META-INF/MANIFEST.MF
META-INF/SELFSIGN.SF
META-INF/SELFSIGN.RSA
META-INF/
org/
org/jmol/
org/jmol/quantum/
org/jmol/quantum/MOCalculation.class
<Unknown>
package org.jmol.quantum
public org.jmol.quantum.MOCalculation extends org.jmol.quantum.QuantumCalculation implements org.jmol.api.MOCalculationInterface {
private static int MAX_GRID
final float[] CX
final float[] CY
final float[] CZ
final float[] DXY
final float[] DXZ
final float[] DYZ
final float[] EX
final float[] EY
final float[] EZ
private String calculationType
private java.util.Vector shells
private float[][] gaussians
private int[][] slaterInfo
private float[][] slaterData
private float[] moCoefficients
private int moCoeff
private int gaussianPtr
private int firstAtomOffset
private boolean isElectronDensity
private float occupancy
protected float[][][] voxelDataTemp
boolean as5D
private static final float ROOT3
public void <init> ()
public void calculate (org.jmol.api.VolumeDataInterface, java.util.BitSet, java.lang.String, javax.vecmath.Point3f[], int, java.util.Vector, float[][], java.util.Hashtable, int[][], float[][], float[], float[])
public void calculateElectronDensity (float[])
private void createSlaterCube ()
private void createGaussianCube ()
private void check5D ()
private boolean checkCalculationType ()
private void processShell (int)
private void addData (int, int)
private void setTemp ()
private void addDataS (int)
private void addDataP (int)
private void addDataSP (int)
private void setCE (float[], float[], float, float, float, float, float)
private void setE (float[], float)
private void calcSP (float, float, float, float, float)
private void addData6D (int)
private void addData5D (int)
private void addData10F (int)
private void addData7F (int)
private void processSlater (int)
private void dumpInfo (int, java.lang.String)
private void dumpInfo (int, int)
static void <clinit> ()
}
org/jmol/quantum/MepCalculation.class
<Unknown>
package org.jmol.quantum
public org.jmol.quantum.MepCalculation extends org.jmol.quantum.QuantumCalculation implements org.jmol.api.MepCalculationInterface {
public void <init> ()
public void calculate (org.jmol.api.VolumeDataInterface, java.util.BitSet, javax.vecmath.Point3f[], float[])
private void processMep (float[])
}
org/jmol/quantum/QuantumCalculation$QMAtom.class
<Unknown>
package org.jmol.quantum
org.jmol.quantum.QuantumCalculation$QMAtom extends javax.vecmath.Point3f {
private float[] myX
private float[] myY
private float[] myZ
private float[] myX2
private float[] myY2
private float[] myZ2
private final org.jmol.quantum.QuantumCalculation this$0
void <init> (org.jmol.quantum.QuantumCalculation, javax.vecmath.Point3f, float[], float[], float[], float[], float[], float[])
protected void setXYZ (boolean)
}
org/jmol/quantum/QuantumCalculation.class
<Unknown>
package org.jmol.quantum
abstract org.jmol.quantum.QuantumCalculation extends java.lang.Object {
protected boolean doDebug
protected static final float bohr_per_angstrom
protected float[][][] voxelData
protected int xMin
protected int xMax
protected int yMin
protected int yMax
protected int zMin
protected int zMax
protected org.jmol.quantum.QuantumCalculation$QMAtom[] qmAtoms
protected int atomIndex
protected org.jmol.quantum.QuantumCalculation$QMAtom thisAtom
protected float[] xBohr
protected float[] yBohr
protected float[] zBohr
protected float[] originBohr
protected float[] stepBohr
protected int nX
protected int nY
protected int nZ
protected float[] X
protected float[] Y
protected float[] Z
protected float[] X2
protected float[] Y2
protected float[] Z2
protected float rangeBohr
void <init> ()
protected void initialize (int, int, int)
protected void setupCoordinates (float[], float[], java.util.BitSet, javax.vecmath.Point3f[])
private void setXYZBohr (float[], int, int)
}