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[], int useCkLoop)
double compute_energy_orthogonal_helper (float q_arr[], const Lattice &lattice, double ewald, double virial[])
void compute_energy_orthogonal_subset (float q_arr[], double *recips, double partialVirial[], double *partialEnergy, int k1from, int k1to)


Detailed Description

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.

Definition at line 16 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 63 of file PmeKSpace.C.

References compute_b_moduli(), PmeGrid::K1, PmeGrid::K2, PmeGrid::K3, PmeGrid::order, and order.

00064   : myGrid(grid), k2_start(K2_start), k2_end(K2_end),
00065         k3_start(K3_start), k3_end(K3_end) {
00066   int K1, K2, K3, order;
00067   K1=myGrid.K1; K2=myGrid.K2, K3=myGrid.K3; order=myGrid.order;
00068 
00069   bm1 = new double[K1];
00070   bm2 = new double[K2];
00071   bm3 = new double[K3];
00072 
00073   exp1 = new double[K1/2 + 1];
00074   exp2 = new double[K2/2 + 1];
00075   exp3 = new double[K3/2 + 1];
00076 
00077   compute_b_moduli(bm1, K1, order);
00078   compute_b_moduli(bm2, K2, order);
00079   compute_b_moduli(bm3, K3, order);
00080 
00081 }

PmeKSpace::~PmeKSpace (  ) 

Definition at line 125 of file PmeKSpace.C.

00125                       {
00126   delete [] bm1;
00127   delete [] bm2;
00128   delete [] bm3;
00129   
00130   delete [] exp1;
00131   delete [] exp2;
00132   delete [] exp3;
00133 }


Member Function Documentation

double PmeKSpace::compute_energy ( float  q_arr[],
const Lattice lattice,
double  ewald,
double  virial[],
int  useCkLoop 
)

Referenced by ComputePmeMgr::gridCalc2R(), OptPmeXPencil::pme_kspace(), and PmeXPencil::pme_kspace().

double PmeKSpace::compute_energy_orthogonal_helper ( float  q_arr[],
const Lattice lattice,
double  ewald,
double  virial[] 
)

void PmeKSpace::compute_energy_orthogonal_subset ( float  q_arr[],
double *  recips,
double  partialVirial[],
double *  partialEnergy,
int  k1from,
int  k1to 
)

Referenced by compute_energy_orthogonal_ckloop().


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