ProtoMol - an object-oriented component based framework for Molecular Dynamics simulations.

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ProtoMol::Grid< TInterpolation > Class Template Reference

#include <Grid.h>

List of all members.

Public Member Functions
	Grid ()
	~Grid ()
void	anterpolateCharge (Real q, const Vector3D &coord, unsigned int index)
void	fftBack ()
Real	scalarSum (ScalarStructure *energies)
Real	scalarSum (ScalarStructure *energies, unsigned int block, unsigned int nBlocks)
void	fftForward ()
void	interpolateForce (Real q, unsigned int index, Vector3D &force)
void	initialize (Real width, Real length, Real height, Real alpha, unsigned int nx, unsigned int ny, unsigned int nz, unsigned int interOrder, unsigned int atomCount)
void	clear ()
void	getQ (Real *&begin, Real *&end)
void	print ()
Private Member Functions
void	dftmod (unsigned int order, unsigned int n, Real *interpolation, Real *interpolationMod)
Private Attributes
Array< zomplex, 3 >	myQ
Array< zomplex, 3 >	myQTmp
unsigned int	myNX
unsigned int	myNY
unsigned int	myNZ
int	myNXOffset
int	myNYOffset
int	myNZOffset
Real	myWidth
Real	myLength
Real	myHeight
Real	myWidthr
Real	myLengthr
Real	myHeightr
Real	myV
Real	myHX
Real	myHY
Real	myHZ
Real	myHXr
Real	myHYr
Real	myHZr
Real	myAlpha
std::vector< Int3D >	myScaledParticleIntPositions
std::vector< Interpolation3D >	myInterpolations
Real *	myInerpolationModX
Real *	myInerpolationModY
Real *	myInerpolationModZ
Real *	myExpX
Real *	myExpY
Real *	myExpZ
unsigned int	myInterOrder
FFTComplex	myFFT
unsigned int	myAtomCount
Real	myFac

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Detailed Description

template<class TInterpolation>
class ProtoMol::Grid< TInterpolation >

A simple Grid class using T as interpolation scheme, assuming periodic boundary conditions.

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Constructor & Destructor Documentation

template<class TInterpolation> ProtoMol::Grid< TInterpolation >::Grid (   )

template<class TInterpolation> ProtoMol::Grid< TInterpolation >::~Grid (   )

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Member Function Documentation

template<class TInterpolation> void ProtoMol::Grid< TInterpolation >::anterpolateCharge (  Real  q, const Vector3D &  coord, unsigned int  index )  [inline]

template<class TInterpolation> void ProtoMol::Grid< TInterpolation >::clear (   )

template<class TInterpolation> void ProtoMol::Grid< TInterpolation >::dftmod (  unsigned int  order, unsigned int  n, Real *  interpolation, Real *  interpolationMod )  [private]

template<class TInterpolation> void ProtoMol::Grid< TInterpolation >::fftBack (   )  [inline]

template<class TInterpolation> void ProtoMol::Grid< TInterpolation >::fftForward (   )  [inline]

template<class TInterpolation> void ProtoMol::Grid< TInterpolation >::getQ (  Real *&  begin, Real *&  end )  [inline]

template<class TInterpolation> void ProtoMol::Grid< TInterpolation >::initialize (  Real  width, Real  length, Real  height, Real  alpha, unsigned int  nx, unsigned int  ny, unsigned int  nz, unsigned int  interOrder, unsigned int  atomCount )

template<class TInterpolation> void ProtoMol::Grid< TInterpolation >::interpolateForce (  Real  q, unsigned int  index, Vector3D &  force )  [inline]

template<class TInterpolation> void ProtoMol::Grid< TInterpolation >::print (   )

template<class TInterpolation> Real ProtoMol::Grid< TInterpolation >::scalarSum (  ScalarStructure *  energies, unsigned int  block, unsigned int  nBlocks )

template<class TInterpolation> Real ProtoMol::Grid< TInterpolation >::scalarSum (  ScalarStructure *  energies  )

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Member Data Documentation

template<class TInterpolation> Real ProtoMol::Grid< TInterpolation >::myAlpha [private]

template<class TInterpolation> unsigned int ProtoMol::Grid< TInterpolation >::myAtomCount [private]

template<class TInterpolation> Real* ProtoMol::Grid< TInterpolation >::myExpX [private]

template<class TInterpolation> Real* ProtoMol::Grid< TInterpolation >::myExpY [private]

template<class TInterpolation> Real* ProtoMol::Grid< TInterpolation >::myExpZ [private]

template<class TInterpolation> Real ProtoMol::Grid< TInterpolation >::myFac [private]

template<class TInterpolation> FFTComplex ProtoMol::Grid< TInterpolation >::myFFT [private]

template<class TInterpolation> Real ProtoMol::Grid< TInterpolation >::myHeight [private]

template<class TInterpolation> Real ProtoMol::Grid< TInterpolation >::myHeightr [private]

template<class TInterpolation> Real ProtoMol::Grid< TInterpolation >::myHX [private]

template<class TInterpolation> Real ProtoMol::Grid< TInterpolation >::myHXr [private]

template<class TInterpolation> Real ProtoMol::Grid< TInterpolation >::myHY [private]

template<class TInterpolation> Real ProtoMol::Grid< TInterpolation >::myHYr [private]

template<class TInterpolation> Real ProtoMol::Grid< TInterpolation >::myHZ [private]

template<class TInterpolation> Real ProtoMol::Grid< TInterpolation >::myHZr [private]

template<class TInterpolation> Real* ProtoMol::Grid< TInterpolation >::myInerpolationModX [private]

template<class TInterpolation> Real* ProtoMol::Grid< TInterpolation >::myInerpolationModY [private]

template<class TInterpolation> Real* ProtoMol::Grid< TInterpolation >::myInerpolationModZ [private]

template<class TInterpolation> unsigned int ProtoMol::Grid< TInterpolation >::myInterOrder [private]

template<class TInterpolation> std::vector<Interpolation3D> ProtoMol::Grid< TInterpolation >::myInterpolations [private]

template<class TInterpolation> Real ProtoMol::Grid< TInterpolation >::myLength [private]

template<class TInterpolation> Real ProtoMol::Grid< TInterpolation >::myLengthr [private]

template<class TInterpolation> unsigned int ProtoMol::Grid< TInterpolation >::myNX [private]

template<class TInterpolation> int ProtoMol::Grid< TInterpolation >::myNXOffset [private]

template<class TInterpolation> unsigned int ProtoMol::Grid< TInterpolation >::myNY [private]

template<class TInterpolation> int ProtoMol::Grid< TInterpolation >::myNYOffset [private]

template<class TInterpolation> unsigned int ProtoMol::Grid< TInterpolation >::myNZ [private]

template<class TInterpolation> int ProtoMol::Grid< TInterpolation >::myNZOffset [private]

template<class TInterpolation> Array<zomplex,3> ProtoMol::Grid< TInterpolation >::myQ [private]

template<class TInterpolation> Array<zomplex,3> ProtoMol::Grid< TInterpolation >::myQTmp [private]

template<class TInterpolation> std::vector<Int3D> ProtoMol::Grid< TInterpolation >::myScaledParticleIntPositions [private]

template<class TInterpolation> Real ProtoMol::Grid< TInterpolation >::myV [private]

template<class TInterpolation> Real ProtoMol::Grid< TInterpolation >::myWidth [private]

template<class TInterpolation> Real ProtoMol::Grid< TInterpolation >::myWidthr [private]

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

• Grid.h

Last update: . GNU GENERAL PUBLIC LICENSE, copyrighted by the University of Notre Dame and the University of Bergen, Norway.