Class Fitting

initialize

name -- name of this fitting

Overrides: organizer.Organizer.__init__

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

other -- ref to other object
return value: reference to copied object

Overrides: organizer.Organizer.copy

load data from a zipped project file

z -- zipped project file
subpath -- path to its own storage within project file

returns a tree of internal hierachy

Overrides: organizer.Organizer.load

save data from a zipped project file

z       -- zipped project file
subpath -- path to its own storage within project file

Overrides: organizer.Organizer.save

Make a copy stripped of all unpickleable data members.
The copy should be suitable for pickling and has the
following data members removed:
    controlCenter, lock, pauseEvent, thread

returns reference to stripped copy

Update parameters dictionary from active constraints.

returns self.parameters

Change a parameter index to a new value.

This will replace all instances of one parameter name with another in
the containing fit.

queue or dequeue self

enter -- True to queue, False to dequeue

get a PDFfit2 instance either locally or remotely
        

Output bond angle defined by atoms i, j, k.
The angle is calculated using the shortest lengths ji and jk with
respect to periodic boundary conditions.

struc   -- instance of PDFStructure
i, j, k -- atom indices starting at 1

No return value.  The result should be automatically added to
the Output Window, because all server output is sent there.

Raise ControlValueError for invalid indices i, j, k.

Output shortest bond between atoms i, j.
Periodic boundary conditions are applied to find the shortest bond.

struc   -- instance of PDFStructure
i, j    -- atom indices starting at 1

No return value.  The result should be automatically added to
the Output Window, because all server output is sent there.

Raise ControlValueError for invalid indices i, j.

Output all a1-a2 bond lenghts within specified range.

struc  -- instance of PDFStructure
a1     -- symbol of the first element in pair or "ALL"
a2     -- symbol of the second element in pair or "ALL"
lb     -- lower bond length boundary
ub     -- upper bond length boundary

No return value.  The result should be automatically added to
the Output Window, because all server output is sent there.

Raise ControlValueError for invalid element symbols.

pause ( self, bPause = None ) --> pause a fitting process

bPause -- True to pause, False to restart. If None, it will figure out 
        by itself.

check if fitting thread is running

return: True if running, False otherwise

close up the fitting in order to exit

force -- if force to exit

Overrides: pdfcomponent.PDFComponent.close

build up a data name dictionary, which will map data name to a
unique index

The private dataNameDict has such strcture:
{ 'd_data1':{'Gobs':12, 'Gcalc':11, ....},
  'd_data2':{'Gobs':10, 'Gcalc':9, ....},
  ...
  'p_ph1':{'lat(1)':1,'lat(2)':2, .....},
  'p_ph1':{'lat(1)':3,'lat(2)':4, .....},
  ...
  'f_fit':{'rw':100, 1:101, 2:102}
}

The value of each sub-dict is the corresponding index of this data
item in the snapshot.
The prefix d_ p_ f_ make dataset,struc,fitname unique within the 
shared name space of dictionary

after a refinement step is done, append all data from self to the 
historical storage, i.e., self.snapshots        

source -- where to get the fitted data, in deed it's a PdfFit2 instance

Run a single step of the fit.

return value: True if refinement is finished, otherwise False 

get names of data item which can be plotted as y

returns a name str list

get names of data item which can be plotted as x

returns a name str list

get self's data member

name -- data item name
step -- step info, it can be:
        (1) a number ( -1 means latest step ): for single step
        (2) a list of numbers: for multiple steps
        (3) None: for all steps

returns data object, be it a single number, a list, or a list of list

return all applicable meta data names
        

get meta data value

name -- meta data name
returns meta data value