ImDihedralValues Struct Reference

Stores one CHARMM harmonic improper-dihedral parameter record. More...

#include <CharmmParameters.h>

Public Member Functions
	ImDihedralValues (void)
	Constructs zero-valued improper-dihedral parameters.
	ImDihedralValues (const double kPsi, const double psi0)
	Constructs harmonic improper-dihedral parameters.
	ImDihedralValues (const ImDihedralValues &other)=default
	Copies improper-dihedral parameters.

Public Attributes
double	kPsi
double	psi0

Friends
std::ostream &	operator<< (std::ostream &output, const ImDihedralValues &idv)
	Writes the force constant and phase plus a newline.

Detailed Description

Stores one CHARMM harmonic improper-dihedral parameter record.

The intended potential is kPsi * (psi - psi0)^2. The parser stores the phase in degrees without conversion. See CharmmParameters for the current packed-backend limitation.

Constructor & Destructor Documentation

ImDihedralValues() [1/3]

ImDihedralValues::ImDihedralValues ( void  )

inline

Constructs zero-valued improper-dihedral parameters.

Postcondition

kPsi == 0.0 and psi0 == 0.0.

ImDihedralValues() [2/3]

ImDihedralValues::ImDihedralValues ( const double  kPsi, const double  psi0  )

inline

Constructs harmonic improper-dihedral parameters.

Parameters

[in]	kPsi	Harmonic force constant in kcal mol^-1 radian^-2.
[in]	psi0	Equilibrium improper angle in degrees as stored by the parser.

Note

The constructor performs no range or finiteness validation.

ImDihedralValues() [3/3]

ImDihedralValues::ImDihedralValues ( const ImDihedralValues &  other )

default

Copies improper-dihedral parameters.

Parameters

[in]

other

Value to copy.

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream &  output, const ImDihedralValues &  idv  )

friend

Writes the force constant and phase plus a newline.

Parameters

[in,out]	output	Stream that receives the text.
[in]	idv	Improper-dihedral parameters to write.

Returns

output after the write.

Member Data Documentation

kPsi

double ImDihedralValues::kPsi

Harmonic force constant in kcal mol^-1 radian^-2.

psi0

double ImDihedralValues::psi0

Equilibrium improper angle in degrees as parsed.