From 4ada00eddc24c691b43f2cccfad0b4a64b49c90b Mon Sep 17 00:00:00 2001
From: Sam Jenkins <s.jenkins@stfc.ac.uk>
Date: Fri, 22 Feb 2019 11:30:55 +0000
Subject: [PATCH] Re #24775 general tidying work
---
scripts/Engineering/EnginX.py | 175 ++++++++++++++++++++--------------
1 file changed, 103 insertions(+), 72 deletions(-)
diff --git a/scripts/Engineering/EnginX.py b/scripts/Engineering/EnginX.py
index 3737f96e328..ecb13d80acc 100644
--- a/scripts/Engineering/EnginX.py
+++ b/scripts/Engineering/EnginX.py
@@ -13,7 +13,7 @@ import os
from platform import system
from shutil import copy2
-import mantid.plots
+import mantid.plots # noqa
import Engineering.EnggUtils as Utils
import mantid.simpleapi as simple
@@ -160,70 +160,6 @@ def create_vanadium(van_run, calibration_directory):
simple.DeleteWorkspace(van_name)
-def calibration_ws(difc, tzero, specNo, name):
- plot_spec_num = False
- if specNo.lower() == "north":
- banks = [1]
- elif specNo.lower() == "south":
- banks = [2]
- elif not specNo == "":
- banks = [1]
- plot_spec_num = True
- else:
- banks = [1, 2]
- for i in banks:
- if not plot_spec_num:
- bank_ws = simple.AnalysisDataService.retrieve("engg_calibration_bank_{}".format(i))
- else:
- bank_ws = simple.AnalysisDataService.retrieve(name)
- x_val = []
- y_val = []
- y2_val = []
- 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[i-1] + tzero[i-1])
- simple.CreateWorkspace(OutputWorkspace="ws1", DataX=x_val, DataY=y_val,
- UnitX="Expected Peaks Centre(dSpacing, A)", YUnitLabel="Fitted Peaks Centre(TOF, us)")
- simple.CreateWorkspace(OutputWorkspace="ws2", DataX=x_val, DataY=y2_val)
-
- if not plot_spec_num:
- name = i
- output_name = "Engg difc Zero Peaks Bank {}".format(name)
- output = simple.AppendSpectra(InputWorkspace1="ws1", InputWorkspace2="ws2",
- OutputWorkspace=output_name)
- plot_calibration(output, output_name)
- simple.DeleteWorkspace("ws1")
- simple.DeleteWorkspace("ws2")
-
-
-def plot_calibration(workspace, name):
- fig, ax = plt.subplots(subplot_kw={"projection": "mantid"})
- fig.canvas.set_window_title(name)
-
- # plot lines based off of old gui plot
- ax.plot(workspace, wkspIndex=0, label="Peaks Fitted", linestyle=":", color="black", marker='o', markersize=2,
- linewidth=1.5)
- ax.plot(workspace, wkspIndex=1, label="Expected Peaks Centre(dspacing, A)", color="orange", marker='o',
- markersize=2)
-
- # set the plot and axes titles
- ax.set_title(name, fontweight="bold")
- ax.set_xlabel("Expected Peaks Centre(dspacing, A)", fontweight="bold")
- ax.set_ylabel("Fitted Peaks Centre(TOF, us)", fontweight="bold")
-
- # set the ticks on the axes
- ax.set_xticks(np.arange(0.5, 3.6, step=0.1), True)
- ax.set_xticks(np.arange(0.5, 4, step=0.5))
-
- ax.set_yticks(np.arange(1e4, 7e4, step=1e4))
- ax.set_yticks(np.arange(1e4, 6.2e4, step=0.2e4), True)
-
- ax.legend()
- fig.show()
-
-
def create_calibration(ceria_run, van_run, calibration_directory, calibration_general, cropped, crop_name, crop_on):
"""
create the calibration files
@@ -286,7 +222,7 @@ def create_calibration_cropped_file(ceria_run, van_run, curve_van, int_van, cali
save_calibration(ceria_run, van_run, calibration_directory, calibration_general, "all_banks", [param_tbl_name],
tzero, difc)
save_calibration(ceria_run, van_run, calibration_directory, calibration_general,
- "bank_{}".format(param_tbl_name), [param_tbl_name], tzero, difc)
+ "bank_{}".format(param_tbl_name), [param_tbl_name], tzero, difc)
else:
# work out which bank number to crop on, then calibrate
if spec_nos.lower() == "north":
@@ -308,7 +244,7 @@ def create_calibration_cropped_file(ceria_run, van_run, curve_van, int_van, cali
[spec_nos], tzero, difc)
# create the table workspace containing the parameters
create_params_table(difc, tzero, difa)
- calibration_ws(difc, tzero, spec_nos, param_tbl_name)
+ create_difc_zero_workspace(difc, tzero, spec_nos, param_tbl_name)
def create_calibration_files(ceria_run, van_run, curve_van, int_van, calibration_directory, calibration_general):
@@ -348,7 +284,7 @@ def create_calibration_files(ceria_run, van_run, curve_van, int_van, calibration
save_calibration(ceria_run, van_run, calibration_directory, calibration_general, "all_banks", bank_names, tzeros,
difcs)
create_params_table(difcs, tzeros, difa)
- calibration_ws(difcs, tzeros, "", None)
+ create_difc_zero_workspace(difcs, tzeros, "", None)
def load_van_files(curves_van, ints_van):
@@ -379,7 +315,7 @@ def save_calibration(ceria_run, van_run, calibration_directory, calibration_gene
"""
- gsas_iparm_fname = os.path.join(calibration_directory, "ENGINX_"+van_run+"_"+ceria_run+"_"+name+".prm")
+ gsas_iparm_fname = os.path.join(calibration_directory, "ENGINX_" + van_run + "_" + ceria_run + "_" + name + ".prm")
# work out what template to use
if name == "all_banks":
template_file = None
@@ -421,6 +357,99 @@ def create_params_table(difc, tzero, difa):
param_table.addRow(next_row)
+def create_difc_zero_workspace(difc, tzero, crop_on, name):
+ """
+ create a workspace that can be used to plot the expected peaks against the fitted ones
+
+ @param difc :: the list of difc values to add to the table
+ @param tzero :: the list of tzero values to add to the table
+ @param crop_on :: where the cropping occured, either a bank, a spectra, or empty
+ @param name :: the name of a cropped workspace to use, if it is a non default name
+
+ """
+ plot_spec_num = False
+ # check what banks to use
+ if crop_on.lower() == "north":
+ banks = [1]
+ elif crop_on.lower() == "south":
+ banks = [2]
+ elif not crop_on == "":
+ banks = [1]
+ plot_spec_num = True
+ else:
+ banks = [1, 2]
+
+ # loop through used banks
+ for i in banks:
+ # retrieve required workspace
+ if not plot_spec_num:
+ bank_ws = simple.AnalysisDataService.retrieve("engg_calibration_bank_{}".format(i))
+ else:
+ bank_ws = simple.AnalysisDataService.retrieve(name)
+
+ # get the data to be used
+ x_val = []
+ y_val = []
+ y2_val = []
+ 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[i - 1] + tzero[i - 1])
+
+ # create workspaces to temporary hold the data
+ simple.CreateWorkspace(OutputWorkspace="ws1", DataX=x_val, DataY=y_val,
+ UnitX="Expected Peaks Centre(dSpacing, A)",
+ YUnitLabel="Fitted Peaks Centre(TOF, us)")
+ simple.CreateWorkspace(OutputWorkspace="ws2", DataX=x_val, DataY=y2_val)
+
+ # get correct name for output
+ if not plot_spec_num:
+ name = i
+ output_name = "Engg difc Zero Peaks Bank {}".format(name)
+
+ # use the two workspaces to creat the output
+ output = simple.AppendSpectra(InputWorkspace1="ws1", InputWorkspace2="ws2",
+ OutputWorkspace=output_name)
+ plot_calibration(output, output_name)
+
+ # remove the left-over workspaces
+ simple.DeleteWorkspace("ws1")
+ simple.DeleteWorkspace("ws2")
+
+
+def plot_calibration(workspace, name):
+ """
+ Plot the fitted peaks and expected peaks of a bank
+ @param workspace :: The workspace object to be plotted
+ @param name :: The name to be plotted, should be a variation of "Engg difc Zero Peaks Bank..."
+
+ """
+ fig, ax = plt.subplots(subplot_kw={"projection": "mantid"})
+ fig.canvas.set_window_title(name)
+
+ # plot lines based off of old gui plot
+ ax.plot(workspace, wkspIndex=0, label="Peaks Fitted", linestyle=":", color="black", marker='o', markersize=2,
+ linewidth=1.5)
+ ax.plot(workspace, wkspIndex=1, label="Expected Peaks Centre(dspacing, A)", color="orange", marker='o',
+ markersize=2)
+
+ # set the plot and axes titles
+ ax.set_title(name, fontweight="bold")
+ ax.set_xlabel("Expected Peaks Centre(dspacing, A)", fontweight="bold")
+ ax.set_ylabel("Fitted Peaks Centre(TOF, us)", fontweight="bold")
+
+ # set the ticks on the axes
+ ax.set_xticks(np.arange(0.5, 3.6, step=0.1), True)
+ ax.set_xticks(np.arange(0.5, 4, step=0.5))
+
+ ax.set_yticks(np.arange(1e4, 7e4, step=1e4))
+ ax.set_yticks(np.arange(1e4, 6.2e4, step=0.2e4), True)
+
+ ax.legend()
+ fig.show()
+
+
def focus(run_no, van_run, calibration_directory, focus_directory, focus_general, do_pre_process, params, time_period,
grouping_file, cropped, crop_on):
"""
@@ -484,7 +513,8 @@ def focus_whole(run_number, van_curves, van_int, focus_directory, focus_general,
_save_out(run_number, focus_directory, focus_general, output_ws, "ENGINX_{}_{}", str(i))
-def focus_cropped(run_number, van_curves, van_int, focus_directory, focus_general, do_pre_process, params, time_period, crop_on,
+def focus_cropped(run_number, van_curves, van_int, focus_directory, focus_general, do_pre_process, params, time_period,
+ crop_on,
use_spectra):
"""
focus a partial run, cropping either on banks or on specific spectra
@@ -523,7 +553,8 @@ def focus_cropped(run_number, van_curves, van_int, focus_directory, focus_genera
_save_out(run_number, focus_directory, focus_general, output_ws, "ENGINX_{}_bank_{}", "cropped")
-def focus_texture_mode(run_number, van_curves, van_int, focus_directory, focus_general, do_pre_process, params, time_period,
+def focus_texture_mode(run_number, van_curves, van_int, focus_directory, focus_general, do_pre_process, params,
+ time_period,
dg_file):
"""
perform a texture mode focusing using the grouping csv file
@@ -607,7 +638,7 @@ def _save_out(run_number, focus_directory, focus_general, output, join_string, b
if not os.path.exists(focus_general):
os.makedirs(focus_general)
# copy the files to the general directory
- copy2(filename+".dat", focus_general)
+ copy2(filename + ".dat", focus_general)
copy2(filename + ".gss", focus_general)
copy2(filename + ".his", focus_general)
copy2(filename + ".nxs", focus_general)
--
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