A NDIM-dimensional hyperprism with periodic boundary conditions. More...

#include <container.h>

Inheritance diagram for Prism:

Collaboration diagram for Prism:

Public Member Functions
	Prism (const double, const int)
	Create a NDIM-dimensional hyperprism given density and number of particles. More...

	Prism (const dVec &, const iVec &_periodic=1)
	Create a NDIM-dimensional hyperprism given the edge sizes. More...

	~Prism ()
	Empty destructor.

void	putInside (dVec &r) const
	For PBC, this is identical to putInBC.

dVec	randPosition (MTRand &) const
	Return a random position inside the cube.

dVec	randUpdate (MTRand &, const dVec &) const
	Return a random position close to the supplied one.

int	gridIndex (const dVec &) const
	Given a particle position, return a single integer which maps to a unique grid position. More...

double	gridBoxVolume (const int) const
	Given a grid index, return the hyper volume of the associated grid box. More...

Public Member Functions inherited from Container
	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

double	gridRadius2 (const int) const
	The radius of a grid box. More...

Additional Inherited Members
Data Fields inherited from Container
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 inherited from Container
dVec	pSide
	Periodic * side.

Detailed Description

A NDIM-dimensional hyperprism with periodic boundary conditions.

Definition at line 106 of file container.h.

Constructor & Destructor Documentation

◆ Prism() [1/2]

Prism::Prism	(	const double	density,
		const int	numParticles
	)

Create a NDIM-dimensional hyperprism given density and number of particles.

We create a NDIM hyperprism with periodic boundary conditions in all dimensions with a side that is set by the volume, given by the particle density in atoms/A^3 and the number of particles.

Definition at line 82 of file container.cpp.

                                              {
  
     /* Here we can only create a cube */
     /* Setup the cube size in each dimension */
     side = pow(1.0*numParticles / density, 1.0/(1.0*NDIM));
     sideInv = 1.0/side;
     sideInv2 = 2.0*sideInv;
  
     rcut2 = 0.25*side[NDIM-1]*side[NDIM-1];
  
     /* The hyper cube has periodic boundary conditions */
     periodic = 1; 
     pSide = side;
     fullyPeriodic = true;
  
     /* Compute the maximum possible separation possible inside the box */
     maxSep = sqrt(dot(side/(periodic + 1.0),side/(periodic + 1.0)));
  
     /* Calculate the volume of the cube */
     volume = product(side);
  
     /* The grid size for the lookup table */
     gridSize = side/NGRIDSEP;
  
     name = "Prism";
 }

◆ Prism() [2/2]

Prism::Prism	(	const dVec &	_side,
		const iVec &	_periodic = `1`
	)

Create a NDIM-dimensional hyperprism given the edge sizes.

We create a NDIM hyperprism with periodic boundary conditions in all dimensions with sides that are set at teh command line.

Definition at line 115 of file container.cpp.

                                                      {
  
     /* Setup the cube size in each dimension */
     side = _side;
     sideInv = 1.0/side;
     sideInv2 = 2.0*sideInv;
  
     rcut2 = 0.25*side[NDIM-1]*side[NDIM-1];
  
     /* Setup the periodic boundary conditions */
     periodic = _periodic; 
     pSide = periodic*side;
  
     /* are there any non-periodic boundary conditions? */
     fullyPeriodic = all(periodic==1);
  
     /* Compute the maximum possible separation possible inside the box */
     maxSep = sqrt(dot(side/(periodic + 1.0),side/(periodic + 1.0)));
  
     /* Calculate the volume of the cube */
     volume = product(side);
  
     /* The grid size for the lookup table */
     gridSize = side/NGRIDSEP;
  
     name = "Prism";
 }

Member Function Documentation

◆ gridBoxVolume()

double Prism::gridBoxVolume ( const int n ) const

virtual

Given a grid index, return the hyper volume of the associated grid box.

Parameters

n	The grid index

Returns: The hyper volume of the grid box

Implements Container.

Definition at line 212 of file container.cpp.

                                              {
     return blitz::product(gridSize);
 }

◆ gridIndex()

int Prism::gridIndex ( const dVec & pos ) const

virtual

Given a particle position, return a single integer which maps to a unique grid position.

Used for correlating estimators with individual particle positions.

Parameters

pos	The particle position

Returns: An integer representing a grid box number

Implements Container.

Definition at line 192 of file container.cpp.

                                           {
  
     int gNumber = 0;
     for (int i = 0; i < NDIM; i++) {  
         int scale = 1;
         for (int j = i+1; j < NDIM; j++) 
             scale *= NGRIDSEP;
         gNumber += scale * 
             static_cast<int>(abs( pos[i] + 0.5*side[i] - EPS ) / (gridSize[i] + EPS));
     }
     PIMC_ASSERT(gNumber<numGrid);
     return gNumber;
 }

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

include/container.h
src/container.cpp

Public Member Functions