class QMAtom
extends javajs.util.P3
Modifier and Type | Field and Description |
---|---|
(package private) Atom |
atom |
(package private) int |
iMolecule |
(package private) int |
index |
private float[] |
myX |
private float[] |
myX2 |
private float[] |
myY |
private float[] |
myY2 |
private float[] |
myZ |
private float[] |
myZ2 |
(package private) int |
znuc |
Constructor and Description |
---|
QMAtom(int i,
Atom atom,
float[] X,
float[] Y,
float[] Z,
float[] X2,
float[] Y2,
float[] Z2,
float unitFactor) |
Modifier and Type | Method and Description |
---|---|
protected void |
setXYZ(QuantumCalculation qc,
boolean setMinMax) |
private float[] myX
private float[] myY
private float[] myZ
private float[] myX2
private float[] myY2
private float[] myZ2
Atom atom
int index
int znuc
int iMolecule
QMAtom(int i, Atom atom, float[] X, float[] Y, float[] Z, float[] X2, float[] Y2, float[] Z2, float unitFactor)
i
- atom
- X
- Y
- Z
- X2
- Y2
- Z2
- unitFactor
- protected void setXYZ(QuantumCalculation qc, boolean setMinMax)