Transfer composite calibration class to HEXRD

This is coming from HEXRDGUI as well. It belongs here better.

Signed-off-by: Patrick Avery <patrick.avery@kitware.com>

hexrd/fitting/calibration/__init__.py

@@ -1,3 +1,4 @@
+from .composite import CompositeCalibration
 from .instrument import InstrumentCalibrator
 from .laue import LaueCalibrator
 from .multigrain import calibrate_instrument_from_sx, generate_parameter_names
@@ -8,6 +9,7 @@
 StructureLessCalibrator = StructurelessCalibrator
 
 __all__ = [
+    'CompositeCalibration',
     'calibrate_instrument_from_sx',
     'generate_parameter_names',
     'InstrumentCalibrator',

hexrd/fitting/calibration/composite.py

@@ -0,0 +1,151 @@
+import copy
+
+import numpy as np
+
+from .laue import LaueCalibrator
+from .powder import PowderCalibrator
+
+
+class CompositeCalibration:
+    def __init__(self, instr, processed_picks, img_dict):
+        self.instr = instr
+        self.original_instr = copy.deepcopy(instr)
+        self.npi = len(self.instr.calibration_parameters)
+        self.data = processed_picks
+        calibrator_list = []
+        params = []
+        param_flags = []
+        for pick_data in processed_picks:
+            if pick_data['type'] == 'powder':
+                # flags for calibrator
+                lpflags = [i[1] for i in pick_data['refinements']]
+                flags = np.hstack(
+                    [self.instr.calibration_flags, lpflags]
+                )
+                param_flags.append(lpflags)
+
+                kwargs = {
+                    'instr': self.instr,
+                    'plane_data': pick_data['plane_data'],
+                    'img_dict': img_dict,
+                    'flags': flags,
+                    'tth_distortion': pick_data['tth_distortion'],
+                }
+                calib = PowderCalibrator(**kwargs)
+
+                params.append(calib.full_params[-calib.npe:])
+                calibrator_list.append(calib)
+
+            elif pick_data['type'] == 'laue':
+                # flags for calibrator
+                gparams = pick_data['options']['crystal_params']
+                min_energy = pick_data['options']['min_energy']
+                max_energy = pick_data['options']['max_energy']
+
+                gpflags = [i[1] for i in pick_data['refinements']]
+                flags = np.hstack(
+                    [self.instr.calibration_flags, gpflags]
+                )
+                param_flags.append(gpflags)
+                calib = LaueCalibrator(
+                    self.instr, pick_data['plane_data'],
+                    gparams, flags,
+                    min_energy=min_energy, max_energy=max_energy
+                )
+                params.append(calib.full_params[-calib.npe:])
+                calibrator_list.append(calib)
+
+        self.calibrators = calibrator_list
+        self.params = np.hstack(params)
+        self.param_flags = np.hstack(param_flags)
+        self.full_params = np.hstack(
+            [self.instr.calibration_parameters, self.params]
+        )
+        self.flags = np.hstack(
+            [self.instr.calibration_flags, self.param_flags]
+        )
+
+    def reduced_params(self):
+        return self.full_params[self.flags]
+
+    def residual(self, reduced_params, pick_data_list):
+        # first update a copy of the full parameter list
+        full_params = np.array(self.full_params)
+        full_params[self.flags] = reduced_params
+        instr_params = full_params[:self.npi]
+        addtl_params = full_params[self.npi:]
+
+        def powder_residual(calib, these_reduced_params, data_dict):
+            # Convert our data_dict into the input data format that
+            # the powder calibrator is expecting.
+            calibration_data = {}
+            for det_key in data_dict['hkls']:
+                # MUST use original instrument to convert these coordinates
+                # so that we are consistent. This is because the instrument
+                # gets modified with each call to `residual()`.
+                panel = self.original_instr.detectors[det_key]
+
+                picks_list = []
+                for i, hkl in enumerate(data_dict['hkls'][det_key]):
+                    picks = data_dict['picks'][det_key][i]
+                    if not picks:
+                        continue
+
+                    # Each row consists of 8 columns:
+                    # First two are measured x, y
+                    # Third is unknown (appears unused in the PowderCalibrator)
+                    # Four - six are the hkl indices
+                    # Seven and Eight are unknown (appears unused here)
+
+                    # We are going to convert our data into rows of 6 columns.
+                    # We will fill in zero for the third column, and ignore
+                    # the last two columns.
+
+                    # Convert the angles to Cartesian
+                    cartesian_picks = panel.angles_to_cart(
+                        np.radians(picks),
+                        apply_distortion=True,
+                    )
+                    repeated_zero = np.repeat([[0]], len(cartesian_picks),
+                                              axis=0)
+                    repeated_hkl = np.repeat([hkl], len(cartesian_picks),
+                                             axis=0)
+                    formatted = np.hstack((cartesian_picks, repeated_zero,
+                                           repeated_hkl))
+                    picks_list.append(formatted)
+
+                calibration_data[det_key] = picks_list
+
+            return calib.residual(these_reduced_params, calibration_data)
+
+        def laue_residual(calib, these_reduced_params, data_dict):
+            return calib.residual(these_reduced_params, data_dict)
+
+        residual_funcs = {
+            PowderCalibrator: powder_residual,
+            LaueCalibrator: laue_residual,
+        }
+
+        # loop calibrators and collect residuals
+        ii = 0
+        residual = []
+        for ical, calib in enumerate(self.calibrators):
+            # make copy offull params for this calibrator
+            these_full_params = np.hstack(
+                [instr_params, addtl_params[ii:ii + calib.npe]]
+            )
+
+            # pull out reduced list
+            these_reduced_params = these_full_params[calib.flags]
+
+            # call to calibrator residual api with proper index into pick data
+            f = residual_funcs[type(calib)]
+            residual.append(
+                f(calib, these_reduced_params, pick_data_list[ical])
+            )
+
+            # advance alibrator extra parameter offset
+            ii += calib.npe
+
+        # return single hstacked residual
+        return np.hstack(residual)