Package org.jmol.quantum
Class QuantumPlaneCalculation
java.lang.Object
org.jmol.quantum.QuantumCalculation
org.jmol.quantum.QuantumPlaneCalculation
- Direct Known Subclasses:
NciCalculation
Allows modification of the planes prior to isosurface creation
Used by Noncovalent Interaction Calculation for progressive readers
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Field Summary
Fields inherited from class org.jmol.quantum.QuantumCalculation
atomIndex, bohr_per_angstrom, bsExcluded, countsXYZ, doDebug, firstAtomOffset, integration, nX, nY, nZ, originBohr, points, qmAtoms, rangeBohrOrAngstroms, stepBohr, thisAtom, unitFactor, volume, voxelData, voxelDataTemp, X, X2, xBohr, xMax, xMin, Y, Y2, yBohr, yMax, yMin, Z, Z2, zBohr, zMax, zMin
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionabstract void
calcPlane
(int x, float[] plane) Fill this plane with data based on the current set of raw data planes.abstract float
Get that value that represents "no value" so that it can be disregarded in terms of recording and reporting the min/max/mean.abstract void
getPlane
(int x, float[] yzPlane) abstract float
process
(int vA, int vB, float f) Data mapping function to radically increase speed and reduce memory requirements of mapping data when the mapping comes from the same data set as the points, so isosurface creation and data mapping can be carried out both in the first (and only) pass.abstract void
setPlanes
(float[][] planes) Planes to use for holding raw file data.Methods inherited from class org.jmol.quantum.QuantumCalculation
createCube, getIntegration, initialize, initialize0, initializeOnePoint, initializeOnePointQC, process, processPoints, processPt, setMinMax, setupCoordinates, setXYZBohr
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Constructor Details
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QuantumPlaneCalculation
public QuantumPlaneCalculation()
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Method Details
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setPlanes
public abstract void setPlanes(float[][] planes) Planes to use for holding raw file data. These will be managed by VolumeFileReader, but they will be needed by the calculation.- Parameters:
planes
- a set of four planes that shifts as the progressive Marching Cubes process moves along
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calcPlane
public abstract void calcPlane(int x, float[] plane) Fill this plane with data based on the current set of raw data planes. Really there are just two planes that are managed by VolumeFileReader and are interchanged as the Marching Cubes process moves along.- Parameters:
x
-plane
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process
public abstract float process(int vA, int vB, float f) Data mapping function to radically increase speed and reduce memory requirements of mapping data when the mapping comes from the same data set as the points, so isosurface creation and data mapping can be carried out both in the first (and only) pass.- Parameters:
vA
- absolute pointer to vertex A on gridvB
- absolute pointer to vertex B on gridf
- fractional way from A to B- Returns:
- computed value
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getNoValue
public abstract float getNoValue()Get that value that represents "no value" so that it can be disregarded in terms of recording and reporting the min/max/mean.- Returns:
- NO_VALUE
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getPlane
public abstract void getPlane(int x, float[] yzPlane)
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