BondValues Class Reference

Stores harmonic bond or Urey-Bradley equilibrium parameters. More...

#include <CharmmParameters.h>

Public Member Functions
	BondValues (void)
	Constructs zero-valued bond parameters.
	BondValues (const double kb, const double b0)
	Constructs bond parameters from a force constant and distance.
	BondValues (const BondValues &other)=default
	Copies bond parameters.

Public Attributes
double	kb
double	b0

Friends
std::ostream &	operator<< (std::ostream &output, const BondValues &bv)
	Writes the force constant and equilibrium distance plus a newline.

Detailed Description

Stores harmonic bond or Urey-Bradley equilibrium parameters.

The represented potential is kb * (r - b0)^2 in the apoCHARMM bonded force backend.

Constructor & Destructor Documentation

BondValues() [1/3]

BondValues::BondValues ( void  )

inline

Constructs zero-valued bond parameters.

Postcondition

kb == 0.0 and b0 == 0.0.

BondValues() [2/3]

BondValues::BondValues ( const double  kb, const double  b0  )

inline

Constructs bond parameters from a force constant and distance.

Parameters

[in]	kb	Harmonic force constant in kcal mol^-1 angstrom^-2.
[in]	b0	Equilibrium distance in angstroms.

Note

The constructor performs no range or finiteness validation.

BondValues() [3/3]

BondValues::BondValues ( const BondValues &  other )

default

Copies bond parameters.

Parameters

[in]

other

Value to copy.

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream &  output, const BondValues &  bv  )

friend

Writes the force constant and equilibrium distance plus a newline.

Parameters

[in,out]	output	Stream that receives the text.
[in]	bv	Bond parameters to write.

Returns

output after the write.

Member Data Documentation

b0

double BondValues::b0

Equilibrium distance in angstroms.

kb

double BondValues::kb

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