Container Class Reference

The base class which holds details on the generalized box that our system will be simulated inside of. More...

#include <container.h>

Inheritance diagram for Container:

Public Member Functions
	Container ()
	Initialize all variables.
virtual	~Container ()
	Empty destructor.
void	putInBC (dVec &r) const
	Place a vector in boundary conditions. More...
void	putInBC1 (dVec &r) const
virtual void	putInside (dVec &) const =0
	Place a vector inside the simulation cell.
virtual dVec	randPosition (MTRand &) const =0
	Random position inside a box.
virtual dVec	randUpdate (MTRand &, const dVec &) const =0
	Random updated position inside a box.
virtual int	gridIndex (const dVec &) const =0
	Map a position into a grid index.
virtual double	gridBoxVolume (const int) const =0
	The physical size of a NDIM-dimensional grid box.
double	gridRadius2 (const int) const
	The radius of a grid box. More...

Data Fields
TinyVector< unsigned int, NDIM >	periodic
	Determines which dimensions have periodic bc.
dVec	side
	The linear dimensions of the box.
dVec	sideInv
	The inverse box dimensions.
dVec	sideInv2
	2 times the inverse box dimensions
double	volume
	The volume of the container in A^3.
double	rcut2
	The smallest separation squared.
double	maxSep
	The maximum possible separation for 2 beads on the same timeslice.
string	name
	The name of the container.
int	numGrid
	The number of grid boxes for the position grid.
bool	fullyPeriodic
	Is the prism fully periodic?
dVec	gridSize
	The grid size in each dimension.

Protected Attributes
dVec	pSide
	Periodic * side.

Detailed Description

The base class which holds details on the generalized box that our system will be simulated inside of.

This class implements boundary conditions, and holds details on the physical dimensions of the simulation cell.

Definition at line 24 of file container.h.

Member Function Documentation

gridRadius2()

double Container::gridRadius2

(

const int

n

)

const

The radius of a grid box.

Given a grid box number, return the associated radius.

Parameters

n	The grid index

Returns

The radius squared x^2 + y^2 of the grid box

Definition at line 51 of file container.cpp.

                                               {
    iVec _gridIndex;
    for (int i = 0; i < NDIM; i++) {
        int scale = 1;
        for (int j = i+1; j < NDIM; j++) 
            scale *= NGRIDSEP;
        _gridIndex[i] = (n/scale) % NGRIDSEP;
        PIMC_ASSERT(_gridIndex[i]<NGRIDSEP);
    }
 
    double r2 = 0.0;
    for (int i = 0; i < 2; i++) {
        double ri = -0.5*side[i] + (_gridIndex[i] + 0.5)*gridSize[i];
        r2 += ri*ri;
    }
    return r2;
}

putInBC()

void Container::putInBC ( dVec &  r ) const

inline

Place a vector in boundary conditions.

Algorithm C4 from

See also

: Z. Phys. Chem. 227 (2013) 345–352

Definition at line 50 of file container.h.

                                     {
            r -= pSide*blitz::floor(r*sideInv + 0.5);
            /* int k; */
            /* for (int i = 0; i < NDIM; ++i) { */
            /*     k = int(r[i]*sideInv[i] + ((r[i]>=0.0)?0.5:-0.5)); */
            /*     r[i] -= k*pSide[i]; */
            /* } */
        }

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

• include/container.h
• src/container.cpp