Revert back to multiple gsas calls

Author: MohamedAlmaki

qt/python/mantidqtinterfaces/mantidqtinterfaces/Engineering/gui/engineering_diffraction/tabs/gsas2/call_G2sc.py

@@ -25,31 +25,26 @@ def add_phases(project, phase_files):
         project.add_phase(os.path.join(phase_file))
 
 
-def add_histograms(data_filenames, project, instruments, number_regions, banks_per_file):
+def add_histograms(data_filenames, project, instruments, number_regions):
     # Validation checks
-    if len(data_filenames) < 1:
-        raise ValueError("You must provide at least one data file.")
+    if len(data_filenames) != 1:
+        raise ValueError("You must provide only one data file.")
 
     if len(instruments) != 1:
-        raise ValueError("You must provide exactly one instrument file.")
-
-    if banks_per_file <= 1:
-        raise ValueError("Each data file must contain multiple banks.")
-
-    expected_total_regions = len(data_filenames) * banks_per_file
-    if number_regions != expected_total_regions:
-        raise ValueError(f"Expected {expected_total_regions} total regions, but found {number_regions}.")
-
-    # Add histograms for each file and each bank within that file
-    for file_index, data_filename in enumerate(data_filenames):
-        for bank_index in range(1, banks_per_file + 1):  # GSAS-II uses 1-based indexing
-            project.add_powder_histogram(
-                datafile=os.path.join(data_filename),
-                iparams=os.path.join(instruments[0]),  # Use the single instrument file
-                phases=project.phases(),
-                databank=bank_index,  # Bank within this data file
-                instbank=bank_index,  # Corresponding bank in instrument file
-            )
+        raise ValueError("You must provide only one instrument file.")
+
+    if number_regions <= 1:
+        raise ValueError("The data file must contain multiple banks.")
+
+    # Add histograms for each bank within that file
+    for bank_index in range(1, number_regions + 1):  # GSAS-II uses 1-based indexing
+        project.add_powder_histogram(
+            datafile=os.path.join(data_filenames[0]),
+            iparams=os.path.join(instruments[0]),  # Use the single instrument file
+            phases=project.phases(),
+            databank=bank_index,  # Bank within this data file
+            instbank=bank_index,  # Corresponding bank in instrument file
+        )
 
 
 def add_pawley_reflections(pawley_reflections, project, d_min):
@@ -225,7 +220,6 @@ def main():
     mantid_pawley_reflections = inputs_dict["mantid_pawley_reflections"]
     d_spacing_min = inputs_dict["d_spacing_min"]
     number_of_regions = inputs_dict["number_of_regions"]
-    banks_per_file = inputs_dict["banks_per_file"]
     gsasii_scriptable_path = inputs_dict["gsasii_scriptable_path"]
 
     # Call GSASIIscriptable
@@ -235,7 +229,7 @@ def main():
     gsas_project = G2sc.G2Project(filename=project_path)
 
     add_phases(gsas_project, phase_files)
-    add_histograms(data_files, gsas_project, instrument_files, number_of_regions, banks_per_file)
+    add_histograms(data_files, gsas_project, instrument_files, number_of_regions)
 
     if refinement_method == "Pawley" and mantid_pawley_reflections:
         add_pawley_reflections(mantid_pawley_reflections, gsas_project, d_spacing_min)

qt/python/mantidqtinterfaces/mantidqtinterfaces/Engineering/gui/engineering_diffraction/tabs/gsas2/gsas2_handler.py

@@ -79,15 +79,13 @@ class GSAS2Config:
         override_cell_lengths: A list of cell length overrides.
         d_spacing_min: The minimum d-spacing value.
         number_of_regions: The number of regions to configure.
-        banks_per_file: Number of banks per file.
     """
 
     limits: Optional[List[Union[int, float]]] = field(default_factory=list)
     mantid_pawley_reflections: Optional[List[Union[str, int]]] = None
     override_cell_lengths: Optional[List[List[float]]] = None
     d_spacing_min: float = 1.0
     number_of_regions: int = 1
-    banks_per_file: int = 0
 
 
 class GSAS2Handler(object):
@@ -325,7 +323,6 @@ def to_json(self) -> str:
             "override_cell_lengths": self.config.override_cell_lengths,
             "d_spacing_min": self.config.d_spacing_min,
             "number_of_regions": self.config.number_of_regions,
-            "banks_per_file": self.config.banks_per_file,
             "gsasii_scriptable_path": str(self.gsasii_scriptable_path),
         }
         return json.dumps(inputs_dict, separators=(",", ":"))

qt/python/mantidqtinterfaces/mantidqtinterfaces/Engineering/gui/engineering_diffraction/tabs/gsas2/model.py

@@ -12,7 +12,7 @@
 import subprocess
 from dataclasses import dataclass, field
 from pathlib import Path
-from typing import List, Optional, Union, Tuple, TypeAlias
+from typing import Dict, List, Optional, Union, Tuple, TypeAlias
 
 import matplotlib.pyplot as plt
 from matplotlib.axes import Axes
@@ -125,13 +125,11 @@ class GSAS2RuntimeState:
     Attributes:
         number_of_regions: Number of regions in the model.
         number_histograms: Number of histograms in the model.
-        banks_per_file: Number of banks per file.
         d_spacing_min: The minimum d-spacing value.
     """
 
     number_of_regions: int = 0
     number_histograms: int = 0
-    banks_per_file: int = 0
     d_spacing_min: float = 1.0
 
 
@@ -203,6 +201,41 @@ def run_model(
         project_name: str,
         rb_num: Optional[str] = None,
         user_x_limits: Optional[List[List[float]]] = None,
+    ) -> Optional[Dict[str, int]]:
+        """
+        Returns a dictionary mapping data file names to their result counts
+        """
+        data_files = load_parameters[2]  # Extract data files list
+        num_hist = None
+
+        for data_file in data_files:
+            # Create unique project name for each file
+            file_basename = os.path.splitext(os.path.basename(data_file))[0]
+            individual_project_name = f"{project_name}_{file_basename}"
+
+            # Create modified load_parameters for single file
+            single_file_load_params = [
+                load_parameters[0],  # instrument_files (reuse same)
+                load_parameters[1],  # phase_filepaths (reuse same)
+                [data_file],  # single data file
+            ]
+
+            num_hist = self._run_single_refinement(
+                single_file_load_params, refinement_parameters, individual_project_name, rb_num, user_x_limits
+            )
+
+            if not num_hist:
+                return
+
+        return num_hist
+
+    def _run_single_refinement(
+        self,
+        load_parameters: list,
+        refinement_parameters: list,
+        project_name: str,
+        rb_num: Optional[str] = None,
+        user_x_limits: Optional[List[List[float]]] = None,
     ) -> Optional[int]:
         self.clear_input_components()
         if not self.initial_validation(project_name, load_parameters):
@@ -340,7 +373,6 @@ def _create_gsas2_config(self) -> GSAS2Config:
             override_cell_lengths=self.get_override_lattice_parameters(),
             d_spacing_min=self.dSpacing_min,
             number_of_regions=self.state.number_of_regions,
-            banks_per_file=self.state.banks_per_file,
         )
 
     def _initialize_gsas2_handler(
@@ -571,10 +603,6 @@ def generate_reflections_from_space_group(self) -> None:
     # =========
 
     def understand_data_structure(self) -> None:
-        if len(self.file_paths.instrument_files) != 1:
-            logger.error("* The number of instrument files must be one.")
-            return False
-
         if len(self.file_paths.instrument_files) != 1:
             logger.error("* You must provide exactly one instrument file.")
             return False
@@ -605,7 +633,6 @@ def understand_data_structure(self) -> None:
             return False
 
         self.state.number_of_regions = number_of_regions
-        self.state.banks_per_file = banks_per_file[0] if banks_per_file else 0
         return True
 
     def validate_x_limits(self, users_limits: Optional[List[List[float]]]) -> bool: