#include <LjPmeRealSpace.h>

Public Member Functions
	LjPmeRealSpace (LjPmeGrid grid, int natoms)

	~LjPmeRealSpace ()

void	fill_charges (float *q_arr, char f_arr, char fz_arr, double p)

void	compute_scaledForces (const float const q_arr, double pos, double force, const Lattice &lattice)

Detailed Description

Definition at line 13 of file LjPmeRealSpace.h.

Constructor & Destructor Documentation

◆ LjPmeRealSpace()

LjPmeRealSpace::LjPmeRealSpace	(	LjPmeGrid	grid,
		int	natoms
	)

Definition at line 12 of file LjPmeRealSpace.C.

References LjPmeGrid::order, and order.

                                                          : 
   myGrid(grid), N(natoms) {
   int order = myGrid.order;
   M = new double[3*N*order];
   dM = new double[3*N*order];
 }

◆ ~LjPmeRealSpace()

LjPmeRealSpace::~LjPmeRealSpace ( )

Definition at line 19 of file LjPmeRealSpace.C.

                                 {
   delete [] M;
   delete [] dM;
 }

Member Function Documentation

◆ compute_scaledForces()

void LjPmeRealSpace::compute_scaledForces	(	const float const	q_arr,
		double *	pos,
		double *	force,
		const Lattice &	lattice
	)

Definition at line 126 of file LjPmeRealSpace.C.

References NAMD_die(), and LjPmeGrid::order.

Referenced by LjPmeMgr::computeLongRange().

                                              {
   switch (myGrid.order) {
     case 4:
       compute_scaledForces_order<4>(q_arr, pos, force, lattice);
       break;
     case 6:
       compute_scaledForces_order<6>(q_arr, pos, force, lattice);
       break;
     case 8:
       compute_scaledForces_order<8>(q_arr, pos, force, lattice);
       break;
     case 10:
       compute_scaledForces_order<10>(q_arr, pos, force, lattice);
       break;
     default: NAMD_die("unsupported LJPMEInterpOrder");
   }
 }

◆ fill_charges()

void LjPmeRealSpace::fill_charges	(	float **	q_arr,
		char *	f_arr,
		char *	fz_arr,
		double *	p
	)

Definition at line 44 of file LjPmeRealSpace.C.