org.jmol.quantum
public class MepCalculation extends QuantumCalculation implements MepCalculationInterface
QuantumCalculation.QMAtom
Modifier and Type | Field and Description |
---|---|
private Point3f[] |
atomCoordAngstroms |
private BitSet |
bsSelected |
protected int |
distanceMode |
protected static int |
E_MINUS_D |
protected static int |
E_MINUS_D_OVER_2 |
protected Map<String,Object> |
htAtomicPotentials |
protected static int |
ONE_OVER_D |
protected static int |
ONE_OVER_ONE_PLUS_D |
private float[] |
potentials |
protected String |
resourceName |
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
Constructor and Description |
---|
MepCalculation() |
Modifier and Type | Method and Description |
---|---|
void |
assignPotentials(Atom[] atoms,
float[] potentials,
BitSet bsAromatic,
BitSet bsCarbonyl,
BitSet bsIgnore,
String data) |
void |
calculate(VolumeDataInterface volumeData,
BitSet bsSelected,
Point3f[] atomCoordAngstroms,
float[] potentials,
int calcType) |
protected void |
getAtomicPotentials(String data,
String resourceName) |
protected float |
getTabulatedPotential(Atom atom) |
float |
getValueAtPoint(Point3f pt) |
protected void |
process() |
void |
setup(int calcType,
float[] potentials,
Point3f[] atomCoordAngstroms,
BitSet bsSelected) |
float |
valueFor(float x0,
float d2,
int distanceMode) |
initialize, initializeOnePoint, process, processPoints, setMinMax, setupCoordinates, setXYZBohr
protected static final int ONE_OVER_D
protected static final int E_MINUS_D_OVER_2
protected static final int ONE_OVER_ONE_PLUS_D
protected static final int E_MINUS_D
protected int distanceMode
private float[] potentials
private Point3f[] atomCoordAngstroms
private BitSet bsSelected
protected String resourceName
public void assignPotentials(Atom[] atoms, float[] potentials, BitSet bsAromatic, BitSet bsCarbonyl, BitSet bsIgnore, String data)
assignPotentials
in interface MepCalculationInterface
public void setup(int calcType, float[] potentials, Point3f[] atomCoordAngstroms, BitSet bsSelected)
public void calculate(VolumeDataInterface volumeData, BitSet bsSelected, Point3f[] atomCoordAngstroms, float[] potentials, int calcType)
calculate
in interface MepCalculationInterface
public float getValueAtPoint(Point3f pt)
protected void process()
process
in class QuantumCalculation
public float valueFor(float x0, float d2, int distanceMode)
valueFor
in interface MepCalculationInterface
protected float getTabulatedPotential(Atom atom)