def test_query_bt_info(start, composition_key, wavelength_key, expect):
config = mod.query_bt_info(start,
composition_key=composition_key,
wavelength_key=wavelength_key,
default_composition="Ni")
pdfconfig = PDFConfig(**config)
assert (pdfconfig.composition, pdfconfig.wavelength) == expect
def process_data(data: tp.Dict[str, np.ndarray], memory: tp.Dict[str,
np.ndarray],
lsq_comps: tp.List[str], composition: str,
config: LSQConfig) -> tp.Dict[str, np.ndarray]:
"""Process the data from the event."""
# the interpolated target y data
y = get_interp_data(data, config)
# the component matrix where each row is a component data
x = np.stack([memory[k] for k in lsq_comps], axis=0)
# the model to decompose to a weight and the component matrix.
model = Model(y, x, config.fit_config.p, xgrid=config.interp_config.x)
opt.least_squares(model.cost_func, x0=model.x0)
# transfer the data to PDF
pdfconfig = PDFConfig(**config.trans_config, composition=composition)
pdfgetter = PDFGetter(pdfconfig)
pdfgetter(model.xgrid, model.yres)
return {
"y": model.y,
"x": model.x,
"w": model.w,
"xgrid": model.xgrid,
"yres": model.yres,
"r": pdfgetter.gr[0],
"g": pdfgetter.gr[1]
}
def process(
*,
raw_img: np.ndarray,
ai: AzimuthalIntegrator,
dk_img: np.ndarray = None,
dk_sub_bg_img: np.ndarray = None,
integ_setting: dict = None,
mask_setting: dict = None,
pdfgetx_setting: dict = None,
) -> dict:
"""The function to process the data from event."""
data = dict()
# dark subtraction
if dk_img is None:
dk_img = np.zeros_like(raw_img)
dk_sub_img = np.subtract(raw_img, dk_img)
data.update({"dk_sub_image": dk_sub_img})
# background subtraction
if dk_sub_bg_img is None:
dk_sub_bg_img = np.zeros_like(dk_sub_img)
bg_sub_img = np.subtract(dk_sub_img, dk_sub_bg_img)
data.update({"bg_sub_image": bg_sub_img})
# auto masking
mask, _ = integ.auto_mask(bg_sub_img, ai, mask_setting=mask_setting)
data.update({"mask": mask})
# integration
x, y = ai.integrate1d(bg_sub_img, mask=mask, **integ_setting)
chi_max_ind = np.argmax(y)
data.update({
"chi_Q": x,
"chi_I": y,
"chi_max": y[chi_max_ind],
"chi_argmax": x[chi_max_ind]
})
# transformation
pdfconfig = PDFConfig(dataformat="QA", **pdfgetx_setting)
pdfgetter = PDFGetter(pdfconfig)
pdfgetter(x, y)
iq, sq, fq, gr = pdfgetter.iq, pdfgetter.sq, pdfgetter.fq, pdfgetter.gr
gr_max_ind = np.argmax(gr[1])
data.update({
"iq_Q": iq[0],
"iq_I": iq[1],
"sq_Q": sq[0],
"sq_S": sq[1],
"fq_Q": fq[0],
"fq_F": fq[1],
"gr_r": gr[0],
"gr_G": gr[1],
"gr_max": gr[1][gr_max_ind],
"gr_argmax": gr[0][gr_max_ind]
})
return data
from pkg_resources import resource_filename
from pyobjcryst import loadCrystal
from pyobjcryst.molecule import Molecule
from pdfstream.io import load_img, load_data
NI_PONI = resource_filename('tests', 'test_data/Ni_poni_file.poni')
NI_GR = resource_filename('tests', 'test_data/Ni_gr_file.gr')
NI_CHI = resource_filename('tests', 'test_data/Ni_chi_file.chi')
NI_FGR = resource_filename('tests', 'test_data/Ni_fgr_file.fgr')
NI_IMG = resource_filename('tests', 'test_data/Ni_img_file.tiff')
NI_CIF = resource_filename('tests', 'test_data/Ni_cif_file.cif')
KAPTON_IMG = resource_filename('tests', 'test_data/Kapton_img_file.tiff')
BLACK_IMG = resource_filename('tests', 'test_data/black_img.tiff')
WHITE_IMG = resource_filename('tests', 'test_data/white_img.tiff')
NI_CONFIG = PDFConfig()
NI_CONFIG.readConfig(NI_GR)
NI_PDFGETTER = PDFGetter(NI_CONFIG)
ZRP_CIF = resource_filename('tests', 'test_data/ZrP.cif')
NI_CRYSTAL = loadCrystal(NI_CIF)
ZRP_CRYSTAL = loadCrystal(ZRP_CIF)
NI_DIFFPY = loadStructure(NI_CIF)
DB = {
'Ni_img_file': NI_IMG,
'Ni_img': load_img(NI_IMG),
'Kapton_img_file': KAPTON_IMG,
'Kapton_img': load_img(KAPTON_IMG),
'Ni_poni_file': NI_PONI,
'Ni_gr_file': NI_GR,
'Ni_chi_file': NI_CHI,
NI_PONI_FILE = resource_filename('tests', 'test_data/Ni_poni_file.poni')
NI_GR_FILE = resource_filename('tests', 'test_data/Ni_gr_file.gr')
NI_CHI_FILE = resource_filename('tests', 'test_data/Ni_chi_file.chi')
NI_FGR_FILE = resource_filename('tests', 'test_data/Ni_fgr_file.fgr')
NI_IMG_FILE = resource_filename('tests', 'test_data/Ni_img_file.tiff')
MASK_FILE = resource_filename("tests", "test_data/mask_file.npy")
KAPTON_IMG_FILE = resource_filename('tests', 'test_data/Kapton_img_file.tiff')
BLACK_IMG_FILE = resource_filename('tests', 'test_data/black_img.tiff')
WHITE_IMG_FILE = resource_filename('tests', 'test_data/white_img.tiff')
NI_IMG = load_img(NI_IMG_FILE)
NI_FRAMES = numpy.expand_dims(NI_IMG, 0)
KAPTON_IMG = load_img(KAPTON_IMG_FILE)
NI_GR = load_array(NI_GR_FILE)
NI_CHI = load_array(NI_CHI_FILE)
NI_FGR = load_array(NI_FGR_FILE)
NI_CONFIG = PDFConfig()
NI_CONFIG.readConfig(NI_GR_FILE)
NI_PDFGETTER = PDFGetter(NI_CONFIG)
AI = pyFAI.load(NI_PONI_FILE)
MASK = numpy.load(MASK_FILE)
BLACK_IMG = load_img(BLACK_IMG_FILE)
WHITE_IMG = load_img(WHITE_IMG_FILE)
START_DOC_FILE = resource_filename('tests', 'test_data/start.json')
with Path(START_DOC_FILE).open("r") as f:
START_DOC = json.load(f)
DB = {
'Ni_img_file': NI_IMG_FILE,
'Ni_img': NI_IMG,
'Kapton_img_file': KAPTON_IMG_FILE,
'Kapton_img': KAPTON_IMG,
def make_default_pdfgetter() -> PDFGetter:
"""
Create a PDFgetter with default setting for Ni.
"""
config = PDFConfig()
config.composition = "Ni"
config.dataformat = "QA"
config.qmin = 0.
config.qmax = 24.
config.qmaxinst = 25.
config.rmin = 0.
config.rmax = 60.
config.rstep = .01
config.rpoly = 0.9
pdfgetter = PDFGetter(config)
return pdfgetter
def process(
*,
raw_img: np.ndarray,
ai: tp.Union[None, AzimuthalIntegrator],
user_mask: np.ndarray = None,
auto_mask: bool = True,
dk_img: np.ndarray = None,
integ_setting: dict = None,
mask_setting: dict = None,
pdfgetx_setting: dict = None,
) -> dict:
"""The function to process the data from event."""
# initialize the data dictionary
data = {
"dk_sub_image": raw_img,
"mask": np.zeros_like(raw_img),
"chi_Q": np.array([0.]),
"chi_I": np.array([0.]),
"chi_max": np.float(0.),
"chi_argmax": np.float(0.),
"iq_Q": np.array([0.]),
"iq_I": np.array([0.]),
"sq_Q": np.array([0.]),
"sq_S": np.array([0.]),
"fq_Q": np.array([0.]),
"fq_F": np.array([0.]),
"gr_r": np.array([0.]),
"gr_G": np.array([0.]),
"gr_max": np.float(0.),
"gr_argmax": np.float(0.)
}
# dark subtraction
if dk_img is not None:
data["dk_sub_image"] = np.subtract(raw_img, dk_img)
# if no calibration, output data now
if ai is None:
return data
# do auto masking if specified
if auto_mask:
data["mask"], _ = integ.auto_mask(data["dk_sub_image"],
ai,
mask_setting=mask_setting,
user_mask=user_mask)
elif user_mask is not None:
data["mask"] = user_mask
# integration
x, y = ai.integrate1d(data["dk_sub_image"],
mask=data["mask"],
**integ_setting)
chi_max_ind = np.argmax(y)
data.update({
"chi_Q": x,
"chi_I": y,
"chi_max": y[chi_max_ind],
"chi_argmax": x[chi_max_ind]
})
# transformation
if not _PDFGETX_AVAILABLE:
io.server_message(
"diffpy.pdfgetx is not installed. No use [0.] for all the relevant data."
)
return data
pdfconfig = PDFConfig(**pdfgetx_setting)
pdfgetter = PDFGetter(pdfconfig)
pdfgetter(x, y)
iq, sq, fq, gr = pdfgetter.iq, pdfgetter.sq, pdfgetter.fq, pdfgetter.gr
gr_max_ind = np.argmax(gr[1])
data.update({
"iq_Q": iq[0],
"iq_I": iq[1],
"sq_Q": sq[0],
"sq_S": sq[1],
"fq_Q": fq[0],
"fq_F": fq[1],
"gr_r": gr[0],
"gr_G": gr[1],
"gr_max": gr[1][gr_max_ind],
"gr_argmax": gr[0][gr_max_ind]
})
return data
def calib_pipe(ai: AzimuthalIntegrator,
img: ndarray,
pdfconfig: PDFConfig,
stru: Crystal,
fit_range: FIT_RANGE,
qdamp0: float,
qbroad0: float,
bg_img: ndarray = None,
bg_scale: float = None,
mask_setting: dict = None,
integ_setting: dict = None,
img_setting: dict = None,
chi_plot_setting: dict = None,
pdf_plot_setting: dict = None,
ncpu: int = None) -> tp.Tuple[PDFGetter, MyRecipe]:
"""Pipeline-style qdamp, qbroad calibration.
A pipeline to do image background subtraction, auto masking, integration, PDF transformation and PDF
modeling to calibrate the qdamp and qbroad. Also, the accuracy of the calibration is tested by the modeling.
Parameters
----------
ai : AzimuthalIntegrator
The AzimuthalIntegrator.
img : ndarray
The of the 2D array of the image.
pdfconfig : PDFConfig
This class stores all configuration data needed for generating PDF. See diffpy.pdfgetx.PDFConfig.
stru : Crystal
The structure of calibration material.
fit_range : tuple
The rmin, rmax and rstep in the unit of angstrom.
qdamp0 : float
The initial value for the Q damping factor.
qbroad0 : float
The initial vluae for the Q broadening factor.
bg_img : ndarray
The 2D array of the background image. If None, no background subtraction.
bg_scale : float
The scale for background subtraction. If None, use 1.
mask_setting : dict
The auto mask setting. See _AUTO_MASK_SETTING in pdfstream.tools.integration. If None,
use _AUTOMASK_SETTING. To turn off the auto masking, use "OFF".
integ_setting : dict
The integration setting. See _INTEG_SETTING in pdfstream.tools.integration. If None, use _INTEG_SETTING.
img_setting : dict
The user's modification to imshow kwargs except a special key 'z_score'. If None, use use empty dict.
To turn off the imshow, use "OFF".
chi_plot_setting : dict
The kwargs of chi data plotting. See matplotlib.pyplot.plot. If 'OFF', skip visualization.
pdf_plot_setting : dict or 'OFF'
The kwargs of pdf data plotting. See matplotlib.pyplot.plot. If 'OFF', skip visualization.
ncpu : int
The number of cpu used in parallel computing. If None, no parallel computing.
Returns
-------
pdfgetter : PDFGetter
The object with processed data, including iq, sq, fq, gr.
recipe : MyRecipe
The refined recipe of the fitting.
"""
chi = get_chi(ai,
img,
bg_img=bg_img,
bg_scale=bg_scale,
mask_setting=mask_setting,
integ_setting=integ_setting,
img_setting=img_setting,
plot_setting=chi_plot_setting)[0]
pdfconfig.update(rmin=fit_range[0], rmax=fit_range[1], rstep=fit_range[2])
pdfgetter = get_pdf(pdfconfig, chi, plot_setting=pdf_plot_setting)
data = MyParser()
data.parsePDFGetter(pdfgetter, meta={'qdamp': qdamp0, 'qbroad': qbroad0})
recipe = fit_calib(stru, data, fit_range, ncpu=ncpu)
return pdfgetter, recipe
def process(
*,
user_config: UserConfig,
raw_img: np.ndarray,
ai: tp.Union[None, AzimuthalIntegrator],
dk_img: np.ndarray = None,
dk_sub_bg_img: np.ndarray = None,
integ_setting: dict = None,
mask_setting: dict = None,
pdfgetx_setting: dict = None,
) -> dict:
"""The function to process the data from event."""
# initialize the data dictionary
data = {
"dk_sub_image": raw_img.copy(),
"bg_sub_image": raw_img.copy(),
"mask": np.zeros_like(raw_img),
"chi_Q": np.array([0.]),
"chi_I": np.array([0.]),
"chi_max": 0.,
"chi_argmax": 0.,
"iq_Q": np.array([0.]),
"iq_I": np.array([0.]),
"sq_Q": np.array([0.]),
"sq_S": np.array([0.]),
"fq_Q": np.array([0.]),
"fq_F": np.array([0.]),
"gr_r": np.array([0.]),
"gr_G": np.array([0.]),
"gr_max": 0.,
"gr_argmax": 0.
}
# dark subtraction
if dk_img is not None:
data["dk_sub_image"] = np.subtract(raw_img, dk_img)
# background subtraction
if dk_sub_bg_img is not None:
data["bg_sub_image"] = np.subtract(data["dk_sub_image"], dk_sub_bg_img)
# if no calibration, output data now
if ai is None:
return data
# do auto masking if specified
if user_config.do_auto_masking:
data["mask"], _ = integ.auto_mask(data["bg_sub_image"],
ai,
mask_setting=mask_setting,
user_mask=user_config.user_mask)
# if user gives a mask, use it
elif user_config.user_mask is not None:
data["mask"] = user_config.user_mask.copy()
# integration
x, y = ai.integrate1d(data["bg_sub_image"],
mask=data["mask"],
**integ_setting)
chi_max_ind = np.argmax(y)
data.update({
"chi_Q": x,
"chi_I": y,
"chi_max": y[chi_max_ind],
"chi_argmax": x[chi_max_ind]
})
# transformation
pdfconfig = PDFConfig(dataformat="QA", **pdfgetx_setting)
pdfgetter = PDFGetter(pdfconfig)
pdfgetter(x, y)
iq, sq, fq, gr = pdfgetter.iq, pdfgetter.sq, pdfgetter.fq, pdfgetter.gr
gr_max_ind = np.argmax(gr[1])
data.update({
"iq_Q": iq[0],
"iq_I": iq[1],
"sq_Q": sq[0],
"sq_S": sq[1],
"fq_Q": fq[0],
"fq_F": fq[1],
"gr_r": gr[0],
"gr_G": gr[1],
"gr_max": gr[1][gr_max_ind],
"gr_argmax": gr[0][gr_max_ind]
})
return data
def load_pdfconfig(cfg_file: str) -> PDFConfig:
"""Load the PDFConfig from the processed data file or configuration file."""
pdfconfig = PDFConfig()
pdfconfig.readConfig(cfg_file)
return pdfconfig
def make_pdfgetter(pdfconfig: PDFConfig, user_config: dict = None) -> PDFGetter:
"""Make the pdfgetter."""
if user_config is not None:
pdfconfig.update(**user_config)
pdfgetter = PDFGetter(pdfconfig)
return pdfgetter
def run(args):
FILE = args.INPUT
FILE_NO_EXTENSION = FILE[:-6]
SAVE_PATH = os.getcwd()
print(SAVE_PATH)
if args.OUTPUT:
SAVE_PATH = args.OUTPUT
else:
print(
'!!! Warning files will be saved in the current folder because no output was defined.'
)
REFERENCE_SLICE_NUMBER = 100
### Collecting data informations ###
try:
inputFile = h5py.File(FILE, 'r')
print("File " + FILE + " loaded")
except ValueError:
raise
### Creating matrix from data ###
rawData = np.array(inputFile['data/data'])
rawTheta = np.array(inputFile['data/theta'])
dataX = np.ndarray.flatten(np.array(inputFile['data/dataX']))
theta = np.sort(rawTheta)
sinogramData = np.zeros(np.shape(rawData))
### Corrections ###
#Correcting unsorted 2theta acquisition
argsortVal = np.argsort(rawTheta)
if not np.array_equal(theta, rawTheta):
sorting = 0
while sorting < np.max(argsortVal) - 1:
sinogramData[sorting, :, :] = rawData[argsortVal[sorting], :, :]
progression("Sorting data................ ",
np.size(argsortVal) - 2, sorting)
sorting = sorting + 1
print()
##Deleting lines
if args.DELETE:
deleted_line = np.fromstring(args.DELETE, dtype=int, sep=',')
for i in range(0, len(deleted_line)):
sinogramData = np.delete(sinogramData, deleted_line[i], axis=0)
theta = np.delete(theta, deleted_line[i], axis=0)
progression("Deleting lines.............. ", len(deleted_line), i)
print()
### Removing outlier pixels from data ###
if args.OUTLIERS:
for i in range(0, np.size(sinogramData, 2)):
sinogramData[:, :, i] = findOutlierPixels(sinogramData[:, :, i],
tolerance=10,
worry_about_edges=False)
progression("Correcting wrong pixels..... ",
np.size(sinogramData, 2), i)
print()
### Subtract air from raw data ###
if args.AIR:
dataAir = np.genfromtxt(args.AIR, dtype=float)
FILE_NO_EXTENSION = FILE_NO_EXTENSION + '_SUBAIR'
for i in range(0, np.size(sinogramData, 0)):
currentAir = dataAir[:, 1] * (
0.85 * np.average(sinogramData[i, :, 50]) / dataAir[50, 1])
for j in range(0, np.size(sinogramData, 1)):
sinogramData[i, j, :] = sinogramData[i, j, :] - currentAir
progression("Substacting air............. ",
np.size(sinogramData, 0), i)
print()
### Correcting thermal/beam drifts ###
if args.CORRECT:
thresholdedSinogramData = np.copy(sinogramData[:, :,
REFERENCE_SLICE_NUMBER])
thresholdedSinogramData[sinogramData[:, :,
REFERENCE_SLICE_NUMBER] < 40] = 0
thresholdedSinogramData[sinogramData[:, :,
REFERENCE_SLICE_NUMBER] >= 40] = 1
thresholdedSinogramData = binary_fill_holes(thresholdedSinogramData)
thresholdedSinogramData = imageFilterBigPart(thresholdedSinogramData)
CoMThresh = centerOfMass(thresholdedSinogramData *
sinogramData[:, :, REFERENCE_SLICE_NUMBER],
axis=1)
for i in range(0, np.size(sinogramData, 2)):
sinogramData[:, :, i] = fixDrift(sinogramData[:, :, i], CoMThresh)
progression("Correcting drifts........... ",
np.size(sinogramData, 2), i)
print()
### Subtract extra pattern from raw data ###
if args.EXTRA:
dataExtra = np.genfromtxt(args.EXTRA, dtype=float)
FILE_NO_EXTENSION = FILE_NO_EXTENSION + '_SUBPAP'
for i in range(0, np.size(sinogramData, 0)):
for j in range(0, np.size(sinogramData, 1)):
currentExtra = dataExtra[:, 1] * (sinogramData[i, j, 100] /
dataExtra[100, 1])
sinogramData[i, j, :] = sinogramData[i, j, :] - currentExtra
progression("Substacting extra........... ",
np.size(sinogramData, 0), i)
print()
### Extract PDF signal ###
sinogramDataPdf = np.copy(sinogramData)
if args.PDF:
cfg = PDFConfig()
cfg.readConfig(args.PDF)
pdfget = PDFGetter()
pdfget.configure(cfg)
sinogramDataPdf = np.zeros(
(np.size(sinogramData, 0), np.size(sinogramData, 1),
round((cfg.rmax - cfg.rmin) / cfg.rstep) + 1))
for i in range(0, np.size(sinogramDataPdf, 0)):
for j in range(0, np.size(sinogramDataPdf, 1)):
currentPdfDataY = sinogramData[i, j, :]
pdfget.getTransformation('gr')
pdfget(dataX, currentPdfDataY)
pdfResults = pdfget.results
pdfResults = pdfResults[8]
sinogramDataPdf[i, j, :] = pdfResults[1]
progression("Extracting PDF.............. ",
np.size(sinogramDataPdf, 0), i)
for i in range(0, np.size(sinogramDataPdf, 2)):
sinogramDataPdf[:, :, i] = np.average(sinogramData[:, :, :],
axis=2) * np.copy(
sinogramDataPdf[:, :, i])
sinogramData = np.copy(sinogramDataPdf)
FILE_NO_EXTENSION = FILE_NO_EXTENSION + '_PDF'
print()
### Saving ###
if (args.OVERWRITE == True
or os.path.isfile(FILE_NO_EXTENSION + '_corrected.h5') == False):
saveHdf5File(sinogramData,
SAVE_PATH,
FILE_NO_EXTENSION + '_corrected.h5',
mode='stack')
else:
print(
'!!! Warning sinogram file exists, use command -R to overwrite it')
### Reconstruction ###
if args.RECONSTRUCT:
reconstructedData = np.zeros(
(np.size(sinogramData, 1), np.size(sinogramData,
1), np.size(sinogramData, 2)))
for i in range(0, np.size(sinogramData, 2)):
reconstructedData[:, :, i] = reconstruction(sinogramData[:, :, i],
theta,
output_size=np.size(
sinogramData, 1))
progression("Reconstructing data......... ",
np.size(sinogramData, 2), i)
print()
if args.OVERWRITE and args.RECONSTRUCT:
saveHdf5File(reconstructedData,
SAVE_PATH,
FILE_NO_EXTENSION + '_reconstructed_stack.h5',
mode='stack')
else:
print(
'!!! Warning reconstruction file exists, use command -R to overwrite it'
)
