public class Grid
extends java.lang.Object
Constructor | Description |
---|---|
Grid(double cutoff) |
Creates a
Grid , the cutoff is in Angstroms and can
be specified to a precision of 0.01A |
Modifier and Type | Method | Description |
---|---|---|
void |
addAtoms(Atom[] atoms) |
Adds a set of atoms, subsequent call to getContacts will produce the interatomic contacts.
|
void |
addAtoms(Atom[] iAtoms,
Atom[] jAtoms) |
Adds the i and j atoms and fills the grid.
|
void |
addAtoms(Atom[] atoms,
BoundingBox bounds) |
Adds a set of atoms, subsequent call to getContacts will produce the interatomic contacts.
|
void |
addAtoms(Atom[] iAtoms,
BoundingBox icoordbounds,
Atom[] jAtoms,
BoundingBox jcoordbounds) |
Adds the i and j atoms and fills the grid, passing their bounds (array of size 6 with x,y,z minima and x,y,z maxima)
This way the bounds don't need to be recomputed.
|
AtomContactSet |
getContacts() |
Returns all contacts, i.e.
|
double |
getCutoff() |
|
boolean |
isNoOverlap() |
Tells whether (after having added atoms to grid) the i and j grids are not overlapping.
|
public Grid(double cutoff)
Grid
, the cutoff is in Angstroms and can
be specified to a precision of 0.01Acutoff
- public void addAtoms(Atom[] iAtoms, Atom[] jAtoms)
iAtoms
- jAtoms
- public void addAtoms(Atom[] iAtoms, BoundingBox icoordbounds, Atom[] jAtoms, BoundingBox jcoordbounds)
iAtoms
- icoordbounds
- jAtoms
- jcoordbounds
- public void addAtoms(Atom[] atoms)
atoms
- public void addAtoms(Atom[] atoms, BoundingBox bounds)
atoms
- bounds
- public AtomContactSet getContacts()
public double getCutoff()
public boolean isNoOverlap()