VdwParameters Class Reference

Stores one atom type's CHARMM Lennard-Jones parameters. More...

#include <CharmmParameters.h>

Public Member Functions
	VdwParameters (void)
	Constructs zero-valued Lennard-Jones parameters.
	VdwParameters (const double eps, const double rm2)
	Constructs Lennard-Jones parameters.

Public Attributes
double	epsilon
double	rmin_2

Friends
std::ostream &	operator<< (std::ostream &output, const VdwParameters &vdw)
	Writes the well depth and half-distance plus a newline.

Detailed Description

Stores one atom type's CHARMM Lennard-Jones parameters.

The parser stores values exactly as represented in a NONBONDED record. It performs no physical-range or sign validation.

Constructor & Destructor Documentation

VdwParameters() [1/2]

VdwParameters::VdwParameters ( void  )

inline

Constructs zero-valued Lennard-Jones parameters.

Postcondition

epsilon == 0.0 and rmin_2 == 0.0.

VdwParameters() [2/2]

VdwParameters::VdwParameters ( const double  eps, const double  rm2  )

inline

Constructs Lennard-Jones parameters.

Parameters

[in]	eps	Well-depth value in kcal mol^-1 as written in the CHARMM parameter record.
[in]	rm2	Half of the minimum-energy pair distance in angstroms.

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream &  output, const VdwParameters &  vdw  )

friend

Writes the well depth and half-distance plus a newline.

Parameters

[in,out]	output	Stream that receives the text.
[in]	vdw	Lennard-Jones parameters to write.

Returns

output after the write.

Member Data Documentation

epsilon

double VdwParameters::epsilon

Well-depth value in kcal mol^-1 as parsed.

rmin_2

double VdwParameters::rmin_2

Half of the minimum-energy pair distance in angstroms.