Path Integral Quantum Monte Carlo
Public Member Functions | Public Attributes | Protected Attributes | List of all members
Container Class Referenceabstract

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 putInBC1 (dVec &r) const
 Place a vector in boundary conditions. More...
 
void putInBC (dVec &r) const
 Place a vector in boundary conditions. More...
 
virtual void putInside (dVec &) const =0
 Place a vector inside the simulation cell.
 
virtual dVec randPosition (MTRand &) const =0
 Random position inside a box. More...
 
virtual dVec randUpdate (MTRand &, const dVec &) const =0
 Random updated position inside a box. More...
 
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...
 

Public Attributes

TinyVector< unsigned int, NDIMperiodic
 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.
 
string name
 The name of the container.
 
int numGrid
 The number of grid boxes for the position grid.
 
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
nThe grid index
Returns
The radius squared x^2 + y^2 of the grid box

Definition at line 49 of file container.cpp.

◆ putInBC()

void Container::putInBC ( dVec r) const
inline

Place a vector in boundary conditions.

Definition at line 65 of file container.h.

◆ putInBC1()

void Container::putInBC1 ( dVec r) const
inline

Place a vector in boundary conditions.

COME BACK TO THIS SEE: Z. Phys. Chem. 227 (2013) 345–352

Definition at line 56 of file container.h.

◆ randPosition()

virtual dVec Container::randPosition ( MTRand &  ) const
pure virtual

Random position inside a box.

Implemented in Cylinder, and Prism.

◆ randUpdate()

virtual dVec Container::randUpdate ( MTRand &  ,
const dVec  
) const
pure virtual

Random updated position inside a box.

Implemented in Cylinder, and Prism.


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