pychnosz 1.1.12__cp310-cp310-macosx_15_0_x86_64.whl

pychnosz/models/supcrt92_fortran.py

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+"""
+SUPCRT92 water model with Fortran backend.
+
+This implementation uses the original H2O92 Fortran subroutine for exact
+compatibility with R CHNOSZ. Falls back to Python approximations if
+the Fortran library is not available.
+"""
+
+import numpy as np
+import warnings
+from typing import Union, List, Optional, Dict, Any
+
+# Try to import Fortran interface
+try:
+    from ..fortran import get_h2o92_interface
+    HAS_FORTRAN = True
+except (ImportError, FileNotFoundError, RuntimeError) as e:
+    HAS_FORTRAN = False
+    _fortran_error = str(e)
+
+
+class SUPCRT92Water:
+    """
+    SUPCRT92 water model with Fortran backend.
+    
+    This class provides an interface to the original SUPCRT92 Fortran
+    subroutines for calculating water properties. If the Fortran library
+    is not available, it falls back to Python approximations.
+    
+    The Fortran implementation gives exact compatibility with R CHNOSZ
+    and includes all 23+ thermodynamic properties.
+    """
+    
+    def __init__(self):
+        """
+        Initialize SUPCRT92 water model.
+        
+        SUPCRT92 requires the compiled FORTRAN interface for accuracy and 
+        compatibility with R CHNOSZ. No pure Python fallback is provided.
+        """
+        if not HAS_FORTRAN:
+            raise ImportError(
+                f"SUPCRT92 water model requires compiled FORTRAN interface. "
+                f"Error: {_fortran_error}. "
+                f"Please compile the FORTRAN subroutines using: "
+                f"python compile_fortran.py. "
+                f"See setup_fortran_instructions.md for details."
+            )
+        
+        # Initialize Fortran interface (required)
+        try:
+            self._fortran_interface = get_h2o92_interface()
+        except Exception as e:
+            raise RuntimeError(f"Failed to initialize FORTRAN interface: {e}") from e
+    
+    def calculate(self, 
+                  properties: Union[str, List[str]], 
+                  T: Union[float, np.ndarray] = 298.15,
+                  P: Union[float, np.ndarray, str] = 1.0,
+                  **kwargs) -> Union[float, np.ndarray, Dict[str, Any]]:
+        """
+        Calculate water properties using SUPCRT92 model.
+        
+        Parameters
+        ----------
+        properties : str or list of str
+            Property or list of properties to calculate
+        T : float or array
+            Temperature in Kelvin
+        P : float, array, or 'Psat'
+            Pressure in bar, or 'Psat' for saturation pressure
+        **kwargs
+            Additional options (e.g., Psat_floor)
+        
+        Returns
+        -------
+        float, array, or dict
+            Calculated properties
+        """
+        
+        # Handle input types
+        if isinstance(properties, str):
+            properties = [properties]
+            single_prop = True
+        else:
+            single_prop = False
+            
+        # Convert inputs to arrays
+        T = np.atleast_1d(np.asarray(T, dtype=float))
+        
+        # Always use FORTRAN backend (no fallback)
+        return self._calculate_fortran(properties, T, P, single_prop, **kwargs)
+    
+    def _calculate_fortran(self, properties: List[str], T: np.ndarray,
+                          P: Union[np.ndarray, str], single_prop: bool,
+                          **kwargs) -> Union[float, np.ndarray, Dict[str, Any]]:
+        """Calculate properties using Fortran backend."""
+
+        # Handle pressure input
+        if isinstance(P, str) and P == 'Psat':
+            P_vals = 'Psat'
+        else:
+            P = np.atleast_1d(np.asarray(P, dtype=float))
+            if len(P) < len(T):
+                P = np.resize(P, len(T))
+            elif len(T) < len(P):
+                T = np.resize(T, len(P))
+            P_vals = P
+
+        # Use batched calculation for better performance
+        try:
+            results = self._fortran_interface.calculate_properties_batch(
+                T, P_vals, properties
+            )
+        except Exception as e:
+            warnings.warn(f"Batch Fortran calculation failed: {e}")
+            # Fallback to individual calculations if batch fails
+            results = {}
+            for prop in properties:
+                results[prop] = np.full_like(T, np.nan)
+
+            for i in range(len(T)):
+                T_i = T[i]
+
+                # Skip invalid points
+                if np.isnan(T_i):
+                    continue
+
+                if isinstance(P_vals, str):
+                    P_i = P_vals
+                else:
+                    P_i = P_vals[i]
+                    if np.isnan(P_i):
+                        continue
+
+                try:
+                    # Call Fortran interface
+                    props_i = self._fortran_interface.calculate_properties(
+                        T_i, P_i, properties
+                    )
+
+                    # Store results
+                    for prop in properties:
+                        if prop in props_i:
+                            results[prop][i] = props_i[prop]
+
+                except Exception as e:
+                    warnings.warn(f"Fortran calculation failed at T={T_i:.1f}K, P={P_i}: {e}")
+                    continue
+
+        # Handle Psat_floor for saturation pressure
+        if 'Psat' in results and 'Psat_floor' in kwargs:
+            Psat_floor = kwargs['Psat_floor']
+            if Psat_floor is not None:
+                results['Psat'] = np.maximum(results['Psat'], Psat_floor)
+        
+        # Return results
+        if single_prop:
+            result = results[properties[0]]
+            return result[0] if len(result) == 1 else result
+        else:
+            # Convert single-element arrays to scalars if appropriate
+            if len(T) == 1:
+                for key in results:
+                    if len(results[key]) == 1:
+                        results[key] = results[key][0]
+            return results
+    
+    def available_properties(self) -> List[str]:
+        """
+        Get list of available properties.
+        
+        Returns
+        -------
+        List[str]
+            List of available property names
+        """
+        if self._use_fortran:
+            return self._fortran_interface.available_properties()
+        else:
+            return self._python_backend.available_properties()
+    
+    @property
+    def backend(self) -> str:
+        """Get the active backend ('fortran' or 'python')."""
+        return 'fortran' if self._use_fortran else 'python'
+    
+    @property
+    def has_fortran(self) -> bool:
+        """Check if Fortran backend is available."""
+        return HAS_FORTRAN
+
+
+# Global instance - FORTRAN interface required
+supcrt92_water = SUPCRT92Water()
+
+
+def water_SUPCRT92(property: Union[str, List[str]], 
+                   T: Union[float, np.ndarray] = 298.15,
+                   P: Union[float, np.ndarray, str] = 1.0,
+                   **kwargs) -> Union[float, np.ndarray, Dict[str, Any]]:
+    """
+    Calculate water properties using SUPCRT92 model.
+    
+    This function provides the same interface as the original Python
+    implementation but with Fortran backend support for high accuracy.
+    
+    Parameters
+    ----------
+    property : str or list of str
+        Property or list of properties to calculate
+    T : float or array
+        Temperature in Kelvin
+    P : float, array, or 'Psat'
+        Pressure in bar, or 'Psat' for saturation pressure
+    **kwargs
+        Additional options (e.g., Psat_floor)
+    
+    Returns
+    -------
+    float, array, or dict
+        Calculated properties
+        
+    Examples
+    --------
+    >>> # Basic usage
+    >>> rho = water_SUPCRT92('rho', 298.15, 1.0)
+    >>> print(f"Density: {rho:.3f} g/cm³")
+    
+    >>> # Multiple properties  
+    >>> props = water_SUPCRT92(['rho', 'epsilon'], 298.15, 1.0)
+    >>> print(f"ρ = {props['rho']:.3f}, ε = {props['epsilon']:.1f}")
+    
+    >>> # Saturation pressure
+    >>> Psat = water_SUPCRT92('Psat', 373.15, 'Psat')
+    >>> print(f"Psat at 100°C: {Psat:.2f} bar")
+    """
+    return supcrt92_water.calculate(property, T, P, **kwargs)