Python: module atomProbProjection

atomProbProjection

AtomProbProjection - a subclass of atomPtob.AtomProb for creating two-dimensional projections of molecular systems. In addition to the methods of AtomProb, this class has these accessors: useGaussianBlurring - perform Gaussian blurring of the projection blurEpsilon - parameter controlling the Gaussian cutoff. A small value will sample more of the Gaussian tail, increasing compute time, while too large a value will give discontinuities at the edge of the distributions [1e-6]. # This file was automatically generated by SWIG (http://www.swig.org). # Version 4.0.2 # # Do not make changes to this file unless you know what you are doing--modify # the SWIG interface file instead.

Classes

atomProb.AtomProb(builtins.object)

AtomProbProjection

class AtomProbProjection(atomProb.AtomProb)

AtomProbProjection(*args, **kwargs)

Method resolution order:: AtomProbProjection; atomProb.AtomProb; builtins.object

Methods defined here:

__init__(self, *args, **kwargs): Initialize self. See help(type(self)) for accurate signature.

__repr__ = _swig_repr(self)

blurEpsilon(self, *args, **kwargs) -> 'float_type const'

calc(self, *args, **kwargs) -> 'void'

calcGradient(self, *args, **kwargs) -> 'void'

info(self, *args, **kwargs) -> 'String'

qc(self, *args, **kwargs) -> 'Vec3 const'

radiusGradient(self, *args, **kwargs) -> 'CDSVector< float_type >'

setBlurEpsilon(self, *args, **kwargs) -> 'void'

setQc(self, *args, **kwargs) -> 'void'

setUseGaussianBlurring(self, *args, **kwargs) -> 'void'

useGaussianBlurring(self, *args, **kwargs) -> 'bool const'

Static methods defined here:

__swig_destroy__ = delete_AtomProbProjection(...)

Data descriptors defined here:

thisown: The membership flag

unblurred

Methods inherited from atomProb.AtomProb:

atomRadius(self, *args, **kwargs) -> 'double'

atomWeights(self, *args, **kwargs) -> 'CDSVector< float_type > const'

copyGrid(self, *args, **kwargs) -> 'void'

distType(self, *args, **kwargs) -> 'AtomProb::DistType'

generateGrid(self, *args, **kwargs) -> 'bool const'

getGrid(self, *args, **kwargs) -> 'DensityGrid *'

gridParams(self, *args, **kwargs) -> 'DensityGrid_Params const'

mapResolution(self, *args, **kwargs) -> 'float_type const'

mapType(self, *args, **kwargs) -> 'AtomProb::MapType'

modified(self, *args, **kwargs) -> 'bool'

orientation(self, *args, **kwargs) -> 'Mat3 const'

pyXplorHelp(self, *args, **kwargs) -> 'String'

radii(self, *args, **kwargs) -> 'CDSVector< float_type > const'

scaleType(self, *args, **kwargs) -> 'AtomProb::ScaleType'

selection(self, *args, **kwargs) -> 'AtomSel'

setAtomRadius(self, *args, **kwargs) -> 'void'

setAtomWeights(self, *args, **kwargs) -> 'void'

setDistType(self, *args, **kwargs) -> 'void'

setGenerateGrid(self, *args, **kwargs) -> 'void'

setGridParams(self, *args, **kwargs) -> 'void'

setIsProjection(s, isProjection): backwards compatibility

setMapResolution(self, *args, **kwargs) -> 'void'

setMapType(self, *args, **kwargs) -> 'void'

setOrientation(self, *args, **kwargs) -> 'void'

setRadii(self, *args, **kwargs) -> 'void'

setScaleType(self, *args, **kwargs) -> 'void'

setTranslation(self, *args, **kwargs) -> 'void'

setVerbose(self, *args, **kwargs) -> 'void'

setWeights(self, *args, **kwargs) -> 'void'

translation(self, *args, **kwargs) -> 'Vec3 const'

updateValues(self, *args, **kwargs) -> 'void'

val(self, *args, **kwargs) -> 'double'

verbose(self, *args, **kwargs) -> 'bool const'

weights(self, *args, **kwargs) -> 'CDSVector< float_type >'

writeEDM(self, *args, **kwargs) -> 'void'

Data descriptors inherited from atomProb.AtomProb:

__dict__: dictionary for instance variables (if defined)

__weakref__: list of weak references to the object (if defined)

d_dR

d_dt

Data and other attributes inherited from atomProb.AtomProb:

AMPLITUDE = 0

DENSITY = 0

DISTRIBUTION = 1

FLAT = 3

GAUSSIAN = 1

HEIGHT = 2

NORMALIZE = 2

OFF = 4

PROJECTION = 1

QUARTIC = 0

QUARTICSPREAD = 2

VOLUME = 5

Functions

pyXplorHelp(*args) -> 'String'

toAtomProbProjection(*args, **kwargs) -> 'AtomProbProjection *'

Data
		__CDSVector_hh__ = 1