Python: module atomProbProjection
 
atomProbProjection
index


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 *'
getGridRaw(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