Stores a pair-specific CHARMM NBFIX override. More...

#include <CharmmParameters.h>

Public Attributes
std::string	atom1

double	emin

Friends
std::ostream &	operator<< (std::ostream &output, const NBFixParameters &nbfix)
	Writes atom types and all regular and 1-4 values plus a newline.

Detailed Description

Stores a pair-specific CHARMM NBFIX override.

Parsing canonicalizes atom1 and atom2, stores non-negative well-depth magnitudes, and copies the regular values into the 1-4 fields when the input omits explicit 1-4 values. The aggregate itself performs no canonicalization or validation.

Warning: Default-initializing this type leaves emin, rmin, emin14, and rmin14 indeterminate. Value-initialize the object or initialize all six members before reading it.

Friends And Related Symbol Documentation

◆ operator<<

std::ostream & operator<<	(	std::ostream &	output,
		const NBFixParameters &	nbfix
	)

friend

Writes atom types and all regular and 1-4 values plus a newline.

Parameters

[in,out]	output	Stream that receives the text.
[in]	nbfix	NBFIX override to write.

Returns: output after the write.

Member Data Documentation

◆ atom1

std::string NBFixParameters::atom1

Stores the first and second atom-type names. Parser output is canonical.

◆ emin

double NBFixParameters::emin

Stores regular well depth in kcal mol^-1, regular minimum distance in angstroms, 1-4 well depth in kcal mol^-1, and 1-4 minimum distance in angstroms, respectively.