org.jmol.quantum
Class MepCalculation
java.lang.Object
org.jmol.quantum.QuantumCalculation
org.jmol.quantum.MepCalculation
- All Implemented Interfaces:
- MepCalculationInterface
- Direct Known Subclasses:
- MlpCalculation
public class MepCalculation
- extends QuantumCalculation
- implements MepCalculationInterface
Fields inherited from class org.jmol.quantum.QuantumCalculation |
atomIndex, bohr_per_angstrom, bsExcluded, countsXYZ, doDebug, firstAtomOffset, nX, nY, nZ, originBohr, points, qmAtoms, rangeBohrOrAngstroms, stepBohr, thisAtom, unitFactor, vd, volume, voxelData, X, X2, xBohr, xMax, xMin, Y, Y2, yBohr, yMax, yMin, Z, Z2, zBohr, zMax, zMin |
Method Summary |
void |
assignPotentials(Atom[] atoms,
float[] potentials,
java.util.BitSet bsAromatic,
java.util.BitSet bsCarbonyl,
java.util.BitSet bsIgnore,
java.lang.String data)
|
void |
calculate(VolumeDataInterface volumeData,
java.util.BitSet bsSelected,
javax.vecmath.Point3f[] atomCoordAngstroms,
float[] potentials,
int calcType)
|
protected void |
getAtomicPotentials(java.lang.String data,
java.lang.String resourceName)
|
protected float |
getTabulatedPotential(Atom atom)
|
float |
getValueAtPoint(javax.vecmath.Point3f pt)
|
protected void |
process()
|
void |
setup(int calcType,
float[] potentials,
javax.vecmath.Point3f[] atomCoordAngstroms,
java.util.BitSet bsSelected)
|
float |
valueFor(float x0,
float d2,
int distanceMode)
|
Methods inherited from class java.lang.Object |
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
ONE_OVER_D
protected static final int ONE_OVER_D
- See Also:
- Constant Field Values
E_MINUS_D_OVER_2
protected static final int E_MINUS_D_OVER_2
- See Also:
- Constant Field Values
ONE_OVER_ONE_PLUS_D
protected static final int ONE_OVER_ONE_PLUS_D
- See Also:
- Constant Field Values
E_MINUS_D
protected static final int E_MINUS_D
- See Also:
- Constant Field Values
distanceMode
protected int distanceMode
potentials
private float[] potentials
atomCoordAngstroms
private javax.vecmath.Point3f[] atomCoordAngstroms
bsSelected
private java.util.BitSet bsSelected
htAtomicPotentials
protected java.util.Map<java.lang.String,java.lang.Object> htAtomicPotentials
resourceName
protected java.lang.String resourceName
MepCalculation
public MepCalculation()
assignPotentials
public void assignPotentials(Atom[] atoms,
float[] potentials,
java.util.BitSet bsAromatic,
java.util.BitSet bsCarbonyl,
java.util.BitSet bsIgnore,
java.lang.String data)
- Specified by:
assignPotentials
in interface MepCalculationInterface
setup
public void setup(int calcType,
float[] potentials,
javax.vecmath.Point3f[] atomCoordAngstroms,
java.util.BitSet bsSelected)
calculate
public void calculate(VolumeDataInterface volumeData,
java.util.BitSet bsSelected,
javax.vecmath.Point3f[] atomCoordAngstroms,
float[] potentials,
int calcType)
- Specified by:
calculate
in interface MepCalculationInterface
getValueAtPoint
public float getValueAtPoint(javax.vecmath.Point3f pt)
process
protected void process()
- Specified by:
process
in class QuantumCalculation
valueFor
public float valueFor(float x0,
float d2,
int distanceMode)
- Specified by:
valueFor
in interface MepCalculationInterface
getTabulatedPotential
protected float getTabulatedPotential(Atom atom)
getAtomicPotentials
protected void getAtomicPotentials(java.lang.String data,
java.lang.String resourceName)