AngleValues Struct Reference

Stores harmonic angle equilibrium parameters. More...

#include <CharmmParameters.h>

Public Member Functions
	AngleValues (void)
	Constructs zero-valued angle parameters.
	AngleValues (const double kTheta, const double theta0)
	Constructs angle parameters from a force constant and angle.
	AngleValues (const AngleValues &other)=default
	Copies angle parameters.

Public Attributes
double	kTheta
double	theta0

Friends
std::ostream &	operator<< (std::ostream &output, const AngleValues &av)
	Writes the force constant and equilibrium angle plus a newline.

Detailed Description

Stores harmonic angle equilibrium parameters.

The represented potential is kTheta * (theta - theta0)^2 in the apoCHARMM bonded force backend.

Constructor & Destructor Documentation

AngleValues() [1/3]

AngleValues::AngleValues ( void  )

inline

Constructs zero-valued angle parameters.

Postcondition

kTheta == 0.0 and theta0 == 0.0.

AngleValues() [2/3]

AngleValues::AngleValues ( const double  kTheta, const double  theta0  )

inline

Constructs angle parameters from a force constant and angle.

Parameters

[in]	kTheta	Harmonic force constant in kcal mol^-1 radian^-2.
[in]	theta0	Equilibrium angle in radians.

Note

The constructor performs no range or finiteness validation.

AngleValues() [3/3]

AngleValues::AngleValues ( const AngleValues &  other )

default

Copies angle parameters.

Parameters

[in]

other

Value to copy.

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream &  output, const AngleValues &  av  )

friend

Writes the force constant and equilibrium angle plus a newline.

Parameters

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

Returns

output after the write.

Member Data Documentation

kTheta

double AngleValues::kTheta

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

theta0

double AngleValues::theta0

Equilibrium angle in radians.