DihedralValues Struct Reference

Stores one CHARMM proper-dihedral Fourier term. More...

#include <CharmmParameters.h>

Public Member Functions
	DihedralValues (void)
	Constructs a zero-valued proper-dihedral term.
	DihedralValues (const double kChi, const int n, const double delta)
	Constructs a proper-dihedral Fourier term.
	DihedralValues (const DihedralValues &other)=default
	Copies a proper-dihedral term.

Public Attributes
double	kChi
double	delta
int	n

Friends
std::ostream &	operator<< (std::ostream &output, const DihedralValues &dv)
	Writes the amplitude, phase, and multiplicity plus a newline.

Detailed Description

Stores one CHARMM proper-dihedral Fourier term.

The represented potential is kChi * (1 + cos(n * phi - delta)). The parser accepts any representable integer multiplicity, but the packed CUDA continuation encoding assumes a positive terminal multiplicity.

Constructor & Destructor Documentation

DihedralValues() [1/3]

DihedralValues::DihedralValues ( void  )

inline

Constructs a zero-valued proper-dihedral term.

Postcondition

kChi == 0.0, delta == 0.0, and n == 0.

DihedralValues() [2/3]

DihedralValues::DihedralValues ( const double  kChi, const int  n, const double  delta  )

inline

Constructs a proper-dihedral Fourier term.

Parameters

[in]	kChi	Fourier amplitude in kcal mol^-1.
[in]	n	Dimensionless integer multiplicity.
[in]	delta	Phase offset in degrees.

Note

The constructor performs no range or finiteness validation.

DihedralValues() [3/3]

DihedralValues::DihedralValues ( const DihedralValues &  other )

default

Copies a proper-dihedral term.

Parameters

[in]

other

Value to copy.

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream &  output, const DihedralValues &  dv  )

friend

Writes the amplitude, phase, and multiplicity plus a newline.

Parameters

[in,out]	output	Stream that receives the text.
[in]	dv	Proper-dihedral term to write.

Returns

output after the write.

Member Data Documentation

delta

double DihedralValues::delta

Phase offset in degrees.

kChi

double DihedralValues::kChi

Fourier amplitude in kcal mol^-1.

n

int DihedralValues::n

Dimensionless integer multiplicity.