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diffpy.srrietveld
Package diffpy :: Package srrietveld :: Module atom :: Class Atom
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Class Atom

source code

                       object --+        
                                |        
refinementdata.hdf5.object.Object --+    
                                    |    
   refinementdata.refinable.Refinable --+
                                        |
                                       Atom

Atom is a Refinable component which contains multiple parameters.
A composite function may also contain other functions.

data member:
    
    formula: a string of the function definition in C style
    variables: a space separated string of all variables in the formula
Instance Methods
 
__init__(self, owner, name=None, handle=None, formula=None, variables=None, shape=None)
Initialization.		 source code
 
getBiso(self)
Get the Biso values		 source code
 
getBisoSigma(self)
Get the Biso standard deviations		 source code
 
getEngineType(self)
Get the engine type for this refinement		 source code
 
getName(self)
Get atom name.		 source code
 
getOccupation(self)
Get the occupations of the atom		 source code
 
getType(self)
Get atom type		 source code
 
getUiso(self)
Get the Uiso values		 source code
 
getUisoSigma(self)
Get the Uiso standard deviations		 source code
 
getX(self)
Get the x fractional coordinates		 source code
 
getXSigma(self)
Get the x fractional coordinate standard deviations		 source code
 
getY(self)
Get the y fractional coordinates		 source code
 
getYSigma(self)
Get the y fractional coordinate standard deviations		 source code
 
getZ(self)
Get the z fractional coordinates		 source code
 
getZSigma(self)
Get the z fractional coordinate standard deviations		 source code

Inherited from refinementdata.refinable.Refinable: addHistory, addHistoryByPath, addSigma, addSigmaByPath, findRefinement, getHistory, getHistoryByPath, getSigma, getSigmaByPath, listHistories, listRefined, loadLocalObjects, removeHistory, update

Inherited from refinementdata.hdf5.object.Object: addObject, copy, copyMeta, delete, exportFile, get, getAttr, getByPath, getFlatIndex, getMetaData, getMultiDimIndex, getObject, getPyObj, hasAttr, hasMeta, importFile, isDescendant, list, listAttrs, listNames, listObjects, load, loadLocalData, loadObject, move, range, readStr, removeObject, rename, repeat, replicate, reshape, save, set, setAttr, setByPath, setLabels, setPyObj, unset, unsetAttr, writeStr

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

Inherited from refinementdata.hdf5.object.Object: labels, name, ndim, path

Inherited from object: __class__

Method Details

__init__(self, owner, name=None, handle=None, formula=None, variables=None, shape=None)
(Constructor)

source code 

Initialization.

Parameters:
  • owner (a data project) - the owner, which is usually a refinement.
  • handle (a HDF5Handle object) - a HDF5Handle pointing to the underlying HDF5 node.
  • formula (string) - a string of the function definition in C style
  • variables (a space separated string) - a space separated string of all variables

    A name is passed to the initialization method when creating a node.

    A handle is passed to the inialization method in two cases:

    1. when loading from a HDF5 file;
    2. when creating a HDF5 file but the object is a hard link to a preexisiting one.

    In the case when both name and handle are given, name will be simply ignored. In the case when neither name nor handle is given, an exception will be raised.

    Generally, in the scripting interface, users do not have to call this constructor directly

  • name (string @param name the name of the pattern)
Overrides: object.__init__

getBiso(self)

source code 

Get the Biso values

Returns:
the Biso values

getBisoSigma(self)

source code 

Get the Biso standard deviations

Returns:
the Biso standard deviations

getEngineType(self)

source code 

Get the engine type for this refinement

Returns:
the string of the engine type, for example "gsas" or "fullprof"

getName(self)

source code 

Get atom name. The atom name is the atom type with the id number

Returns:
the atom name string

getOccupation(self)

source code 

Get the occupations of the atom

Returns:
the occupation values

getType(self)

source code 

Get atom type

Returns:
the atoms type

getUiso(self)

source code 

Get the Uiso values

Returns:
the Uiso values

getUisoSigma(self)

source code 

Get the Uiso standard deviations

Returns:
the Uiso standard deviations

getX(self)

source code 

Get the x fractional coordinates

Returns:
the x fractional coordinate values

getXSigma(self)

source code 

Get the x fractional coordinate standard deviations

Returns:
the x fractional coordinate standard deviations

getY(self)

source code 

Get the y fractional coordinates

Returns:
the y fractional coordinate values

getYSigma(self)

source code 

Get the y fractional coordinate standard deviations

Returns:
the y fractional coordinate standard deviations

getZ(self)

source code 

Get the z fractional coordinates

Returns:
the z fractional coordinate values

getZSigma(self)

source code 

Get the z fractional coordinate standard deviations

Returns:
the z fractional coordinate standard deviations

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diffpy.srrietveld
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