#!/usr/bin/env python
##############################################################################
#
# PDFgui by DANSE Diffraction group
# Simon J. L. Billinge
# (c) 2006 trustees of the Michigan State University.
# All rights reserved.
#
# File coded by: Jiwu Liu
#
# See AUTHORS.txt for a list of people who contributed.
# See LICENSE.txt for license information.
#
##############################################################################
from diffpy.pdfgui.control.calculation import Calculation
from diffpy.pdfgui.control.controlerrors import ControlTypeError
from diffpy.pdfgui.control.fitdataset import FitDataSet
from diffpy.pdfgui.control.fitstructure import FitStructure
from diffpy.pdfgui.control.pdfcomponent import PDFComponent
# Search datasets for spdiameter and its constraints
[docs]
def spd_assigned(ds):
return bool(ds.spdiameter)
[docs]
def spd_constrained(ds):
return "spdiameter" in ds.constraints
[docs]
class Organizer(PDFComponent):
"""Base class for Fitting. It holds separate lists of datasets, strucs and
calculations.
datasets: dataset list
strucs: structure list
calcs: calculation list
"""
def __init__(self, name):
"""initialize.
name -- component name
"""
from diffpy.pdfgui.control.pdflist import PDFList
PDFComponent.__init__(self, name)
self.datasets = PDFList()
self.strucs = PDFList()
self.calcs = PDFList()
# self.metadata is created but not pickled only for the purpose
# of plotting. It holds common metadata from all its datasets
self.metadata = {}
# controlCenter is the reference to global PDFGuiControl object
from diffpy.pdfgui.control.pdfguicontrol import pdfguicontrol
self.controlCenter = pdfguicontrol()
def __findList(self, id):
if isinstance(id, FitDataSet):
return self.datasets
elif isinstance(id, FitStructure):
return self.strucs
elif isinstance(id, Calculation):
return self.calcs
else:
emsg = "Unknown type object '%s'" % id.name
raise ControlTypeError(emsg)
[docs]
def add(self, id, position=None):
"""Add structure/dataset/calculation.
id -- reference to structure/dataset/calculation
position -- position to insert, by default the last one
"""
objList = self.__findList(id)
if position is None:
position = len(objList)
objList.insert(position, id)
# successfully added, set the object owner
id.owner = self
[docs]
def remove(self, id):
"""Remove structure/dataset/calculation.
id -- reference to structure/dataset/calculation
"""
objList = self.__findList(id)
objList.remove(id)
return id
[docs]
def rename(self, id, newname):
"""Rename structure/dataset/calculation.
id -- reference to structure/dataset/calculation
newname -- new name to be given
"""
objList = self.__findList(id)
objList.rename(id.name, newname)
[docs]
def index(self, id):
"""Find the position of item in the list.
id -- id of object
return : object position
"""
objList = self.__findList(id)
return objList.index(id.name)
[docs]
def hasStructures(self):
"""Check to see if there are structures."""
return len(self.strucs) > 0
[docs]
def getStructure(self, pos):
"""Get structure by position.
pos -- the position of structure in the list
"""
# The function can only be called by gui code. So don't catch IndexError
# Any IndexError is a program bug thus should be propagated as is.
return self.strucs[pos]
[docs]
def hasDataSets(self):
"""Check to see if there are datasets."""
return len(self.datasets) > 0
[docs]
def getDataSet(self, pos):
"""Get dataset by position.
pos -- the position of dataset in the list
"""
# The function can only be called by gui code. So don't catch IndexError
# Any IndexError is a program bug thus should be propagated as is.
return self.datasets[pos]
[docs]
def hasCalculations(self):
"""Check to see if there are calculations."""
return len(self.calcs) > 0
[docs]
def getCalculation(self, pos):
"""Get calculation by position.
pos -- the position of calculation in the list
"""
# The function can only be called by gui code. So don't catch IndexError
# Any IndexError is a program bug thus should be propagated as is.
return self.calcs[pos]
[docs]
def load(self, z, subpath):
"""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 hierarchy
"""
# subpath = projName/myName/
from urllib.parse import unquote_plus
subs = subpath.split("/")
rootDict = z.fileTree[subs[0]][subs[1]]
if "structure" in rootDict:
for strucName in rootDict["structure"].keys():
struc = FitStructure(unquote_plus(strucName))
struc.load(z, subpath + "structure/" + strucName + "/")
self.add(struc)
if "dataset" in rootDict:
for datasetName in rootDict["dataset"].keys():
dataset = FitDataSet(unquote_plus(datasetName))
dataset.load(z, subpath + "dataset/" + datasetName + "/")
self.add(dataset)
if "calculation" in rootDict:
for calcName in rootDict["calculation"].keys():
calc = Calculation(unquote_plus(calcName))
calc.load(z, subpath + "calculation/" + calcName + "/")
self.add(calc)
self.__forward_spdiameter()
return self.organization()
[docs]
def save(self, z, subpath):
"""Save data from a zipped project file.
z -- zipped project file
subpath -- path to its own storage within project file
"""
# strucs and datasets
from urllib.parse import quote_plus
for struc in self.strucs:
struc.save(z, subpath + "structure/" + quote_plus(struc.name) + "/")
for dataset in self.datasets:
dataset.save(z, subpath + "dataset/" + quote_plus(dataset.name) + "/")
for calc in self.calcs:
calc.save(z, subpath + "calculation/" + quote_plus(calc.name) + "/")
return
[docs]
def copy(self, other=None):
"""Copy self to other. if other is None, create an instance.
other -- ref to other object
returns reference to copied object
"""
if other is None:
other = Organizer(self.name)
for dataset in self.datasets:
other.add(dataset.copy())
for struc in self.strucs:
other.add(struc.copy())
for calc in self.calcs:
other.add(calc.copy())
return other
[docs]
def organization(self):
"""Get internal organization.
returns a tree of internal hierarchy
"""
org = [None] * 4
org[0] = self
org[1] = []
for dataset in self.datasets:
org[1].append((dataset.name, dataset))
org[2] = []
for struc in self.strucs:
org[2].append((struc.name, struc))
org[3] = []
for calc in self.calcs:
org[3].append((calc.name, calc))
return org
def __forward_spdiameter(self):
"""Copy spdiameter value loaded from fit or calculation to phase.
This method takes care of loading old PDFgui projects where
spdiameter belonged to FitDataSet or Calculation classes. It
should be called only from the Organizer.load method.
"""
# Jump out if any of structures has spdiameter set
for stru in self.strucs:
if stru.getvar("spdiameter"):
return
# Figure out the value and constraint for spdiameter.
# The highest priority is for a dataset with constrained spdiameter,
# then for dataset with assigned spdiameter and finally from
# a calculation.
spd_val = spd_cns = None
constrained_datas = list(filter(spd_constrained, self.datasets))
assigned_datas = list(filter(spd_assigned, self.datasets))
assigned_calcs = list(filter(spd_assigned, self.calcs))
if constrained_datas:
spd_val = constrained_datas[0].spdiameter
spd_cns = constrained_datas[0].constraints["spdiameter"]
elif assigned_datas:
spd_val = assigned_datas[0].spdiameter
elif assigned_calcs:
spd_val = assigned_calcs[0].spdiameter
# assign spd_val to all structures that don't have it set
for stru in self.strucs:
if spd_val and not stru.getvar("spdiameter"):
stru.setvar("spdiameter", spd_val)
if spd_cns:
stru.constraints.setdefault("spdiameter", spd_cns)
# finally remove any spdiameter constraints from all datasets
for ds in self.datasets:
ds.constraints.pop("spdiameter", None)
return
# End of class Organizer
# simple test code
if __name__ == "__main__":
Organizer("name")
# End of file