def alloc(self, stype, qmax, qdamp, rmin, rmax, rlen):
"""Allocate space for a PDF calculation.
The structure from which to calculate the PDF must first be imported with
the read_struct() or read_struct_string() method.
stype -- 'X' (xray) or 'N' (neutron)
qmax -- maximum q value
qdamp -- instrumental q-resolution factor
rmin -- minimum r-value of calculation
rmax -- maximum r-value of calculation
rlen -- number of data points in calculation
"""
# convert last fit to calculation
last = self._fits[-1]
newcalc = Calculation(last.name)
newcalc.strucs = last.strucs
newcalc.stype = stype
newcalc.qmax = qmax
newcalc.qdamp = qdamp
newcalc.rmin = rmin
newcalc.rmax = rmax
newcalc.rlen = rlen
newcalc.rstep = (rmax - rmin) / (rlen - 1)
self._fits[-1] = newcalc
return
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 hierachy
"""
# subpath = projName/myName/
from diffpy.pdfgui.utils import unquote_plain
subs = subpath.split('/')
rootDict = z.fileTree[subs[0]][subs[1]]
if rootDict.has_key('structure'):
for strucName in rootDict['structure'].keys():
struc = FitStructure(unquote_plain(strucName))
struc.load(z, subpath + 'structure/' + strucName + '/')
self.add(struc)
if rootDict.has_key('dataset'):
for datasetName in rootDict['dataset'].keys():
dataset = FitDataSet(unquote_plain(datasetName))
dataset.load(z, subpath + 'dataset/' + datasetName + '/')
self.add(dataset)
if rootDict.has_key('calculation'):
for calcName in rootDict['calculation'].keys():
calc = Calculation(unquote_plain(calcName))
calc.load(z, subpath + 'calculation/' + calcName + '/')
self.add(calc)
self.__forward_spdiameter()
return self.organization()
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 hierachy
"""
# subpath = projName/myName/
from diffpy.pdfgui.utils import unquote_plain
subs = subpath.split('/')
rootDict = z.fileTree[subs[0]][subs[1]]
if rootDict.has_key('structure'):
for strucName in rootDict['structure'].keys():
struc = FitStructure(unquote_plain(strucName))
struc.load(z, subpath + 'structure/' + strucName + '/')
self.add(struc)
if rootDict.has_key('dataset'):
for datasetName in rootDict['dataset'].keys():
dataset = FitDataSet(unquote_plain(datasetName))
dataset.load(z, subpath + 'dataset/' + datasetName + '/')
self.add(dataset)
if rootDict.has_key('calculation'):
for calcName in rootDict['calculation'].keys():
calc = Calculation(unquote_plain(calcName))
calc.load(z, subpath + 'calculation/' + calcName + '/')
self.add(calc)
self.__forward_spdiameter()
return self.organization()
def alloc(self, stype, qmax, qdamp, rmin, rmax, rlen):
"""Allocate space for a PDF calculation.
The structure from which to calculate the PDF must first be imported with
the read_struct() or read_struct_string() method.
stype -- 'X' (xray) or 'N' (neutron)
qmax -- maximum q value
qdamp -- instrumental q-resolution factor
rmin -- minimum r-value of calculation
rmax -- maximum r-value of calculation
rlen -- number of data points in calculation
"""
# convert last fit to calculation
lastidx = len(self._fits) - 1
last = self._fits[-1]
newcalc = Calculation(last.name)
newcalc.strucs = last.strucs
newcalc.stype = stype
newcalc.qmax = qmax
newcalc.qdamp = qdamp
newcalc.rmin = rmin
newcalc.rmax = rmax
newcalc.rlen = rlen
newcalc.rstep = (rmax - rmin)/(rlen - 1)
self._fits[-1] = newcalc
return
class TestCalculation(unittest.TestCase):
def setUp(self):
self.calc = Calculation('calc')
return
def tearDown(self):
return
# def test___init__(self):
# """check Calculation.__init__()
# """
# return
#
# def test__getStrId(self):
# """check Calculation._getStrId()
# """
# return
def test_setRGrid(self):
"""check Calculation.setRGrid()
"""
# helper function
def rgriddata(calc):
rv = (calc.rmin, calc.rstep, calc.rmax, calc.rlen)
return rv
# original data:
rgd0 = rgriddata(self.calc)
# test input argument checks
self.assertRaises(ControlValueError,
self.calc.setRGrid, rmin=-1)
self.assertRaises(ControlValueError,
self.calc.setRGrid, rmin=0)
self.assertRaises(ControlValueError,
self.calc.setRGrid, rmin=500)
self.assertRaises(ControlValueError,
self.calc.setRGrid, rstep=0)
self.assertRaises(ControlValueError,
self.calc.setRGrid, rmax=1e-10)
# data should be the same
self.assertEqual(rgd0, rgriddata(self.calc))
# check round-offs for very close values
self.calc.setRGrid(1, 0.2, 10.0 - 1e-14)
self.assertEqual(1, self.calc.rmin)
self.assertEqual(10, self.calc.rmax)
self.assertEqual(0.2, self.calc.rstep)
self.assertEqual(46, self.calc.rlen)
# range should cover the argument range.
self.calc.setRGrid(1, 0.7, 10)
self.assertEqual(1, self.calc.rmin)
self.assertTrue(10 < self.calc.rmax)
self.assertEqual(0.7, self.calc.rstep)
return
def newCalculation(self, targetID, name, position=None):
"""insert a new instance of Calculation to a Fitting
targetID -- reference to Fitting
name -- unique name for this Calculation
position -- where Calculation is inserted, default is last place
return: Calculation reference
"""
calculation = Calculation(name)
targetID.add(calculation, position)
return calculation
def setUp(self):
self.calc = Calculation('calc')
return
