Add: __repr__ methods to Python dataclasses and wrapper classes

Add human-readable __repr__ to PoseResult, BindingModeResult,
DockingResult, Pose, Thermodynamics, and BoltzmannLUT. These match the
existing style used by StatMechEngine, NormalMode, BindingMode, etc.

https://claude.ai/code/session_01W7GzzZMgGLVpRsch6FED6w

Author: claude

python/flexaidds/docking.py

@@ -36,6 +36,15 @@ class Pose:
     coordinates: Optional[np.ndarray] = None
     boltzmann_weight: float = 0.0
 
+    def __repr__(self) -> str:
+        parts = [f"<Pose idx={self.index} E={self.energy:.2f}"]
+        if self.rmsd is not None:
+            parts.append(f" RMSD={self.rmsd:.2f}")
+        if self.boltzmann_weight > 0.0:
+            parts.append(f" w={self.boltzmann_weight:.4g}")
+        parts.append(">")
+        return "".join(parts)
+
     def to_dict(self) -> dict:
         return {
             'index': self.index,

python/flexaidds/models.py

@@ -62,6 +62,15 @@ class PoseResult:
     temperature: Optional[float] = None
     remarks: Dict[str, Any] = field(default_factory=dict)
 
+    def __repr__(self) -> str:
+        parts = [f"<PoseResult mode={self.mode_id} rank={self.pose_rank}"]
+        if self.cf is not None:
+            parts.append(f" CF={self.cf:.2f}")
+        if self.free_energy is not None:
+            parts.append(f" F={self.free_energy:.2f}")
+        parts.append(f" path={self.path.name}>")
+        return "".join(parts)
+
 
 @dataclass(frozen=True)
 class BindingModeResult:
@@ -108,6 +117,16 @@ def n_poses(self) -> int:
         """Number of poses in this binding mode."""
         return len(self.poses)
 
+    def __repr__(self) -> str:
+        parts = [f"<BindingModeResult mode={self.mode_id} rank={self.rank}"]
+        parts.append(f" n_poses={self.n_poses}")
+        if self.free_energy is not None:
+            parts.append(f" F={self.free_energy:.2f}")
+        if self.entropy is not None:
+            parts.append(f" S={self.entropy:.5f}")
+        parts.append(">")
+        return "".join(parts)
+
     def best_pose(self) -> Optional[PoseResult]:
         """Return the pose with the lowest CF (or cf_app) score.
 
@@ -158,6 +177,12 @@ def n_modes(self) -> int:
         """Number of binding modes in this result."""
         return len(self.binding_modes)
 
+    def __repr__(self) -> str:
+        return (
+            f"<DockingResult n_modes={self.n_modes} "
+            f"source={self.source_dir.name}>"
+        )
+
     def top_mode(self) -> Optional[BindingModeResult]:
         """Return the binding mode with the lowest free energy.
 

python/flexaidds/thermodynamics.py

@@ -59,6 +59,13 @@ def entropy_term(self) -> float:
         """Entropic contribution to free energy: TΔS (kcal/mol)."""
         return self.temperature * self.entropy
 
+    def __repr__(self) -> str:
+        return (
+            f"<Thermodynamics T={self.temperature:.1f}K "
+            f"F={self.free_energy:.2f} H={self.mean_energy:.2f} "
+            f"S={self.entropy:.5f} kcal/(mol·K)>"
+        )
+
     def to_dict(self) -> dict:
         """Convert to dictionary for serialization."""
         return {
@@ -291,19 +298,23 @@ def __init__(self, beta: float, e_min: float, e_max: float, n_bins: int = 10000)
         """
         if _core is None:
             raise RuntimeError("C++ bindings not available")
+        self._beta = beta
         self._lut = _core.BoltzmannLUT(beta, e_min, e_max, n_bins)
 
     def __call__(self, energy: float) -> float:
         """Look up Boltzmann factor for given energy.
-        
+
         Args:
             energy: Energy in kcal/mol
-        
+
         Returns:
             exp(-βE)
         """
         return self._lut(energy)
 
+    def __repr__(self) -> str:
+        return f"<BoltzmannLUT β={self._beta:.4f}>"
+
 
 def helmholtz_from_energies(energies, temperature: float = 300.0) -> float:
     """Convenience function: Helmholtz free energy from energy array.