Package ffx.potential.nonbonded

Class NeighborList.Cell

java.lang.Object

ffx.potential.nonbonded.NeighborList.Cell

Enclosing class:

NeighborList

public static class NeighborList.Cell
extends Object

Hold the atoms in each cell.

Constructor Summary

Constructors

Constructor	Description
Cell(int a, int b, int c)

Method Summary

Modifier and Type	Method	Description
void	add(int atomIndex, int symOpIndex, double z)	Add an atom to the cell.
void	clear()	Clear the list of atoms in the cell.
NeighborList.AtomIndex	get(int index)
int	getCount()
int	getGroupCount()
int	getSymOpAtoms(int symOpIndex, int[] index)	Return the number of atoms in the cell for a given symmetry operator.
void	groupAdd(int groupIndex)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

Cell

public Cell(int a,
 int b,
 int c)

Method Details

add

public void add(int atomIndex,
 int symOpIndex,
 double z)

Add an atom to the cell.

Parameters:

atomIndex - The atom index.

symOpIndex - The symmetry operator index.

groupAdd

public void groupAdd(int groupIndex)

get

public NeighborList.AtomIndex get(int index)

getCount

public int getCount()

getGroupCount

public int getGroupCount()

getSymOpAtoms

public int getSymOpAtoms(int symOpIndex,
 int[] index)

Return the number of atoms in the cell for a given symmetry operator.

Parameters:

symOpIndex - The symmetry operator index.

index - The list of indexes for the given symmetry operator.

Returns:

The number of atoms in the cell for the symmetry operator.

clear

public void clear()

Clear the list of atoms in the cell.