org.jmol.quantum

Class QuantumCalculation.QMAtom

java.lang.Object

javax.vecmath.Tuple3f

javax.vecmath.Point3f

org.jmol.quantum.QuantumCalculation.QMAtom

All Implemented Interfaces:

java.io.Serializable, java.lang.Cloneable

Enclosing class:

QuantumCalculation

 class QuantumCalculation.QMAtom
extends javax.vecmath.Point3f

Field Summary

Fields

Modifier and Type	Field and Description
(package private) Atom	atom
(package private) int	iMolecule
(package private) int	index
(package private) boolean	isExcluded
private float[]	myX
private float[]	myX2
private float[]	myY
private float[]	myY2
private float[]	myZ
private float[]	myZ2
(package private) int	znuc

Fields inherited from class javax.vecmath.Tuple3f

x, y, z

Constructor Summary

Constructors

Constructor and Description
QuantumCalculation.QMAtom(int i, Atom atom, float[] X, float[] Y, float[] Z, float[] X2, float[] Y2, float[] Z2)

Method Summary

Methods

Modifier and Type	Method and Description
protected void	setXYZ(boolean setMinMax)

Methods inherited from class javax.vecmath.Point3f

distance, distanceL1, distanceLinf, distanceSquared, project

Methods inherited from class javax.vecmath.Tuple3f

absolute, absolute, add, add, clamp, clamp, clampMax, clampMax, clampMin, clampMin, clone, epsilonEquals, equals, equals, get, get, getX, getY, getZ, hashCode, interpolate, interpolate, negate, negate, scale, scale, scaleAdd, scaleAdd, set, set, set, set, setX, setY, setZ, sub, sub, toString

Methods inherited from class java.lang.Object

finalize, getClass, notify, notifyAll, wait, wait, wait

Field Detail

myX

private float[] myX

myY

private float[] myY

myZ

private float[] myZ

myX2

private float[] myX2

myY2

private float[] myY2

myZ2

private float[] myZ2

atom

Atom atom

index

int index

znuc

int znuc

iMolecule

int iMolecule

isExcluded

boolean isExcluded

Constructor Detail

QuantumCalculation.QMAtom

QuantumCalculation.QMAtom(int i,
                         Atom atom,
                         float[] X,
                         float[] Y,
                         float[] Z,
                         float[] X2,
                         float[] Y2,
                         float[] Z2)

Method Detail

setXYZ

protected void setXYZ(boolean setMinMax)