PmeKSpace Class Reference

#include <PmeKSpace.h>

List of all members.

Public Member Functions

PmeKSpace (PmeGrid grid, int K2_start, int K2_end, int K3_start, int K3_end)

~PmeKSpace ()

double compute_energy (float q_arr[], const Lattice &lattice, double ewald, double virial[])

Detailed Description

Definition at line 13 of file PmeKSpace.h.

Constructor & Destructor Documentation

PmeKSpace::PmeKSpace ( PmeGrid grid,

int K2_start,

int K2_end,

int K3_start,

int K3_end

)

Definition at line 51 of file PmeKSpace.C.
References compute_b_moduli(), PmeGrid::K1, PmeGrid::K2, PmeGrid::K3, PmeGrid::order, and order.
00053 : myGrid(grid), 00054 k2_start(K2_start), k2_end(K2_end), 00055 k3_start(K3_start), k3_end(K3_end) { 00056 int K1, K2, K3, order; 00057 K1=myGrid.K1; K2=myGrid.K2, K3=myGrid.K3; order=myGrid.order; 00058 00059 bm1 = new double[K1]; 00060 bm2 = new double[K2]; 00061 bm3 = new double[K3]; 00062 00063 exp1 = new double[K1/2 + 1]; 00064 exp2 = new double[K2/2 + 1]; 00065 exp3 = new double[K3/2 + 1]; 00066 00067 compute_b_moduli(bm1, K1, order); 00068 compute_b_moduli(bm2, K2, order); 00069 compute_b_moduli(bm3, K3, order); 00070 }

PmeKSpace::~PmeKSpace ( )

Definition at line 72 of file PmeKSpace.C.
00072 { 00073 delete [] bm1; 00074 delete [] bm2; 00075 delete [] bm3; 00076 00077 delete [] exp1; 00078 delete [] exp2; 00079 delete [] exp3; 00080 }

Member Function Documentation

double PmeKSpace::compute_energy ( float q_arr[],

const Lattice & lattice,

double ewald,

double virial[]

)

Referenced by ComputePmeMgr::gridCalc2(), and PmeXPencil::pme_kspace().

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

Generated on Sat Sep 6 04:07:46 2008 for NAMD by

1.3.9.1


Public Member Functions
	PmeKSpace (PmeGrid grid, int K2_start, int K2_end, int K3_start, int K3_end)
	~PmeKSpace ()
double	compute_energy (float q_arr[], const Lattice &lattice, double ewald, double virial[])