added more information about mono setting to peaksummary export

pyrs/core/instrument_geometry.py

@@ -88,6 +88,7 @@ def __init__(self, num_rows: int, num_columns: int,
         self._pixel_size_y = to_float('Pixel size (y)', pixel_size_y, min_value=1E-7)
         self._detector_rows = to_int('Number of rows in detector', num_rows, min_value=1)
         self._detector_columns = to_int('Number of columns in detector', num_columns, min_value=1)
+        self._calibration_file = ''
 
         checkdatatypes.check_bool_variable('Flag indicating instrument setup been calibrated', calibrated)
 
@@ -97,7 +98,7 @@ def apply_shift(self, geometry_shift):
         :return:
         """
         checkdatatypes.check_type('Detector geometry shift', geometry_shift, DENEXDetectorShift)
-
+        self._calibration_file = DENEXDetectorShift.calibration_file
         self._arm_length += geometry_shift.center_shift_z
 
     @property
@@ -127,7 +128,8 @@ class DENEXDetectorShift:
     A class to handle and save instrument geometry calibration information
     """
 
-    def __init__(self, shift_x, shift_y, shift_z, rotation_x, rotation_y, rotation_z, tth_0):
+    def __init__(self, shift_x, shift_y, shift_z, rotation_x, rotation_y, rotation_z, tth_0,
+                 calibration_file=''):
         """
         Initialization of instrument geometry setup for 1 denex detector
         :param shift_x: detector shift along x
@@ -152,6 +154,8 @@ def __init__(self, shift_x, shift_y, shift_z, rotation_x, rotation_y, rotation_z
         # Need data from client to finish this
         self.calibrated_wave_length = {'Si001': 1.00}
 
+        self.calibration_file = calibration_file
+
     def __str__(self):
         nice = '[Calibration]\nShift:    {},  {},  {}\nRotation: {}, {}, {}\n' \
                ''.format(self.center_shift_x, self.center_shift_y, self.center_shift_z,

pyrs/core/summary_generator.py

@@ -14,7 +14,9 @@
                   ('item_number', 'Item number'),  # HB2B:CS:ITEMS
                   ('hkl', 'HKL phase'),
                   ('StrainDirection', 'Strain direction'),  # was suggested to be "strain_dir"
-                  ('wavelength', 'Monochromator wavelength'),
+                  ('mono_setting', 'Monochromator Setting'),
+                  ('mono_wavelength', 'Monochromator wavelength'),
+                  ('cal_wavelength', 'Calibrated wavelength'),
                   ('cal_file', 'Calibration file'),
                   ('project', 'Hidra project file'),
                   ('reduction', 'Manual vs auto reduction')]

pyrs/core/workspaces.py

@@ -82,6 +82,20 @@ def reduction_masks(self):
         """
         return list(self._diff_data_set.keys())
 
+    @property
+    def calibration_file(self):
+        """Name of the associated calibration file
+
+        Returns
+        -------
+
+        """
+
+        try:
+            return self._instrument_geometry_shift._calibration_file
+        except AttributeError:
+            return ''
+
     def _load_raw_counts(self, hidra_file):
         """ Load raw detector counts from HIDRA file
         :param hidra_file:

pyrs/interface/peak_fitting/export.py

@@ -2,6 +2,7 @@
 
 from pyrs.interface.gui_helper import browse_dir
 from pyrs.core.summary_generator import SummaryGenerator
+from pyrs.core import MonoSetting  # type: ignore
 
 
 class Export:
@@ -30,12 +31,18 @@ def create_csv(self):
         try:
             peaks = self.parent.fit_result.peakcollections
             sample_logs = self.parent.hidra_workspace._sample_logs
+            monosetting = MonoSetting.getFromRotation(self.parent.hidra_workspace.get_sample_log_value('mrot', 1))
 
             print("sample_log: {}".format(sample_logs))
 
             generator = SummaryGenerator(self._csv_file_name,
                                          log_list=sample_logs.keys())
-            generator.setHeaderInformation({'wavelength': self.parent.hidra_workspace.get_wavelength(False, False)})
+
+            generator.setHeaderInformation({'cal_wavelength': self.parent.hidra_workspace.get_wavelength(False, False),
+                                            'mono_wavelength': monosetting.value,
+                                            'mono_setting': monosetting.name,
+                                            'cal_file': self.parent.hidra_workspace.calibration_file})
+
             generator.write_csv(sample_logs, peaks)
 
             new_message = self.parent.current_root_statusbar_message + "\t\t\t\t Last Exported CSV: {}" \

pyrs/utilities/calibration_file_io.py

@@ -84,7 +84,8 @@ def read_calibration_json_file(calibration_file_name):
                                    rotation_x=float(calib_dict['Rot_x']),
                                    rotation_y=float(calib_dict['Rot_y']),
                                    rotation_z=float(calib_dict['Rot_z']),
-                                   tth_0=float(calib_dict['two_theta_0']))
+                                   tth_0=float(calib_dict['two_theta_0']),
+                                   calibration_file=calibration_file_name)
 
     except KeyError as key_error:
         raise RuntimeError('Missing key parameter from JSON file {}: {}'.format(calibration_file_name, key_error))

tests/integration/test_peak_fitting.py

@@ -335,7 +335,9 @@ def test_write_csv():
 # Item number
 # HKL phase
 # Strain direction
+# Monochromator Setting
 # Monochromator wavelength
+# Calibrated wavelength
 # Calibration file
 # Hidra project file
 # Manual vs auto reduction
@@ -373,7 +375,9 @@ def test_write_csv():
 # Item number
 # HKL phase
 # Strain direction = Powder
-# Monochromator setting
+# Monochromator Setting
+# Monochromator wavelength
+# Calibrated wavelength
 # Calibration file
 # Hidra project file = /some/place/random.h5
 # Manual vs auto reduction
@@ -391,7 +395,9 @@ def test_write_csv():
 # Item number
 # HKL phase
 # Strain direction = ND
-# Monochromator setting
+# Monochromator Setting
+# Monochromator wavelength
+# Calibrated wavelength
 # Calibration file
 # Hidra project file = /some/place/random.h5
 # Manual vs auto reduction