Package ffx.potential.nonbonded
Class NeighborList.Cell
java.lang.Object
ffx.potential.nonbonded.NeighborList.Cell
- Enclosing class:
NeighborList
Hold the atoms in each cell.
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Constructor Summary
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Method Summary
Modifier and TypeMethodDescriptionvoid
add
(int atomIndex, int symOpIndex) Add an atom to the cell.void
clear()
Clear the list of atoms in the cell.get
(int index) int
getCount()
int
getSymOpAtoms
(int symOpIndex, int[] index) Return the number of atoms in the cell for a given symmetry operator.
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Constructor Details
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Cell
public Cell(int a, int b, int c)
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Method Details
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add
public void add(int atomIndex, int symOpIndex) Add an atom to the cell.- Parameters:
atomIndex
- The atom index.symOpIndex
- The symmetry operator index.
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get
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getCount
public int getCount() -
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.
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clear
public void clear()Clear the list of atoms in the cell.
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