AngleKey Struct Reference

Stores an ordered triple of CHARMM atom-type names for angle lookup. More...

#include <CharmmParameters.h>

Public Member Functions
	AngleKey (const std::string &iatom, const std::string &jatom, const std::string &katom)
	Constructs an angle key from three atom-type names.
bool	operator== (const AngleKey &other) const
	Returns whether two ordered angle keys are equal.

Public Attributes
std::string	atom1
std::string	atom2
std::string	atom3

Friends
bool	operator< (const AngleKey &first, const AngleKey &second)
	Orders angle keys in descending lexicographic atom-type order.
std::ostream &	operator<< (std::ostream &output, const AngleKey &key)
	Writes the three atom-type names followed by a trailing space.

Detailed Description

Stores an ordered triple of CHARMM atom-type names for angle lookup.

The parser canonicalizes an angle by sorting its outer atom types before it constructs this value. Direct construction performs no sorting or case conversion.

Constructor & Destructor Documentation

AngleKey()

AngleKey::AngleKey ( const std::string &  iatom, const std::string &  jatom, const std::string &  katom  )

inline

Constructs an angle key from three atom-type names.

Parameters

[in]	iatom	First outer atom-type name to copy.
[in]	jatom	Central atom-type name to copy.
[in]	katom	Second outer atom-type name to copy.

Exceptions

std::bad_alloc

If copying an atom-type name requires an allocation that fails.

Member Function Documentation

operator==()

bool AngleKey::operator== ( const AngleKey &  other ) const

inline

Returns whether two ordered angle keys are equal.

Parameters

[in]

other

Key to compare with this key.

Returns

true when all three names match in the same order; otherwise, false.

Friends And Related Symbol Documentation

operator<

bool operator< ( const AngleKey &  first, const AngleKey &  second  )

friend

Orders angle keys in descending lexicographic atom-type order.

Parameters

[in]	first	Left key to compare.
[in]	second	Right key to compare.

Returns

true when first sorts before second by descending atom1, atom2, and then atom3.

operator<<

std::ostream & operator<< ( std::ostream &  output, const AngleKey &  key  )

friend

Writes the three atom-type names followed by a trailing space.

Parameters

[in,out]	output	Stream that receives the text.
[in]	key	Angle key to write.

Returns

output after the write.

Member Data Documentation

atom1

std::string AngleKey::atom1

Stores the first outer atom-type name exactly as supplied.

atom2

std::string AngleKey::atom2

Stores the central atom-type name exactly as supplied.

atom3

std::string AngleKey::atom3

Stores the second outer atom-type name exactly as supplied.