diff --git a/scripts/Engineering/gui/engineering_diffraction/tabs/calibration/model.py b/scripts/Engineering/gui/engineering_diffraction/tabs/calibration/model.py
index 929639cbfd3c800f16f48966ff466ea2abaaff9f..f09fb2c4c2b426431b2f842e2a1360f83bbc3cfa 100644
--- a/scripts/Engineering/gui/engineering_diffraction/tabs/calibration/model.py
+++ b/scripts/Engineering/gui/engineering_diffraction/tabs/calibration/model.py
@@ -74,31 +74,33 @@ class CalibrationModel(object):
bank_name = str(i + 1)
else:
bank_name = bank
+ difa = output[i].DIFA
difc = output[i].DIFC
tzero = output[i].TZERO
- self._generate_difc_tzero_workspace(difc, tzero, bank_name)
+ self._generate_tof_fit_workspace(difa, difc, tzero, bank_name)
if bank is None and spectrum_numbers is None:
- self._plot_difc_tzero()
+ self._plot_tof_fit()
elif spectrum_numbers is None:
- self._plot_difc_tzero_single_bank_or_custom(bank)
+ self._plot_tof_fit_single_bank_or_custom(bank)
else:
- self._plot_difc_tzero_single_bank_or_custom("cropped")
+ self._plot_tof_fit_single_bank_or_custom("cropped")
+ difa = [i.DIFC for i in output]
difc = [i.DIFC for i in output]
tzero = [i.TZERO for i in output]
params_table = []
for i in range(len(difc)):
- params_table.append([i, difc[i], 0.0, tzero[i]])
+ params_table.append([i, difc[i], difa[i], tzero[i]])
self.update_calibration_params_table(params_table)
calib_dir = path.join(path_handling.get_output_path(), "Calibration", "")
- self.create_output_files(calib_dir, difc, tzero, sample_path, vanadium_path, instrument,
+ self.create_output_files(calib_dir, difa, difc, tzero, sample_path, vanadium_path, instrument,
bank, spectrum_numbers)
if rb_num:
user_calib_dir = path.join(path_handling.get_output_path(), "User", rb_num,
"Calibration", "")
- self.create_output_files(user_calib_dir, difc, tzero, sample_path, vanadium_path,
+ self.create_output_files(user_calib_dir, difa, difc, tzero, sample_path, vanadium_path,
instrument, bank, spectrum_numbers)
def load_existing_gsas_parameters(self, file_path):
@@ -162,20 +164,21 @@ class CalibrationModel(object):
fig.show()
@staticmethod
- def _generate_difc_tzero_workspace(difc, tzero, bank):
+ def _generate_tof_fit_workspace(difa, difc, tzero, bank):
bank_ws = Ads.retrieve(CalibrationModel._generate_table_workspace_name(bank))
x_val = []
y_val = []
y2_val = []
+ difa_to_plot = difa
difc_to_plot = difc
tzero_to_plot = tzero
for irow in range(0, bank_ws.rowCount()):
x_val.append(bank_ws.cell(irow, 0))
y_val.append(bank_ws.cell(irow, 5))
- y2_val.append(x_val[irow] * difc_to_plot + tzero_to_plot)
+ y2_val.append(pow(x_val[irow], 2) * difa_to_plot + x_val[irow] * difc_to_plot + tzero_to_plot)
ws1 = CreateWorkspace(DataX=x_val,
DataY=y_val,
@@ -183,7 +186,7 @@ class CalibrationModel(object):
YUnitLabel="Fitted Peaks Centre(TOF, us)")
ws2 = CreateWorkspace(DataX=x_val, DataY=y2_val)
- output_ws = "engggui_difc_zero_peaks_bank_" + str(bank)
+ output_ws = "engggui_tof_peaks_bank_" + str(bank)
if Ads.doesExist(output_ws):
DeleteWorkspace(output_ws)
@@ -192,9 +195,9 @@ class CalibrationModel(object):
DeleteWorkspace(ws2)
@staticmethod
- def _plot_difc_tzero():
- bank_1_ws = Ads.retrieve("engggui_difc_zero_peaks_bank_1")
- bank_2_ws = Ads.retrieve("engggui_difc_zero_peaks_bank_2")
+ def _plot_tof_fit():
+ bank_1_ws = Ads.retrieve("engggui_tof_peaks_bank_1")
+ bank_2_ws = Ads.retrieve("engggui_tof_peaks_bank_2")
# Create plot
fig = plt.figure()
gs = gridspec.GridSpec(1, 2)
@@ -204,13 +207,14 @@ class CalibrationModel(object):
for ax, ws, bank in zip([plot_bank_1, plot_bank_2], [bank_1_ws, bank_2_ws], [1, 2]):
ax.plot(ws, wkspIndex=0, linestyle="--", marker="o", markersize="3")
ax.plot(ws, wkspIndex=1, linestyle="--", marker="o", markersize="3")
- ax.set_title("Engg Gui Difc Zero Peaks Bank " + str(bank))
- ax.legend(("Peaks Fitted", "DifC/TZero Fitted Straight Line"))
+ ax.set_title("Engg Gui TOF Peaks Bank " + str(bank))
+ ax.legend(("Peaks Fitted", "TOF Quadratic Fit"))
ax.set_xlabel("Expected Peaks Centre(dSpacing, A)")
+ ax.set_ylabel("Fitted Peaks Centre(TOF, us")
fig.show()
@staticmethod
- def _plot_difc_tzero_single_bank_or_custom(bank):
+ def _plot_tof_fit_single_bank_or_custom(bank):
bank_ws = Ads.retrieve("engggui_difc_zero_peaks_bank_" + str(bank))
ax = plot([bank_ws], [0, 1],
@@ -271,11 +275,12 @@ class CalibrationModel(object):
output[0] = run_engg_calibrate(kwargs)
return output
- def create_output_files(self, calibration_dir, difc, tzero, sample_path, vanadium_path,
+ def create_output_files(self, calibration_dir, difa, difc, tzero, sample_path, vanadium_path,
instrument, bank, spectrum_numbers):
"""
Create output files from the algorithms in the specified directory
:param calibration_dir: The directory to save the files into.
+ :param difa: DIFA values from calibration algorithm
:param difc: DIFC values from the calibration algorithm.
:param tzero: TZERO values from the calibration algorithm.
:param sample_path: The path to the sample data file.
@@ -294,29 +299,29 @@ class CalibrationModel(object):
kwargs["template_file"] = NORTH_BANK_TEMPLATE_FILE
kwargs["bank_names"] = ["North"]
- def generate_output_file(difc_list, tzero_list, bank_name, kwargs_to_pass):
+ def generate_output_file(difa_list, difc_list, tzero_list, bank_name, kwargs_to_pass):
file_path = calibration_dir + self._generate_output_file_name(vanadium_path, sample_path, instrument,
bank=bank_name)
- write_ENGINX_GSAS_iparam_file(file_path, difc_list, tzero_list, **kwargs_to_pass)
+ write_ENGINX_GSAS_iparam_file(file_path, difa_list, difc_list, tzero_list, **kwargs_to_pass)
if not path.exists(calibration_dir):
makedirs(calibration_dir)
if bank is None and spectrum_numbers is None:
- generate_output_file(difc, tzero, "all", kwargs)
+ generate_output_file(difa, difc, tzero, "all", kwargs)
north_kwargs()
- generate_output_file([difc[0]], [tzero[0]], "north", kwargs)
+ generate_output_file([difa[0]], [difc[0]], [tzero[0]], "north", kwargs)
south_kwargs()
- generate_output_file([difc[1]], [tzero[1]], "south", kwargs)
+ generate_output_file([difa[1]], [difc[1]], [tzero[1]], "south", kwargs)
elif bank == "1":
north_kwargs()
- generate_output_file([difc[0]], [tzero[0]], "north", kwargs)
+ generate_output_file([difa[0]], [difc[0]], [tzero[0]], "north", kwargs)
elif bank == "2":
south_kwargs()
- generate_output_file([difc[0]], [tzero[0]], "south", kwargs)
+ generate_output_file([difa[0]], [difc[0]], [tzero[0]], "south", kwargs)
elif bank is None: # Custom cropped files use the north bank template.
north_kwargs()
- generate_output_file([difc[0]], [tzero[0]], "cropped", kwargs)
+ generate_output_file([difa[0]], [difc[0]], [tzero[0]], "cropped", kwargs)
@staticmethod
def get_info_from_file(file_path):
diff --git a/scripts/Engineering/gui/engineering_diffraction/tabs/calibration/test/test_calib_model.py b/scripts/Engineering/gui/engineering_diffraction/tabs/calibration/test/test_calib_model.py
index d82d2152b9328233ededb0a9bc406d8769cd27d7..165a13c179c18e9b67b237e36b665ce7c93cffa9 100644
--- a/scripts/Engineering/gui/engineering_diffraction/tabs/calibration/test/test_calib_model.py
+++ b/scripts/Engineering/gui/engineering_diffraction/tabs/calibration/test/test_calib_model.py
@@ -82,54 +82,54 @@ class CalibrationModelTest(unittest.TestCase):
@patch(file_path + ".path_handling.load_workspace")
@patch(file_path + '.vanadium_corrections.fetch_correction_workspaces')
@patch(class_path + '._plot_vanadium_curves')
- @patch(class_path + '._generate_difc_tzero_workspace')
- @patch(class_path + '._plot_difc_tzero')
+ @patch(class_path + '._generate_tof_fit_workspace')
+ @patch(class_path + '._plot_tof_fit')
@patch(class_path + '.run_calibration')
- def test_plotting_check(self, calib, plot_difc_zero, gen_difc, plot_van, van, sample,
+ def test_plotting_check(self, calib, plot_tof, gen_tof, plot_van, van, sample,
output_files, update_table):
calib.return_value = [MagicMock(), MagicMock()]
van.return_value = ("A", "B")
self.model.create_new_calibration(VANADIUM_NUMBER, CERIUM_NUMBER, False, "ENGINX")
plot_van.assert_not_called()
- plot_difc_zero.assert_not_called()
- gen_difc.assert_not_called()
+ plot_tof.assert_not_called()
+ gen_tof.assert_not_called()
self.model.create_new_calibration(VANADIUM_NUMBER, CERIUM_NUMBER, True, "ENGINX")
plot_van.assert_called_once()
- self.assertEqual(gen_difc.call_count, 2)
- self.assertEqual(plot_difc_zero.call_count, 1)
+ self.assertEqual(gen_tof.call_count, 2)
+ self.assertEqual(plot_tof.call_count, 1)
@patch(class_path + '.update_calibration_params_table')
@patch(class_path + '.create_output_files')
@patch(file_path + ".path_handling.load_workspace")
@patch(file_path + '.vanadium_corrections.fetch_correction_workspaces')
@patch(class_path + '._plot_vanadium_curves')
- @patch(class_path + '._generate_difc_tzero_workspace')
- @patch(class_path + '._plot_difc_tzero')
- @patch(class_path + '._plot_difc_tzero_single_bank_or_custom')
+ @patch(class_path + '._generate_tof_fit_workspace')
+ @patch(class_path + '._plot_tof_fit')
+ @patch(class_path + '._plot_tof_fit_single_bank_or_custom')
@patch(class_path + '.run_calibration')
- def test_plotting_check_cropped(self, calib, plot_difc_zero_cus, plot_difc_zero, gen_difc,
+ def test_plotting_check_cropped(self, calib, plot_tof_cus, plot_tof_fit, gen_tof,
plot_van, van, sample, output_files, update_table):
calib.return_value = [MagicMock()]
van.return_value = ("A", "B")
self.model.create_new_calibration(VANADIUM_NUMBER, CERIUM_NUMBER, False, "ENGINX")
plot_van.assert_not_called()
- plot_difc_zero_cus.assert_not_called()
- plot_difc_zero.assert_not_called()
- gen_difc.assert_not_called()
+ plot_tof_cus.assert_not_called()
+ plot_tof_fit.assert_not_called()
+ gen_tof.assert_not_called()
self.model.create_new_calibration(VANADIUM_NUMBER, CERIUM_NUMBER, True, "ENGINX", bank=1)
plot_van.assert_called_once()
- self.assertEqual(gen_difc.call_count, 1)
- plot_difc_zero.assert_not_called()
- self.assertEqual(plot_difc_zero_cus.call_count, 1)
+ self.assertEqual(gen_tof.call_count, 1)
+ plot_tof_fit.assert_not_called()
+ self.assertEqual(plot_tof_cus.call_count, 1)
@patch(class_path + '.update_calibration_params_table')
@patch(class_path + '.create_output_files')
@patch(file_path + ".path_handling.load_workspace")
@patch(file_path + '.vanadium_corrections.fetch_correction_workspaces')
@patch(class_path + '._plot_vanadium_curves')
- @patch(class_path + '._plot_difc_tzero')
+ @patch(class_path + '._plot_tof_fit')
@patch(class_path + '.run_calibration')
- def test_present_RB_number_results_in_user_output_files(self, calib, plot_difc_zero, plot_van,
+ def test_present_RB_number_results_in_user_output_files(self, calib, plot_tof, plot_van,
van, sample, output_files,
update_table):
van.return_value = ("A", "B")
@@ -145,9 +145,9 @@ class CalibrationModelTest(unittest.TestCase):
@patch(file_path + ".path_handling.load_workspace")
@patch(file_path + '.vanadium_corrections.fetch_correction_workspaces')
@patch(class_path + '._plot_vanadium_curves')
- @patch(class_path + '._plot_difc_tzero')
+ @patch(class_path + '._plot_tof_fit')
@patch(class_path + '.run_calibration')
- def test_absent_run_number_results_in_no_user_output_files(self, calib, plot_difc_zero,
+ def test_absent_run_number_results_in_no_user_output_files(self, calib, plot_tof,
plot_van, van, sample, output_files,
update_table):
van.return_value = ("A", "B")
@@ -176,7 +176,7 @@ class CalibrationModelTest(unittest.TestCase):
filename = "output"
output_name.return_value = filename
- self.model.create_output_files("test/", [0, 0], [1, 1],
+ self.model.create_output_files("test/", [2, 2], [0, 0], [1, 1],
sample_path,
vanadium_path,
"ENGINX",
@@ -185,7 +185,7 @@ class CalibrationModelTest(unittest.TestCase):
self.assertEqual(make_dirs.call_count, 1)
self.assertEqual(write_file.call_count, 3)
- write_file.assert_called_with("test/" + filename, [0], [1],
+ write_file.assert_called_with("test/" + filename, [2], [0], [1],
bank_names=['South'],
ceria_run=sample_path,
template_file="template_ENGINX_241391_236516_South_bank.prm",