Dihedral Class Reference

#include <interaction.hpp>

Public Member Functions
	Dihedral (const vector< flt > cosvals, const vector< flt > sinvals=vector< flt >(), bool usepow=true)
flt	dU_dcostheta (const flt theta) const
flt	energy (const Vec &diff1, const Vec &diff2, const Vec &diff3) const
flt	energy (flt ang) const
array< Vec, 4 >	forces (const Vec &diff1, const Vec &diff2, const Vec &diff3) const

Static Public Member Functions
static flt	get_cos (const Vec &diff1, const Vec &diff2, const Vec &diff3)
static flt	get_angle (const Vec &diff1, const Vec &diff2, const Vec &diff3)
static DihedralDerivs	dr_dcostheta (const Vec &diff1, const Vec &diff2, const Vec &diff3)
	Returns dr_i / d cos(θ) More...

Protected Member Functions
flt	dU_dcostheta_cos (const flt costheta) const

Protected Attributes
vector< flt >	cos_coefficients
vector< flt >	sincoeffs
bool	usepow

Constructor & Destructor Documentation

Dihedral::Dihedral	(	const vector< flt >	cosvals,
		const vector< flt >	sinvals = vector<flt>(),
		bool	usepow = true
	)

Member Function Documentation

DihedralDerivs Dihedral::dr_dcostheta ( const Vec &  diff1, const Vec &  diff2, const Vec &  diff3  )

static

Returns dr_i / d cos(θ)

flt Dihedral::dU_dcostheta

(

const flt

theta

)

const

flt Dihedral::dU_dcostheta_cos ( const flt  costheta ) const

protected

flt Dihedral::energy ( const Vec &  diff1, const Vec &  diff2, const Vec &  diff3  ) const

inline

flt Dihedral::energy

(

flt

ang

)

const

array< Vec, 4 > Dihedral::forces	(	const Vec &	diff1,
		const Vec &	diff2,
		const Vec &	diff3
	)		const

flt Dihedral::get_angle ( const Vec &  diff1, const Vec &  diff2, const Vec &  diff3  )

static

flt Dihedral::get_cos ( const Vec &  diff1, const Vec &  diff2, const Vec &  diff3  )

static

Member Data Documentation

vector<flt> Dihedral::cos_coefficients

protected

vector<flt> Dihedral::sincoeffs

protected

bool Dihedral::usepow

protected

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The documentation for this class was generated from the following files:

• src/interaction.hpp
• src/interaction.cpp