def test_loadData_1column(self):
"""check loading of one-column data.
"""
d1c = numpy.arange(1, 6)
d = loadData(loaddata01, usecols=[0], minrows=1)
self.failUnless(numpy.array_equal(d1c, d))
d = loadData(loaddata01, usecols=[0], minrows=2)
self.failUnless(numpy.array_equal(d1c, d))
d = loadData(loaddata01, usecols=[0], minrows=3)
self.failIf(numpy.array_equal(d1c, d))
return
def test_loadData_1column(self):
"""check loading of one-column data.
"""
d1c = numpy.arange(1, 6)
d = loadData(loaddata01, usecols=[0], minrows=1)
self.failUnless(numpy.array_equal(d1c, d))
d = loadData(loaddata01, usecols=[0], minrows=2)
self.failUnless(numpy.array_equal(d1c, d))
d = loadData(loaddata01, usecols=[0], minrows=3)
self.failIf(numpy.array_equal(d1c, d))
return
def test_loadData_default(self):
"""check loadData() with default options
"""
d2c = numpy.array([[3, 31], [4, 32], [5, 33]])
self.assertRaises(IOError, loadData, 'doesnotexist')
# the default minrows=10 makes it read from the third line
d = loadData(loaddata01)
self.assertTrue(numpy.array_equal(d2c, d))
# the usecols=(0, 1) would make it read from the third line
d = loadData(loaddata01, minrows=1, usecols=(0, 1))
self.assertTrue(numpy.array_equal(d2c, d))
# check the effect of usecols effect
d = loadData(loaddata01, usecols=(0,))
self.assertTrue(numpy.array_equal(d2c[:,0], d))
d = loadData(loaddata01, usecols=(1,))
self.assertTrue(numpy.array_equal(d2c[:,1], d))
return
def test_loadData_default(self):
"""check loadData() with default options
"""
d2c = numpy.array([[3, 31], [4, 32], [5, 33]])
self.assertRaises(IOError, loadData, 'doesnotexist')
# the default minrows=10 makes it read from the third line
d = loadData(loaddata01)
self.assertTrue(numpy.array_equal(d2c, d))
# the usecols=(0, 1) would make it read from the third line
d = loadData(loaddata01, minrows=1, usecols=(0, 1))
self.assertTrue(numpy.array_equal(d2c, d))
# check the effect of usecols effect
d = loadData(loaddata01, usecols=(0, ))
self.assertTrue(numpy.array_equal(d2c[:, 0], d))
d = loadData(loaddata01, usecols=(1, ))
self.assertTrue(numpy.array_equal(d2c[:, 1], d))
return
def setUp(self):
self.factory = PDFRecipeFactory()
# cubic
self.cifbtoc = _datafile('BaTiO3-Pm3m.cif')
# tetragonal
self.cifbtot = _datafile('BaTiO3-P4mm.cif')
data = loadData(_datafile('BaTiO3.gr'))
self.r, self.g = data.T
return
def load_xy(files: List[str]) -> Tuple[List[array], List[array]]:
"""
load x and y array from a list of data files and return a list iof x array and a list of y array.
:param files: a list of data files.
:return: x array list, y array list.
"""
xs, ys = [], []
for f in files:
x, y = loadData(f).T
xs.append(x)
ys.append(y)
return xs, ys
def load_gr(files: List[str]) -> Tuple[List[array], List[array]]:
"""
load r and g array from a list of data files and return a list of r array and a list of g array.
:param files: path to data files.
:return: r array list, g array list.
"""
rs, gs = [], []
for f in files:
r, g = loadData(f).T
rs.append(r)
gs.append(g)
return rs, gs
def readPDF(fname):
"""Reads an .gr file, loads r and G(r) vectors.
fname -- name of the file we want to read.
Returns r and gr arrays.
"""
from diffpy.utils.parsers import loadData
rv = loadData(fname, unpack=True)
if len(rv) >= 2:
return rv[:2]
return (None, None)
def load_fgr(
files: List[str]
) -> Tuple[List[array], List[array], List[array], List[array]]:
"""
load r array, g calculation array, g data array and difference between data and calculation array from a lit of
data files and return four list of arrays.
:param files: a list of data files.
:return: r array list, gcalc array list, g array list, gdiff array list.
"""
rs, gcalcs, gs, gdiffs = [], [], [], []
for f in files:
r, gcalc, g, _ = loadData(f).T
gdiff = g - gcalc
rs.append(r)
gcalcs.append(gcalc)
gs.append(g)
gdiffs.append(gdiff)
return rs, gcalcs, gs, gdiffs