#include <SymGrp.h>

Inheritance diagram for nnp::SymGrp:

Collaboration diagram for nnp::SymGrp:

[legend]

Public Member Functions
virtual	~SymGrp ()
	Virtual destructor. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Protected Types
typedef std::map< std::string, std::pair< std::string, std::string > >	PrintFormat

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

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

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

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

Static Protected Member Functions
static PrintFormat const	initializePrintFormat ()
	Initialize static print format map for all possible parameters. More...

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

Protected Attributes
std::size_t	type
	Symmetry function type. More...

ElementMap	elementMap
	Copy of element map. More...

std::size_t	index
	Symmetry function group index. More...

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

double	convLength
	Data set normalization length conversion factor. More...

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

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

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

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

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

Static Protected Attributes
static PrintFormat const	printFormat = initializePrintFormat()
	Map of parameter format strings and empty strings. More...

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

Detailed Description

Definition at line 32 of file SymGrp.h.

Member Typedef Documentation

◆ PrintFormat

typedef std::map<std::string, std::pair<std::string, std::string> > nnp::SymGrp::PrintFormat

protected

Definition at line 103 of file SymGrp.h.

◆ PrintOrder

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

protected

Definition at line 104 of file SymGrp.h.

Constructor & Destructor Documentation

◆ ~SymGrp()

virtual nnp::SymGrp::~SymGrp ( )

inlinevirtual

Virtual destructor.

Definition at line 37 of file SymGrp.h.

37{};

◆ SymGrp()

SymGrp::SymGrp	(	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 27 of file SymGrp.cpp.

                                                        :
    type       (type      ),
    elementMap (elementMap),
    index      (0         ),
    ec         (0         ),
    convLength (1.0       )
{
    // Add standard common parameter IDs to set.
    parametersCommon.insert("index");
    parametersCommon.insert("type");
    parametersCommon.insert("ec");
 
    // Add standard member parameter IDs to set.
    parametersMember.insert("lineNumber");
    parametersMember.insert("mindex");
    parametersMember.insert("sfindex");
}

References parametersCommon, and parametersMember.

Member Function Documentation

◆ operator==()

virtual bool nnp::SymGrp::operator== ( SymGrp const & rhs ) const

pure virtual

Overload == operator.

Implemented in nnp::SymGrpCompAngn, nnp::SymGrpCompAngnWeighted, nnp::SymGrpCompAngw, nnp::SymGrpCompAngwWeighted, nnp::SymGrpCompRad, nnp::SymGrpCompRadWeighted, nnp::SymGrpExpAngn, nnp::SymGrpExpAngnWeighted, nnp::SymGrpExpAngw, nnp::SymGrpExpRad, and nnp::SymGrpExpRadWeighted.

◆ operator<()

virtual bool nnp::SymGrp::operator< ( SymGrp const & rhs ) const

pure virtual

Overload < operator.

Implemented in nnp::SymGrpCompAngn, nnp::SymGrpCompAngnWeighted, nnp::SymGrpCompAngw, nnp::SymGrpCompAngwWeighted, nnp::SymGrpCompRad, nnp::SymGrpCompRadWeighted, nnp::SymGrpExpAngn, nnp::SymGrpExpAngnWeighted, nnp::SymGrpExpAngw, nnp::SymGrpExpRad, and nnp::SymGrpExpRadWeighted.

◆ operator!=()

bool nnp::SymGrp::operator!= ( SymGrp const & rhs ) const

inline

Overload != operator.

Definition at line 158 of file SymGrp.h.

{
    return !((*this) == rhs);
}

◆ operator>()

bool nnp::SymGrp::operator> ( SymGrp const & rhs ) const

inline

Overload > operator.

Definition at line 163 of file SymGrp.h.

{
    return rhs < (*this);
}

◆ operator<=()

bool nnp::SymGrp::operator<= ( SymGrp const & rhs ) const

inline

Overload <= operator.

Definition at line 168 of file SymGrp.h.

{
    return !((*this) > rhs);
}

◆ operator>=()

bool nnp::SymGrp::operator>= ( SymGrp const & rhs ) const

inline

Overload >= operator.

Definition at line 173 of file SymGrp.h.

{
    return !((*this) < rhs);
}

◆ addMember()

virtual bool nnp::SymGrp::addMember ( SymFnc const *const symmetryFunction )

pure virtual

Potentially add a member to group.

Parameters

[in] symmetryFunction Candidate symmetry function.

Returns: If addition was successful.

If symmetry function is compatible with common feature list its pointer will be added to the members vector.

Implemented in nnp::SymGrpCompAngn, nnp::SymGrpCompAngnWeighted, nnp::SymGrpCompAngw, nnp::SymGrpCompAngwWeighted, nnp::SymGrpCompRad, nnp::SymGrpCompRadWeighted, nnp::SymGrpExpAngn, nnp::SymGrpExpAngnWeighted, nnp::SymGrpExpAngw, nnp::SymGrpExpRad, and nnp::SymGrpExpRadWeighted.

◆ sortMembers()

virtual void nnp::SymGrp::sortMembers ( )

pure virtual

Sort member symmetry functions.

Also allocate and precalculate additional stuff.

Implemented in nnp::SymGrpCompAngn, nnp::SymGrpCompAngnWeighted, nnp::SymGrpCompAngw, nnp::SymGrpCompAngwWeighted, nnp::SymGrpCompRad, nnp::SymGrpCompRadWeighted, nnp::SymGrpExpAngn, nnp::SymGrpExpAngnWeighted, nnp::SymGrpExpAngw, nnp::SymGrpExpRad, and nnp::SymGrpExpRadWeighted.

◆ setScalingFactors()

virtual void nnp::SymGrp::setScalingFactors ( )

pure virtual

Fill scalingFactors with values from member symmetry functions.

Implemented in nnp::SymGrpBaseCompAng, nnp::SymGrpBaseCompAngWeighted, nnp::SymGrpBaseExpAng, nnp::SymGrpCompRad, nnp::SymGrpCompRadWeighted, nnp::SymGrpExpAngnWeighted, nnp::SymGrpExpRad, and nnp::SymGrpExpRadWeighted.

◆ calculate()

virtual void nnp::SymGrp::calculate	(	Atom &	atom,
		bool const	derivatives
	)		const

pure virtual

Calculate all symmetry functions of this group for one atom.

Parameters

[in,out]	atom	Atom for which symmetry functions are caluclated.
[in]	derivatives	If also symmetry function derivatives will be calculated and saved.

Implemented in nnp::SymGrpCompAngn, nnp::SymGrpCompAngnWeighted, nnp::SymGrpCompAngw, nnp::SymGrpCompAngwWeighted, nnp::SymGrpCompRad, nnp::SymGrpCompRadWeighted, nnp::SymGrpExpAngn, nnp::SymGrpExpAngnWeighted, nnp::SymGrpExpAngw, nnp::SymGrpExpRad, and nnp::SymGrpExpRadWeighted.

◆ parameterLines()

virtual std::vector< std::string > nnp::SymGrp::parameterLines ( ) const

pure virtual

Give symmetry function group parameters on multiple lines.

Returns: Vector of string containing symmetry function parameters lines.

Implemented in nnp::SymGrpBaseCompAng, nnp::SymGrpBaseCompAngWeighted, nnp::SymGrpBaseExpAng, nnp::SymGrpCompRad, nnp::SymGrpCompRadWeighted, nnp::SymGrpExpAngnWeighted, nnp::SymGrpExpRad, and nnp::SymGrpExpRadWeighted.

◆ setIndex()

void nnp::SymGrp::setIndex ( std::size_t index )

inline

Set private index member variable.

Parameters

[in] index Index number of symmetry function group.

Definition at line 178 of file SymGrp.h.

{
    this->index = index;
    return;
}

References index.

◆ getIndex()

std::size_t nnp::SymGrp::getIndex ( ) const

inline

Get private index member variable.

Definition at line 184 of file SymGrp.h.

184{ return index; }

References index.

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◆ getType()

std::size_t nnp::SymGrp::getType ( ) const

inline

Get private type member variable.

Definition at line 185 of file SymGrp.h.

185{ return type; }

References type.

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◆ getEc()

std::size_t nnp::SymGrp::getEc ( ) const

inline

Get private ec member variable.

Definition at line 186 of file SymGrp.h.

186{ return ec; }

References ec.

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◆ initializePrintFormat()

SymGrp::PrintFormat const SymGrp::initializePrintFormat ( )

staticprotected

Initialize static print format map for all possible parameters.

Definition at line 45 of file SymGrp.cpp.

{
    PrintFormat pf;
 
    pf["index"]       = make_pair("%4zu"  , string(4,  ' '));
    pf["ec"]          = make_pair("%2s"   , string(2,  ' '));
    pf["type"]        = make_pair("%2zu"  , string(2,  ' '));
    pf["subtype"]     = make_pair("%4s"   , string(4,  ' '));
    pf["e1"]          = make_pair("%2s"   , string(2,  ' '));
    pf["e2"]          = make_pair("%2s"   , string(2,  ' '));
    pf["eta"]         = make_pair("%9.3E" , string(9,  ' '));
    pf["rs/rl"]       = make_pair("%10.3E", string(10, ' '));
    pf["rc"]          = make_pair("%10.3E", string(10, ' '));
    pf["angleLeft"]   = make_pair("%6.1f" , string(6,  ' '));
    pf["angleRight"]  = make_pair("%6.1f" , string(6,  ' '));
    pf["lambda"]      = make_pair("%2.0f" , string(2,  ' '));
    pf["zeta"]        = make_pair("%4.1f" , string(4,  ' '));
    pf["alpha"]       = make_pair("%4.2f" , string(4,  ' '));
    pf["lineNumber"]  = make_pair("%5zu"  , string(5,  ' '));
    pf["mindex"]      = make_pair("%4zu"  , string(4,  ' '));
    pf["sfindex"]     = make_pair("%4zu"  , string(4,  ' '));
    pf["calcexp"]     = make_pair("%1d"   , string(1,  ' '));
 
    return pf;
}

◆ initializePrintOrder()

SymGrp::PrintOrder const SymGrp::initializePrintOrder ( )

staticprotected

Initialize static print order vector for all possible parameters.

Definition at line 71 of file SymGrp.cpp.

{
    vector<string> po;
 
    po.push_back("index"     );
    po.push_back("ec"        );
    po.push_back("type"      );
    po.push_back("subtype"   );
    po.push_back("e1"        );
    po.push_back("e2"        );
    po.push_back("eta"       );
    po.push_back("rs/rl"     );
    po.push_back("rc"        );
    po.push_back("angleLeft" );
    po.push_back("angleRight");
    po.push_back("lambda"    );
    po.push_back("zeta"      );
    po.push_back("alpha"     );
    po.push_back("lineNumber");
    po.push_back("mindex"    );
    po.push_back("sfindex"   );
    po.push_back("calcexp"   );
 
    return po;
}

◆ getPrintFormatCommon()

string SymGrp::getPrintFormatCommon ( ) const

protected

Get common parameter line format string.

Returns: C-style format string.

Definition at line 97 of file SymGrp.cpp.

{
    string s;
 
    for (PrintOrder::const_iterator it = printOrder.begin();
         it != printOrder.end(); ++it)
    {
        // If common parameter is present add format string.
        if (parametersCommon.find(*it) != parametersCommon.end())
        {
            s += safeFind(printFormat, (*it)).first + ' ';
        }
        // Else if member parameter is present add star marker.
        else if (parametersMember.find(*it) != parametersMember.end())
        {
            string t = safeFind(printFormat, (*it)).second;
            if (t.size () > 0)  t.resize (t.size () - 1);
            t += '*';
            s += t + ' ';
        }
        // Else add just enough empty spaces.
        else 
        {
            s += safeFind(printFormat, (*it)).second + ' ';
        }
    }
    // Remove extra space at the end.
    if (s.size () > 0)  s.resize (s.size () - 1);
    s += '\n';
 
    return s;
}

References parametersCommon, parametersMember, printFormat, printOrder, and nnp::safeFind().

Referenced by nnp::SymGrpBaseCompAng::parameterLines(), nnp::SymGrpBaseCompAngWeighted::parameterLines(), nnp::SymGrpBaseExpAng::parameterLines(), nnp::SymGrpCompRad::parameterLines(), nnp::SymGrpCompRadWeighted::parameterLines(), nnp::SymGrpExpAngnWeighted::parameterLines(), nnp::SymGrpExpRad::parameterLines(), and nnp::SymGrpExpRadWeighted::parameterLines().

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◆ getPrintFormatMember()

string SymGrp::getPrintFormatMember ( ) const

protected

Get member parameter line format string.

Returns: C-style format string.

Definition at line 130 of file SymGrp.cpp.

{
    string s;
 
    for (PrintOrder::const_iterator it = printOrder.begin();
         it != printOrder.end(); ++it)
    {
        // If common parameter is present add format string.
        if (parametersMember.find(*it) != parametersMember.end())
        {
            s += safeFind(printFormat, (*it)).first + ' ';
        }
        // Else if member parameter is present add star marker.
        else if (parametersCommon.find(*it) != parametersCommon.end())
        {
            string t = safeFind(printFormat, (*it)).second;
            if (t.size () > 0)  t.resize (t.size () - 1);
            t += '-';
            s += t + ' ';
        }
        // Else add just enough empty spaces.
        else 
        {
            s += safeFind(printFormat, (*it)).second + ' ';
        }
    }
    // Remove extra space at the end.
    if (s.size () > 0)  s.resize (s.size () - 1);
    s += '\n';
 
    return s;
}

References parametersCommon, parametersMember, printFormat, printOrder, and nnp::safeFind().

Referenced by nnp::SymGrpBaseCompAng::parameterLines(), nnp::SymGrpBaseCompAngWeighted::parameterLines(), nnp::SymGrpBaseExpAng::parameterLines(), nnp::SymGrpCompRad::parameterLines(), nnp::SymGrpCompRadWeighted::parameterLines(), nnp::SymGrpExpAngnWeighted::parameterLines(), nnp::SymGrpExpRad::parameterLines(), and nnp::SymGrpExpRadWeighted::parameterLines().

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Member Data Documentation

◆ type

std::size_t nnp::SymGrp::type

protected

Symmetry function type.

Definition at line 106 of file SymGrp.h.

◆ elementMap

ElementMap nnp::SymGrp::elementMap

protected

Copy of element map.

Definition at line 108 of file SymGrp.h.

Referenced by nnp::SymGrpCompAngnWeighted::calculate(), nnp::SymGrpCompAngwWeighted::calculate(), nnp::SymGrpCompRadWeighted::calculate(), nnp::SymGrpExpAngnWeighted::calculate(), nnp::SymGrpExpRadWeighted::calculate(), nnp::SymGrpBaseCompAng::parameterLines(), nnp::SymGrpBaseCompAngWeighted::parameterLines(), nnp::SymGrpBaseExpAng::parameterLines(), nnp::SymGrpCompRad::parameterLines(), nnp::SymGrpCompRadWeighted::parameterLines(), nnp::SymGrpExpAngnWeighted::parameterLines(), nnp::SymGrpExpRad::parameterLines(), and nnp::SymGrpExpRadWeighted::parameterLines().

◆ index

std::size_t nnp::SymGrp::index

protected

Symmetry function group index.

Definition at line 110 of file SymGrp.h.

Referenced by getIndex(), nnp::SymGrpBaseCompAng::parameterLines(), nnp::SymGrpBaseCompAngWeighted::parameterLines(), nnp::SymGrpBaseExpAng::parameterLines(), nnp::SymGrpCompRad::parameterLines(), nnp::SymGrpCompRadWeighted::parameterLines(), nnp::SymGrpExpAngnWeighted::parameterLines(), nnp::SymGrpExpRad::parameterLines(), nnp::SymGrpExpRadWeighted::parameterLines(), and setIndex().

◆ ec

std::size_t nnp::SymGrp::ec

protected

Element index of center atom (common feature).

Definition at line 112 of file SymGrp.h.

◆ convLength

double nnp::SymGrp::convLength

protected

Data set normalization length conversion factor.

Definition at line 114 of file SymGrp.h.

◆ memberIndex

std::vector<size_t> nnp::SymGrp::memberIndex

protected

Vector containing indices of all member symmetry functions.

Definition at line 116 of file SymGrp.h.

◆ scalingFactors

std::vector<double> nnp::SymGrp::scalingFactors

protected

Scaling factors of all member symmetry functions.

Definition at line 118 of file SymGrp.h.

◆ parametersCommon

std::set<std::string> nnp::SymGrp::parametersCommon

protected

Set of common parameters IDs.

Definition at line 120 of file SymGrp.h.

Referenced by getPrintFormatCommon(), getPrintFormatMember(), SymGrp(), nnp::SymGrpBaseComp::SymGrpBaseComp(), nnp::SymGrpBaseCompAng::SymGrpBaseCompAng(), nnp::SymGrpBaseCutoff::SymGrpBaseCutoff(), nnp::SymGrpBaseExpAng::SymGrpBaseExpAng(), nnp::SymGrpCompRad::SymGrpCompRad(), and nnp::SymGrpExpRad::SymGrpExpRad().

◆ parametersMember

std::set<std::string> nnp::SymGrp::parametersMember

protected

Set of common parameters IDs.

Definition at line 122 of file SymGrp.h.

Referenced by getPrintFormatCommon(), getPrintFormatMember(), SymGrp(), nnp::SymGrpBaseComp::SymGrpBaseComp(), nnp::SymGrpBaseCompAng::SymGrpBaseCompAng(), nnp::SymGrpBaseCompAngWeighted::SymGrpBaseCompAngWeighted(), nnp::SymGrpBaseExpAng::SymGrpBaseExpAng(), nnp::SymGrpExpAngnWeighted::SymGrpExpAngnWeighted(), nnp::SymGrpExpRad::SymGrpExpRad(), and nnp::SymGrpExpRadWeighted::SymGrpExpRadWeighted().

◆ memberIndexPerElement

std::vector<std::vector<std::size_t> > nnp::SymGrp::memberIndexPerElement

protected

Vector containing per-element indices of all member symmetry functions.

Definition at line 124 of file SymGrp.h.

◆ printFormat

SymGrp::PrintFormat const SymGrp::printFormat = initializePrintFormat()

staticprotected

Map of parameter format strings and empty strings.

Definition at line 126 of file SymGrp.h.

Referenced by getPrintFormatCommon(), and getPrintFormatMember().

◆ printOrder

SymGrp::PrintOrder const SymGrp::printOrder = initializePrintOrder()

staticprotected

Vector of parameters in order of printing.

Definition at line 128 of file SymGrp.h.

Referenced by getPrintFormatCommon(), and getPrintFormatMember().

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

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

Public Member Functions

Protected Types

Protected Member Functions

Static Protected Member Functions

Protected Attributes

Static Protected Attributes

Detailed Description

Member Typedef Documentation

◆ PrintFormat

◆ PrintOrder

Constructor & Destructor Documentation

◆ ~SymGrp()

◆ SymGrp()

Member Function Documentation

◆ operator==()

◆ operator<()

◆ operator!=()

◆ operator>()

◆ operator<=()

◆ operator>=()

◆ addMember()

◆ sortMembers()

◆ setScalingFactors()

◆ calculate()

◆ parameterLines()

◆ setIndex()

◆ getIndex()

◆ getType()

◆ getEc()

◆ initializePrintFormat()

◆ initializePrintOrder()

◆ getPrintFormatCommon()

◆ getPrintFormatMember()

Member Data Documentation

◆ type

◆ elementMap

◆ index

◆ ec

◆ convLength

◆ memberIndex

◆ scalingFactors

◆ parametersCommon

◆ parametersMember

◆ memberIndexPerElement

◆ printFormat

◆ printOrder