Package org.jmol.jvxl.readers
Class Parameters
- java.lang.Object
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- org.jmol.jvxl.readers.Parameters
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public class Parameters extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description (package private) boolean
addHydrogens
boolean
allowVolumeRender
(package private) static float
ANGSTROMS_PER_BOHR
(package private) float[]
aniosU
(package private) float[]
anisoB
(package private) float[]
anisotropy
(package private) float
assocCutoff
(package private) int
atomIndex
RadiusData
atomRadiusData
(package private) boolean
blockCubeData
javajs.util.P3[]
boundingBox
BS[]
bsExcluded
BS
bsIgnore
BS
bsSelected
BS
bsSolvent
(package private) java.lang.String
calculationType
(package private) float
cavityRadius
(package private) javajs.util.P3
center
(package private) boolean
colorByPhase
(package private) boolean
colorBySets
(package private) boolean
colorBySign
boolean
colorDensity
ColorEncoder
colorEncoder
int
colorNeg
(package private) int
colorNegLCAO
(package private) int
colorPhase
int
colorPos
(package private) int
colorPosLCAO
int
colorRgb
boolean
colorSchemeTranslucent
ContactPair
contactPair
short[]
contourColixes
(package private) boolean
contourFromZero
(package private) javajs.util.P3
contourIncrements
float[]
contoursDiscrete
int
contourType
float
cutoff
(package private) boolean
cutoffAutomatic
int
dataType
(package private) boolean
dataXYReversed
(package private) static int
defaultColorFractionBase
(package private) static int
defaultColorFractionRange
(package private) static int
defaultColorNegative
(package private) static int
defaultColorNegativeLCAO
(package private) static int
defaultColorPositive
(package private) static int
defaultColorPositiveLCAO
(package private) static int
defaultContourCount
(package private) static float
defaultCutoff
(package private) static int
defaultEdgeFractionBase
(package private) static int
defaultEdgeFractionRange
(package private) static float
defaultLobeCutoff
(package private) static float
defaultMappedDataMax
(package private) static float
defaultMappedDataMin
(package private) static float
defaultMepCutoff
(package private) static float
defaultMepMax
(package private) static float
defaultMepMin
(package private) static float
defaultOrbitalCutoff
(package private) static float
defaultOrbitalCutoffOld
(package private) static float
defaultQMElectronDensityCutoff
static float
defaultQMOrbitalCutoff
(package private) static float
defaultSolventRadius
(package private) float
distance
boolean
doFullMolecular
(package private) int
downsampleFactor
(package private) javajs.util.M3
eccentricityMatrix
(package private) javajs.util.M3
eccentricityMatrixInverse
(package private) float
eccentricityRatio
(package private) float
eccentricityScale
(package private) float
envelopeRadius
float
extendGrid
(package private) int
fileIndex
java.lang.String
fileName
boolean
fullyLit
java.lang.Object
func
javajs.util.Lst<java.lang.Object>
functionInfo
(package private) static int
HAS_MAXGRID
boolean
iAddGridPoints
(package private) boolean
insideOut
BS[]
intersection
(package private) static int
IS_POINTMAPPABLE
(package private) static int
IS_SILENT
(package private) static int
IS_SLABBABLE
static int
IS_SOLVENTTYPE
(package private) boolean
isAngstroms
(package private) boolean
isAnisotropic
boolean
isBicolorMap
(package private) boolean
isCavity
(package private) boolean
isColorReversed
boolean
isContoured
boolean
isCutoffAbsolute
(package private) boolean
isEccentric
boolean
isMapped
boolean
isModelConnected
boolean
isPeriodic
boolean
isPositiveOnly
boolean
isSilent
boolean
isSquared
boolean
isSquaredLinear
boolean
isXLowToHigh
(package private) java.lang.String
lcaoType
(package private) boolean
logCompression
(package private) boolean
logCube
(package private) boolean
logMessages
javajs.util.P3
mapLattice
(package private) float
mappedDataMax
(package private) float
mappedDataMin
(package private) int
maxSet
int
mep_calcType
(package private) int
mep_gridMax
(package private) float
mep_marginAngstroms
static int
MEP_MAX_GRID
(package private) float
mep_ptsPerAngstrom
(package private) int
minSet
static int
MO_MAX_GRID
java.util.Map<java.lang.String,java.lang.Object>
moData
int
modelIndex
javajs.util.M4
modelInvRotation
(package private) static int
nContourMax
(package private) int
nContours
(package private) static int
NO_ANISOTROPY
javajs.util.P3
origin
(package private) float[]
parameters
(package private) int
plane_gridMax
(package private) float
plane_ptsPerAngstrom
(package private) java.lang.Boolean
pocket
(package private) javajs.util.P3
point
javajs.util.P3
points
float
pointSize
float
propertyDistanceMax
(package private) boolean
propertySmoothing
(package private) int
propertySmoothingPower
(package private) int
psi_l
(package private) int
psi_m
int
psi_monteCarloCount
(package private) int
psi_n
(package private) float
psi_ptsPerAngstrom
(package private) float
psi_Znuc
(package private) int
qm_gridMax
(package private) float
qm_marginAngstroms
(package private) float[]
qm_moLinearCombination
(package private) int
qm_moNumber
(package private) int
qm_nAtoms
(package private) float
qm_ptsPerAngstrom
(package private) static int
QM_TYPE_GAUSSIAN
(package private) static int
QM_TYPE_NCI_PRO
(package private) static int
QM_TYPE_NCI_SCF
(package private) static int
QM_TYPE_SLATER
(package private) static int
QM_TYPE_UNKNOWN
(package private) static int
QM_TYPE_VOLUME_DATA
(package private) int
qmOrbitalCount
(package private) int
qmOrbitalType
int
randomSeed
(package private) boolean
rangeAll
boolean
rangeDefined
(package private) boolean
rangeSelected
(package private) boolean
readAllData
float
resolution
(package private) float
scale
float
scale3d
java.lang.String
script
boolean
showTiming
float
sigma
javajs.util.Lst<java.lang.Object[]>
slabInfo
(package private) float
slabPlaneOffset
(package private) int
solvent_gridMax
(package private) float
solvent_ptsPerAngstrom
(package private) float
solventExtendedAtomRadius
(package private) float
solventRadius
int
state
static int
STATE_DATA_COLORED
static int
STATE_DATA_READ
static int
STATE_INITIALIZED
static int
STATE_UNINITIALIZED
javajs.util.P3
steps
(package private) static int
SURFACE_ATOMICORBITAL
(package private) static int
SURFACE_ELLIPSOID2
(package private) static int
SURFACE_ELLIPSOID3
(package private) static int
SURFACE_FUNCTIONXY
(package private) static int
SURFACE_FUNCTIONXYZ
(package private) static int
SURFACE_GEODESIC
(package private) static int
SURFACE_INTERSECT
(package private) static int
SURFACE_LCAOCARTOON
(package private) static int
SURFACE_LOBE
static int
SURFACE_LONEPAIR
(package private) static int
SURFACE_MEP
(package private) static int
SURFACE_MLP
(package private) static int
SURFACE_MOLECULAR
(package private) static int
SURFACE_MOLECULARORBITAL
(package private) static int
SURFACE_NCI
(package private) static int
SURFACE_NOMAP
(package private) static int
SURFACE_NONE
(package private) static int
SURFACE_PROPERTY
static int
SURFACE_RADICAL
(package private) static int
SURFACE_SASURFACE
(package private) static int
SURFACE_SOLVENT
(package private) static int
SURFACE_SPHERE
BS
surfaceAtoms
(package private) int
surfaceType
int
testFlags
javajs.util.P4
thePlane
(package private) float[]
theProperty
(package private) int
thisContour
java.lang.String[]
title
boolean
usePropertyForColorRange
(package private) float
valueMappedToBlue
(package private) float
valueMappedToRed
int[]
vertexSource
VolumeData
volumeData
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Constructor Summary
Constructors Constructor Description Parameters()
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description void
addSlabInfo(java.lang.Object[] slabObject)
private java.lang.String
getScriptParams()
(package private) void
initialize()
boolean
isFullyLit()
boolean
isInsideOut()
void
resetForMapping(boolean haveSurface)
reset some parameters at the "MAP" keyword or initially(package private) void
setAnisotropy(javajs.util.P3 pt)
(package private) boolean
setAtomicOrbital(float[] nlmZprs)
(package private) void
setEccentricity(javajs.util.P4 info)
void
setEllipsoidAF(float[] bList)
(package private) void
setEllipsoidP4(javajs.util.P4 v)
(package private) void
setFunctionXY(javajs.util.Lst<java.lang.Object> value)
(package private) void
setFunctionXYZ(javajs.util.Lst<java.lang.Object> value)
(package private) void
setLcao(java.lang.String type, int colorPtr)
(package private) void
setLobe(javajs.util.P4 v)
(package private) void
setLp(javajs.util.P4 v)
(package private) void
setMapRanges(SurfaceReader surfaceReader, boolean haveData)
(package private) void
setMep(float[] charges, boolean isMLP)
(package private) void
setMO(int iMo, float[] linearCombination)
(package private) void
setNci(boolean isPromolecular)
(package private) void
setPlane(javajs.util.P4 plane)
(package private) void
setRadical(javajs.util.P4 v)
(package private) void
setSolvent(java.lang.String propertyName, float radius)
(package private) void
setSphere(float radius, boolean isGeodesic)
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Field Detail
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STATE_UNINITIALIZED
public static final int STATE_UNINITIALIZED
- See Also:
- Constant Field Values
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STATE_INITIALIZED
public static final int STATE_INITIALIZED
- See Also:
- Constant Field Values
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STATE_DATA_READ
public static final int STATE_DATA_READ
- See Also:
- Constant Field Values
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STATE_DATA_COLORED
public static final int STATE_DATA_COLORED
- See Also:
- Constant Field Values
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state
public int state
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testFlags
public int testFlags
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logMessages
boolean logMessages
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logCompression
boolean logCompression
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logCube
boolean logCube
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isSilent
public boolean isSilent
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assocCutoff
float assocCutoff
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NO_ANISOTROPY
static final int NO_ANISOTROPY
- See Also:
- Constant Field Values
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IS_SILENT
static final int IS_SILENT
- See Also:
- Constant Field Values
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IS_SOLVENTTYPE
public static final int IS_SOLVENTTYPE
- See Also:
- Constant Field Values
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HAS_MAXGRID
static final int HAS_MAXGRID
- See Also:
- Constant Field Values
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IS_POINTMAPPABLE
static final int IS_POINTMAPPABLE
- See Also:
- Constant Field Values
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IS_SLABBABLE
static final int IS_SLABBABLE
- See Also:
- Constant Field Values
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dataType
public int dataType
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surfaceType
int surfaceType
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SURFACE_NONE
static final int SURFACE_NONE
- See Also:
- Constant Field Values
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SURFACE_SPHERE
static final int SURFACE_SPHERE
- See Also:
- Constant Field Values
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SURFACE_ELLIPSOID2
static final int SURFACE_ELLIPSOID2
- See Also:
- Constant Field Values
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SURFACE_ELLIPSOID3
static final int SURFACE_ELLIPSOID3
- See Also:
- Constant Field Values
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SURFACE_LOBE
static final int SURFACE_LOBE
- See Also:
- Constant Field Values
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SURFACE_LCAOCARTOON
static final int SURFACE_LCAOCARTOON
- See Also:
- Constant Field Values
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SURFACE_LONEPAIR
public static final int SURFACE_LONEPAIR
- See Also:
- Constant Field Values
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SURFACE_RADICAL
public static final int SURFACE_RADICAL
- See Also:
- Constant Field Values
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SURFACE_FUNCTIONXY
static final int SURFACE_FUNCTIONXY
- See Also:
- Constant Field Values
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SURFACE_FUNCTIONXYZ
static final int SURFACE_FUNCTIONXYZ
- See Also:
- Constant Field Values
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SURFACE_GEODESIC
static final int SURFACE_GEODESIC
- See Also:
- Constant Field Values
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SURFACE_SOLVENT
static final int SURFACE_SOLVENT
- See Also:
- Constant Field Values
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SURFACE_SASURFACE
static final int SURFACE_SASURFACE
- See Also:
- Constant Field Values
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SURFACE_MOLECULARORBITAL
static final int SURFACE_MOLECULARORBITAL
- See Also:
- Constant Field Values
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SURFACE_ATOMICORBITAL
static final int SURFACE_ATOMICORBITAL
- See Also:
- Constant Field Values
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SURFACE_MEP
static final int SURFACE_MEP
- See Also:
- Constant Field Values
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SURFACE_MLP
static final int SURFACE_MLP
- See Also:
- Constant Field Values
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SURFACE_MOLECULAR
static final int SURFACE_MOLECULAR
- See Also:
- Constant Field Values
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SURFACE_NCI
static final int SURFACE_NCI
- See Also:
- Constant Field Values
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SURFACE_INTERSECT
static final int SURFACE_INTERSECT
- See Also:
- Constant Field Values
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SURFACE_NOMAP
static final int SURFACE_NOMAP
- See Also:
- Constant Field Values
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SURFACE_PROPERTY
static final int SURFACE_PROPERTY
- See Also:
- Constant Field Values
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calculationType
java.lang.String calculationType
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atomRadiusData
public RadiusData atomRadiusData
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addHydrogens
boolean addHydrogens
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solventRadius
float solventRadius
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solventExtendedAtomRadius
float solventExtendedAtomRadius
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propertySmoothing
boolean propertySmoothing
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propertySmoothingPower
int propertySmoothingPower
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envelopeRadius
float envelopeRadius
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cavityRadius
float cavityRadius
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isCavity
boolean isCavity
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pocket
java.lang.Boolean pocket
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minSet
int minSet
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slabInfo
public javajs.util.Lst<java.lang.Object[]> slabInfo
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slabPlaneOffset
float slabPlaneOffset
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theProperty
float[] theProperty
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solvent_ptsPerAngstrom
float solvent_ptsPerAngstrom
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solvent_gridMax
int solvent_gridMax
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plane_ptsPerAngstrom
float plane_ptsPerAngstrom
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plane_gridMax
int plane_gridMax
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ANGSTROMS_PER_BOHR
static final float ANGSTROMS_PER_BOHR
- See Also:
- Constant Field Values
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defaultEdgeFractionBase
static final int defaultEdgeFractionBase
- See Also:
- Constant Field Values
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defaultEdgeFractionRange
static final int defaultEdgeFractionRange
- See Also:
- Constant Field Values
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defaultColorFractionBase
static final int defaultColorFractionBase
- See Also:
- Constant Field Values
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defaultColorFractionRange
static final int defaultColorFractionRange
- See Also:
- Constant Field Values
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defaultMappedDataMin
static final float defaultMappedDataMin
- See Also:
- Constant Field Values
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defaultMappedDataMax
static final float defaultMappedDataMax
- See Also:
- Constant Field Values
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defaultCutoff
static final float defaultCutoff
- See Also:
- Constant Field Values
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defaultOrbitalCutoff
static final float defaultOrbitalCutoff
- See Also:
- Constant Field Values
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defaultLobeCutoff
static final float defaultLobeCutoff
- See Also:
- Constant Field Values
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defaultOrbitalCutoffOld
static final float defaultOrbitalCutoffOld
- See Also:
- Constant Field Values
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defaultQMOrbitalCutoff
public static final float defaultQMOrbitalCutoff
- See Also:
- Constant Field Values
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defaultQMElectronDensityCutoff
static final float defaultQMElectronDensityCutoff
- See Also:
- Constant Field Values
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defaultContourCount
static final int defaultContourCount
- See Also:
- Constant Field Values
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nContourMax
static final int nContourMax
- See Also:
- Constant Field Values
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defaultColorNegative
static final int defaultColorNegative
- See Also:
- Constant Field Values
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defaultColorPositive
static final int defaultColorPositive
- See Also:
- Constant Field Values
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defaultColorNegativeLCAO
static final int defaultColorNegativeLCAO
- See Also:
- Constant Field Values
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defaultColorPositiveLCAO
static final int defaultColorPositiveLCAO
- See Also:
- Constant Field Values
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defaultSolventRadius
static final float defaultSolventRadius
- See Also:
- Constant Field Values
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defaultMepCutoff
static final float defaultMepCutoff
- See Also:
- Constant Field Values
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defaultMepMin
static final float defaultMepMin
- See Also:
- Constant Field Values
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defaultMepMax
static final float defaultMepMax
- See Also:
- Constant Field Values
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colorBySign
boolean colorBySign
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colorByPhase
boolean colorByPhase
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colorBySets
boolean colorBySets
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colorRgb
public int colorRgb
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colorNeg
public int colorNeg
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colorPos
public int colorPos
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colorPosLCAO
int colorPosLCAO
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colorNegLCAO
int colorNegLCAO
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colorPhase
int colorPhase
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colorDensity
public boolean colorDensity
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iAddGridPoints
public boolean iAddGridPoints
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atomIndex
int atomIndex
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isAngstroms
boolean isAngstroms
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scale
float scale
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scale3d
public float scale3d
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anisotropy
float[] anisotropy
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isAnisotropic
boolean isAnisotropic
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eccentricityMatrix
javajs.util.M3 eccentricityMatrix
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eccentricityMatrixInverse
javajs.util.M3 eccentricityMatrixInverse
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isEccentric
boolean isEccentric
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eccentricityScale
float eccentricityScale
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eccentricityRatio
float eccentricityRatio
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aniosU
float[] aniosU
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anisoB
float[] anisoB
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lcaoType
java.lang.String lcaoType
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functionInfo
public javajs.util.Lst<java.lang.Object> functionInfo
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psi_n
int psi_n
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psi_l
int psi_l
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psi_m
int psi_m
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psi_Znuc
float psi_Znuc
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psi_ptsPerAngstrom
float psi_ptsPerAngstrom
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psi_monteCarloCount
public int psi_monteCarloCount
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MEP_MAX_GRID
public static final int MEP_MAX_GRID
- See Also:
- Constant Field Values
-
mep_gridMax
int mep_gridMax
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mep_ptsPerAngstrom
float mep_ptsPerAngstrom
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mep_marginAngstroms
float mep_marginAngstroms
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mep_calcType
public int mep_calcType
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qmOrbitalType
int qmOrbitalType
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qmOrbitalCount
int qmOrbitalCount
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QM_TYPE_UNKNOWN
static final int QM_TYPE_UNKNOWN
- See Also:
- Constant Field Values
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QM_TYPE_GAUSSIAN
static final int QM_TYPE_GAUSSIAN
- See Also:
- Constant Field Values
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QM_TYPE_SLATER
static final int QM_TYPE_SLATER
- See Also:
- Constant Field Values
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QM_TYPE_NCI_PRO
static final int QM_TYPE_NCI_PRO
- See Also:
- Constant Field Values
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QM_TYPE_NCI_SCF
static final int QM_TYPE_NCI_SCF
- See Also:
- Constant Field Values
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QM_TYPE_VOLUME_DATA
static final int QM_TYPE_VOLUME_DATA
- See Also:
- Constant Field Values
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moData
public java.util.Map<java.lang.String,java.lang.Object> moData
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MO_MAX_GRID
public static final int MO_MAX_GRID
- See Also:
- Constant Field Values
-
qm_gridMax
int qm_gridMax
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qm_ptsPerAngstrom
float qm_ptsPerAngstrom
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qm_marginAngstroms
float qm_marginAngstroms
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qm_nAtoms
int qm_nAtoms
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qm_moNumber
int qm_moNumber
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qm_moLinearCombination
float[] qm_moLinearCombination
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center
javajs.util.P3 center
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point
javajs.util.P3 point
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distance
float distance
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allowVolumeRender
public boolean allowVolumeRender
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script
public java.lang.String script
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bsSelected
public BS bsSelected
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bsIgnore
public BS bsIgnore
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bsSolvent
public BS bsSolvent
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func
public java.lang.Object func
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title
public java.lang.String[] title
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blockCubeData
boolean blockCubeData
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readAllData
boolean readAllData
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fileIndex
int fileIndex
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fileName
public java.lang.String fileName
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modelIndex
public int modelIndex
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modelInvRotation
public javajs.util.M4 modelInvRotation
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isXLowToHigh
public boolean isXLowToHigh
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insideOut
boolean insideOut
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dataXYReversed
boolean dataXYReversed
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cutoff
public float cutoff
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sigma
public float sigma
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cutoffAutomatic
boolean cutoffAutomatic
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isCutoffAbsolute
public boolean isCutoffAbsolute
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isPositiveOnly
public boolean isPositiveOnly
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rangeAll
boolean rangeAll
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rangeSelected
boolean rangeSelected
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rangeDefined
public boolean rangeDefined
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valueMappedToRed
float valueMappedToRed
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valueMappedToBlue
float valueMappedToBlue
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mappedDataMin
float mappedDataMin
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mappedDataMax
float mappedDataMax
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isColorReversed
boolean isColorReversed
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isBicolorMap
public boolean isBicolorMap
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isSquared
public boolean isSquared
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isSquaredLinear
public boolean isSquaredLinear
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thePlane
public javajs.util.P4 thePlane
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isContoured
public boolean isContoured
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nContours
int nContours
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thisContour
int thisContour
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contourFromZero
boolean contourFromZero
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parameters
float[] parameters
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resolution
public float resolution
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downsampleFactor
int downsampleFactor
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maxSet
int maxSet
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contoursDiscrete
public float[] contoursDiscrete
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contourColixes
public short[] contourColixes
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contourIncrements
javajs.util.P3 contourIncrements
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boundingBox
public javajs.util.P3[] boundingBox
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bsExcluded
public BS[] bsExcluded
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contourType
public int contourType
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colorSchemeTranslucent
public boolean colorSchemeTranslucent
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colorEncoder
public ColorEncoder colorEncoder
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usePropertyForColorRange
public boolean usePropertyForColorRange
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isPeriodic
public boolean isPeriodic
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doFullMolecular
public boolean doFullMolecular
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propertyDistanceMax
public float propertyDistanceMax
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randomSeed
public int randomSeed
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fullyLit
public boolean fullyLit
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vertexSource
public int[] vertexSource
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intersection
public BS[] intersection
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origin
public javajs.util.P3 origin
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steps
public javajs.util.P3 steps
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points
public javajs.util.P3 points
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volumeData
public VolumeData volumeData
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contactPair
public ContactPair contactPair
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mapLattice
public javajs.util.P3 mapLattice
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extendGrid
public float extendGrid
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isMapped
public boolean isMapped
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showTiming
public boolean showTiming
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pointSize
public float pointSize
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isModelConnected
public boolean isModelConnected
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surfaceAtoms
public BS surfaceAtoms
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Method Detail
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initialize
void initialize()
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resetForMapping
public void resetForMapping(boolean haveSurface)
reset some parameters at the "MAP" keyword or initially- Parameters:
haveSurface
-
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setAnisotropy
void setAnisotropy(javajs.util.P3 pt)
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setEccentricity
void setEccentricity(javajs.util.P4 info)
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setPlane
void setPlane(javajs.util.P4 plane)
-
setSphere
void setSphere(float radius, boolean isGeodesic)
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setEllipsoidP4
void setEllipsoidP4(javajs.util.P4 v)
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setEllipsoidAF
public void setEllipsoidAF(float[] bList)
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setLobe
void setLobe(javajs.util.P4 v)
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getScriptParams
private java.lang.String getScriptParams()
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setLp
void setLp(javajs.util.P4 v)
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setRadical
void setRadical(javajs.util.P4 v)
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setLcao
void setLcao(java.lang.String type, int colorPtr)
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setSolvent
void setSolvent(java.lang.String propertyName, float radius)
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setFunctionXY
void setFunctionXY(javajs.util.Lst<java.lang.Object> value)
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setFunctionXYZ
void setFunctionXYZ(javajs.util.Lst<java.lang.Object> value)
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setAtomicOrbital
boolean setAtomicOrbital(float[] nlmZprs)
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setMep
void setMep(float[] charges, boolean isMLP)
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setNci
void setNci(boolean isPromolecular)
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setMO
void setMO(int iMo, float[] linearCombination)
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setMapRanges
void setMapRanges(SurfaceReader surfaceReader, boolean haveData)
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addSlabInfo
public void addSlabInfo(java.lang.Object[] slabObject)
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isInsideOut
public boolean isInsideOut()
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isFullyLit
public boolean isFullyLit()
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