Refactors package structure for clarity

Author: AndrewSazonov

docs/architecture/package-structure-full.md

@@ -26,13 +26,13 @@
 │   │   └── 📄 joint_fit_experiments.py
 │   │       ├── 🏷️ class JointFitExperiment
 │   │       └── 🏷️ class JointFitExperiments
-│   ├── 📁 fitting
+│   ├── 📁 fit_support
 │   │   ├── 📄 __init__.py
 │   │   ├── 📄 metrics.py
-│   │   ├── 📄 progress_tracker.py
-│   │   │   └── 🏷️ class FittingProgressTracker
-│   │   └── 📄 results.py
-│   │       └── 🏷️ class FitResults
+│   │   ├── 📄 reporting.py
+│   │   │   └── 🏷️ class FitResults
+│   │   └── 📄 tracking.py
+│   │       └── 🏷️ class FittingProgressTracker
 │   ├── 📁 minimizers
 │   │   ├── 📄 __init__.py
 │   │   ├── 📄 minimizer_base.py
@@ -47,9 +47,9 @@
 │   ├── 📄 analysis.py
 │   │   └── 🏷️ class Analysis
 │   ├── 📄 calculation.py
-│   │   └── 🏷️ class DiffractionCalculator
-│   └── 📄 minimization.py
-│       └── 🏷️ class DiffractionMinimizer
+│   │   └── 🏷️ class Calculator
+│   └── 📄 fitting.py
+│       └── 🏷️ class Fitter
 ├── 📁 core
 │   ├── 📄 __init__.py
 │   ├── 📄 categories.py
@@ -157,9 +157,9 @@
 │   │   ├── 📄 __init__.py
 │   │   ├── 📄 base.py
 │   │   │   └── 🏷️ class BaseDatastore
-│   │   ├── 📄 pd.py
+│   │   ├── 📄 powder.py
 │   │   │   └── 🏷️ class PowderDatastore
-│   │   └── 📄 sg.py
+│   │   └── 📄 single_crystal.py
 │   │       └── 🏷️ class SingleCrystalDatastore
 │   ├── 📁 experiment_types
 │   │   ├── 📄 __init__.py

docs/architecture/package-structure-short.md

@@ -15,11 +15,11 @@
 │   │   ├── 📄 aliases.py
 │   │   ├── 📄 constraints.py
 │   │   └── 📄 joint_fit_experiments.py
-│   ├── 📁 fitting
+│   ├── 📁 fit_support
 │   │   ├── 📄 __init__.py
 │   │   ├── 📄 metrics.py
-│   │   ├── 📄 progress_tracker.py
-│   │   └── 📄 results.py
+│   │   ├── 📄 reporting.py
+│   │   └── 📄 tracking.py
 │   ├── 📁 minimizers
 │   │   ├── 📄 __init__.py
 │   │   ├── 📄 minimizer_base.py
@@ -29,7 +29,7 @@
 │   ├── 📄 __init__.py
 │   ├── 📄 analysis.py
 │   ├── 📄 calculation.py
-│   └── 📄 minimization.py
+│   └── 📄 fitting.py
 ├── 📁 core
 │   ├── 📄 __init__.py
 │   ├── 📄 categories.py
@@ -79,8 +79,8 @@
 │   ├── 📁 datastore_types
 │   │   ├── 📄 __init__.py
 │   │   ├── 📄 base.py
-│   │   ├── 📄 pd.py
-│   │   └── 📄 sg.py
+│   │   ├── 📄 powder.py
+│   │   └── 📄 single_crystal.py
 │   ├── 📁 experiment_types
 │   │   ├── 📄 __init__.py
 │   │   ├── 📄 base.py

src/easydiffraction/analysis/analysis.py

@@ -11,7 +11,7 @@
 from easydiffraction.analysis.category_collections.aliases import Aliases
 from easydiffraction.analysis.category_collections.constraints import Constraints
 from easydiffraction.analysis.category_collections.joint_fit_experiments import JointFitExperiments
-from easydiffraction.analysis.minimization import DiffractionMinimizer
+from easydiffraction.analysis.fitting import Fitter
 from easydiffraction.analysis.minimizers.minimizer_factory import MinimizerFactory
 from easydiffraction.core.parameters import DescriptorFloat
 from easydiffraction.core.parameters import Parameter
@@ -34,7 +34,7 @@ def __init__(self, project) -> None:
         self.calculator = Analysis._calculator  # Default calculator shared by project
         self._calculator_key: str = 'cryspy'  # Added to track the current calculator
         self._fit_mode: str = 'single'
-        self.fitter = DiffractionMinimizer('lmfit (leastsq)')
+        self.fitter = Fitter('lmfit (leastsq)')
 
     def _get_params_as_dataframe(
         self,
@@ -324,7 +324,7 @@ def current_minimizer(self) -> Optional[str]:
 
     @current_minimizer.setter
     def current_minimizer(self, selection: str) -> None:
-        self.fitter = DiffractionMinimizer(selection)
+        self.fitter = Fitter(selection)
         print(paragraph('Current minimizer changed to'))
         print(self.current_minimizer)
 

src/easydiffraction/analysis/calculation.py

@@ -11,12 +11,12 @@
 from easydiffraction.sample_models.sample_models import SampleModels
 
 
-class DiffractionCalculator:
+class Calculator:
     """Invokes calculation engines for pattern generation."""
 
     def __init__(self, engine: str = 'cryspy') -> None:
-        """Initialize the DiffractionCalculator with a specified backend
-        engine.
+        """Initialize the diffraction calculator with a specified
+        backend engine.
 
         Args:
             engine: Type of the calculation engine to use.

src/easydiffraction/analysis/fitting/__init__.py renamed to src/easydiffraction/analysis/fit_support/__init__.py

@@ -6,10 +6,10 @@
 from typing import Optional
 
 from easydiffraction import paragraph
-from easydiffraction.analysis.fitting.metrics import calculate_r_factor
-from easydiffraction.analysis.fitting.metrics import calculate_r_factor_squared
-from easydiffraction.analysis.fitting.metrics import calculate_rb_factor
-from easydiffraction.analysis.fitting.metrics import calculate_weighted_r_factor
+from easydiffraction.analysis.fit_support.metrics import calculate_r_factor
+from easydiffraction.analysis.fit_support.metrics import calculate_r_factor_squared
+from easydiffraction.analysis.fit_support.metrics import calculate_rb_factor
+from easydiffraction.analysis.fit_support.metrics import calculate_weighted_r_factor
 from easydiffraction.utils.utils import render_table
 
 

src/easydiffraction/analysis/fitting/metrics.py renamed to src/easydiffraction/analysis/fit_support/metrics.py

@@ -15,7 +15,7 @@
     display = None
     clear_output = None
 
-from easydiffraction.analysis.fitting.metrics import calculate_reduced_chi_square
+from easydiffraction.analysis.fit_support.metrics import calculate_reduced_chi_square
 from easydiffraction.utils.utils import is_notebook
 from easydiffraction.utils.utils import render_table
 

src/easydiffraction/analysis/fitting/results.py renamed to src/easydiffraction/analysis/fit_support/reporting.py

@@ -10,17 +10,17 @@
 import numpy as np
 
 from easydiffraction.analysis.calculators.calculator_base import CalculatorBase
-from easydiffraction.analysis.fitting.metrics import get_reliability_inputs
+from easydiffraction.analysis.fit_support.metrics import get_reliability_inputs
 from easydiffraction.analysis.minimizers.minimizer_factory import MinimizerFactory
 from easydiffraction.core.parameters import Parameter
 from easydiffraction.experiments.experiments import Experiments
 from easydiffraction.sample_models.sample_models import SampleModels
 
 if TYPE_CHECKING:
-    from easydiffraction.analysis.fitting.results import FitResults
+    from easydiffraction.analysis.fit_support.reporting import FitResults
 
 
-class DiffractionMinimizer:
+class Fitter:
     """Handles the fitting workflow using a pluggable minimizer."""
 
     def __init__(self, selection: str = 'lmfit (leastsq)') -> None:

src/easydiffraction/analysis/fitting/progress_tracker.py renamed to src/easydiffraction/analysis/fit_support/tracking.py

@@ -11,8 +11,8 @@
 
 import numpy as np
 
-from easydiffraction.analysis.fitting.progress_tracker import FittingProgressTracker
-from easydiffraction.analysis.fitting.results import FitResults
+from easydiffraction.analysis.fit_support.reporting import FitResults
+from easydiffraction.analysis.fit_support.tracking import FittingProgressTracker
 
 
 class MinimizerBase(ABC):