetry functions of this group for one atom.

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
	SymGrpBaseExpAng (std::size_t type, ElementMap const &elementMap)
	Constructor, sets type.

virtual std::vector< SymFncBaseExpAng const * >	getMembers () const =0
	Get symmetry function members.

Protected Member Functions inherited from nnp::SymGrpBaseCutoff
	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
std::size_t	e1
	Element index of neighbor atom 1 (common feature).

std::size_t	e2
	Element index of neighbor atom 2 (common feature).

std::vector< bool >	calculateExp
	Vector indicating whether exponential term needs to be calculated.

std::vector< double >	factorNorm
	Vector containing precalculated normalizing factor for each zeta.

std::vector< double >	factorDeriv
	Vector containing precalculated normalizing factor for derivatives.

std::vector< bool >	useIntegerPow
	Vector containing values of all member symmetry functions.

std::vector< int >	zetaInt
	Vector containing values of all member symmetry functions.

std::vector< double >	eta
	Vector containing values of all member symmetry functions.

std::vector< double >	zeta
	Vector containing values of all member symmetry functions.

std::vector< double >	lambda
	Vector containing values of all member symmetry functions.

std::vector< double >	zetaLambda
	Vector containing values of all member symmetry functions.

std::vector< double >	rs
	Vector containing values of all member symmetry functions.

Protected Attributes inherited from nnp::SymGrpBaseCutoff
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 31 of file SymGrpBaseExpAng.h.

Constructor & Destructor Documentation

◆ SymGrpBaseExpAng()

SymGrpBaseExpAng::SymGrpBaseExpAng	(	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 30 of file SymGrpBaseExpAng.cpp.

                                                                            :
    SymGrpBaseCutoff(type, elementMap),
    e1(0),
    e2(0)
{
    parametersCommon.insert("e1");
    parametersCommon.insert("e2");
 
    parametersMember.insert("eta");
    parametersMember.insert("rs/rl");
    parametersMember.insert("lambda");
    parametersMember.insert("zeta");
    parametersMember.insert("calcexp");
}

References e1, e2, nnp::SymGrp::elementMap, nnp::SymGrp::parametersCommon, nnp::SymGrp::parametersMember, nnp::SymGrpBaseCutoff::SymGrpBaseCutoff(), and nnp::SymGrp::type.

Referenced by nnp::SymGrpExpAngn::SymGrpExpAngn(), and nnp::SymGrpExpAngw::SymGrpExpAngw().

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Member Function Documentation

◆ setScalingFactors()

void SymGrpBaseExpAng::setScalingFactors ( )

virtual

Fill scalingFactors with values from member symmetry functions.

Implements nnp::SymGrp.

Definition at line 45 of file SymGrpBaseExpAng.cpp.

{
    vector<SymFncBaseExpAng const*> members = getMembers();
 
    scalingFactors.resize(members.size(), 0.0);
    for (size_t i = 0; i < members.size(); i++)
    {
        scalingFactors.at(i) = members[i]->getScalingFactor();
        factorNorm.at(i) *= scalingFactors.at(i);
    }
 
    return;
}

References factorNorm, getMembers(), and nnp::SymGrp::scalingFactors.

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◆ parameterLines()

vector< string > SymGrpBaseExpAng::parameterLines ( ) const

virtual

Give symmetry function group parameters on multiple lines.

Returns: Vector of string containing symmetry function parameters lines.

Implements nnp::SymGrp.

Definition at line 59 of file SymGrpBaseExpAng.cpp.

{
    vector<string> v;
    vector<SymFncBaseExpAng const*> members = getMembers();
 
    v.push_back(strpr(getPrintFormatCommon().c_str(),
                      index + 1,
                      elementMap[ec].c_str(),
                      type,
                      subtype.c_str(),
                      elementMap[e1].c_str(),
                      elementMap[e2].c_str(),
                      rc / convLength,
                      cutoffAlpha));
 
    for (size_t i = 0; i < members.size(); ++i)
    {
        v.push_back(strpr(getPrintFormatMember().c_str(),
                          members[i]->getEta() * convLength * convLength,
                          members[i]->getRs() / convLength,
                          members[i]->getLambda(),
                          members[i]->getZeta(),
                          members[i]->getLineNumber() + 1,
                          i + 1,
                          members[i]->getIndex() + 1,
                          (int)calculateExp[i]));
    }
 
    return v;
}