Package diffpy :: Package pdfgui :: Package control :: Module pdfstructure :: Class PDFStructure

Class PDFStructure

                               object --+    
                                        |    
                pdfcomponent.PDFComponent --+
                                            |
                       object --+           |
                                |           |
                             list --+       |
                                    |       |
        Structure.structure.Structure --+   |
                                        |   |
Structure.pdffitstructure.PDFFitStructure --+
                                            |
                                           PDFStructure

Known Subclasses:: fitstructure.FitStructure

PDFStructure contains structure information, which can be used for 3D
rendering as well as structure refinement.

Instance Methods

[hide private]

__init__(self, name, *args, **kwargs)
Initialize PDFStructure.

source code

read(self, filename, format='auto')
Load structure from a file, raise ControlFileError for invalid or unknown structure format. source code

copy(self, other=None)
copy self to other.

source code

setvar(self, var, value)
assign to data member using PdfFit-style variable This can be used when applying constraint equations with particular parameter values.

source code

getvar(self, var)
obtain value corresponding to PdfFit phase variable var This can be used when guessing Parameter values from constraints dictionary.

source code

Inherited from pdfcomponent.PDFComponent: close

Inherited from Structure.pdffitstructure.PDFFitStructure: readStr

Inherited from Structure.structure.Structure: __setitem__, __setslice__, __str__, addNewAtom, angle, append, distance, extend, getAtom, getLabels, getLastAtom, insert, placeInLattice, write, writeStr

Inherited from Structure.structure.Structure (private): _get_lattice, _set_lattice, _uncache, _update_labels

Inherited from list: __add__, __contains__, __delitem__, __delslice__, __eq__, __ge__, __getattribute__, __getitem__, __getslice__, __gt__, __hash__, __iadd__, __imul__, __iter__, __le__, __len__, __lt__, __mul__, __ne__, __new__, __repr__, __reversed__, __rmul__, count, index, pop, remove, reverse, sort

Inherited from object: __delattr__, __reduce__, __reduce_ex__, __setattr__

Class Variables

[hide private]

_allowed_pdffit_vars = {'delta1': None, 'delta2': None, 'rcut'...

Properties

[hide private]

Inherited from Structure.structure.Structure: lattice

Inherited from object: __class__

Method Details

[hide private]

init(self, name, *args, **kwargs)
(Constructor)

source code

Initialize PDFStructure.

name         -- name of this PDFStructure.
args, kwargs -- optional arguments passed to parent Structure class

Overrides: pdfcomponent.PDFComponent.__init__

read(self, filename, format=`'auto'`)

source code

Load structure from a file, raise ControlFileError for invalid
or unknown structure format.

filename -- file to be loaded
format   -- structure format such as 'pdffit', 'pdb', 'xyz'.  When
            'auto' all available formats are tried in a row.

Return instance of StructureParser used to load the data.
See Structure.read() for more info.

Overrides: Structure.pdffitstructure.PDFFitStructure.read

copy(self, other=None)

source code

copy self to other. if other is None, create an instance

other -- ref to other object

returns reference to copied object

setvar(self, var, value)

source code

assign to data member using PdfFit-style variable
This can be used when applying constraint equations with particular
parameter values.

var   -- string representation of PdfFit variable.  Possible values:
         pscale, spdiameter, stepcut, delta1, delta2, sratio, rcut,
         lat(n), where n=1..6,  x(i), y(i), z(i), occ(i), u11(i),
         u22(i), u33(i), u12(i), u13(i), u23(i), where i=1..Natoms
value -- new value of the variable

getvar(self, var)

source code

obtain value corresponding to PdfFit phase variable var
This can be used when guessing Parameter values from constraints
dictionary.

var   -- string representation of PdfFit variable.  Possible values:
         pscale, spdiameter, stepcut, delta1, delta2, sratio, rcut,
         lat(n), where n = 1..6,  x(i), y(i), z(i), occ(i), u11(i),
         u22(i), u33(i), u12(i), u13(i), u23(i), where i=1..Natoms

returns value of var

Class Variable Details

[hide private]

_allowed_pdffit_vars

Value:

{'delta1': None,
 'delta2': None,
 'rcut': None,
 'spdiameter': None,
 'sratio': None,
 'stepcut': None}

Class PDFStructure

__init__(self, name, *args, **kwargs) (Constructor)

read(self, filename, format='auto')

copy(self, other=None)

setvar(self, var, value)

getvar(self, var)

_allowed_pdffit_vars

init(self, name, *args, **kwargs)
(Constructor)

read(self, filename, format=`'auto'`)