DihedralKey Struct Reference

Stores an ordered quartet of CHARMM atom types for torsion lookup. More...

#include <CharmmParameters.h>

Public Member Functions
	DihedralKey (const std::string &iatom, const std::string &jatom, const std::string &katom, const std::string &latom)
	Constructs a torsion key from four atom-type names.
bool	operator== (const DihedralKey &other) const
	Returns whether two ordered torsion keys are equal.

Public Attributes
std::string	atom1
std::string	atom2
std::string	atom3
std::string	atom4

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

Detailed Description

Stores an ordered quartet of CHARMM atom types for torsion lookup.

The parameter parser canonicalizes forward and reverse atom-type order before constructing this value. Direct construction performs no canonicalization or case conversion. The name X is used by wildcard matching code.

Constructor & Destructor Documentation

DihedralKey()

DihedralKey::DihedralKey ( const std::string &  iatom, const std::string &  jatom, const std::string &  katom, const std::string &  latom  )

inline

Constructs a torsion key from four atom-type names.

Parameters

[in]	iatom	First atom-type name to copy.
[in]	jatom	Second atom-type name to copy.
[in]	katom	Third atom-type name to copy.
[in]	latom	Fourth 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 DihedralKey::operator== ( const DihedralKey &  other ) const

inline

Returns whether two ordered torsion keys are equal.

Parameters

[in]

other

Key to compare with this key.

Returns

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

Friends And Related Symbol Documentation

operator<

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

friend

Orders torsion 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, atom3, and then atom4.

operator<<

std::ostream & operator<< ( std::ostream &  output, const DihedralKey &  dk  )

friend

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

Parameters

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

Returns

output after the write.

Member Data Documentation

atom1

std::string DihedralKey::atom1

Stores the first atom-type name exactly as supplied.

atom2

std::string DihedralKey::atom2

Stores the second atom-type name exactly as supplied.

atom3

std::string DihedralKey::atom3

Stores the third atom-type name exactly as supplied.

atom4

std::string DihedralKey::atom4

Stores the fourth atom-type name exactly as supplied.