pychnosz 1.1.1__cp310-cp310-win_amd64.whl

pychnosz/core/thermo.py

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+"""
+Core ThermoSystem class for managing global thermodynamic state.
+
+This class manages the global thermodynamic system state, similar to the
+'thermo' object in the R version of CHNOSZ.
+"""
+
+import os
+import pandas as pd
+import numpy as np
+from typing import Optional, Dict, Any, Union
+from pathlib import Path
+
+from ..data.loader import DataLoader
+from ..data.obigt import OBIGTDatabase
+
+
+class ThermoSystem:
+    """
+    Global thermodynamic system manager for CHNOSZ.
+    
+    This class manages the thermodynamic database, basis species, 
+    formed species, and calculation options - essentially serving
+    as the global state container for all CHNOSZ calculations.
+    """
+    
+    def __init__(self):
+        """Initialize the thermodynamic system."""
+        self._data_loader = DataLoader()
+        self._obigt_db = None
+        self._initialized = False
+        
+        # Core data containers (similar to R thermo object)
+        self.opt: Dict[str, Any] = {}
+        self.element: Optional[pd.DataFrame] = None
+        self.obigt: Optional[pd.DataFrame] = None
+        self.refs: Optional[pd.DataFrame] = None
+        self.Berman: Optional[pd.DataFrame] = None
+        self.buffer: Optional[pd.DataFrame] = None
+        self.protein: Optional[pd.DataFrame] = None
+        self.groups: Optional[pd.DataFrame] = None
+        self.stoich: Optional[np.ndarray] = None
+        self.stoich_formulas: Optional[np.ndarray] = None
+        self.bdot_acirc: Optional[Dict[str, float]] = None
+        self.formula_ox: Optional[pd.DataFrame] = None
+        
+        # System state
+        self.basis: Optional[pd.DataFrame] = None
+        self.species: Optional[pd.DataFrame] = None
+        
+        # Options and parameters
+        self.opar: Dict[str, Any] = {}
+        
+    def reset(self, messages: bool = True) -> None:
+        """
+        Initialize/reset the thermodynamic system.
+
+        This is equivalent to reset() in the R version, loading all
+        the thermodynamic data and initializing the system.
+
+        Parameters
+        ----------
+        messages : bool, default True
+            Whether to print informational messages
+        """
+        try:
+            # Load core data files
+            self._load_options(messages)
+            self._load_element_data(messages)
+            self._load_berman_data(messages)
+            self._load_buffer_data(messages)
+            self._load_protein_data(messages)
+            self._load_stoich_data(messages)
+            self._load_bdot_data(messages)
+            self._load_refs_data(messages)
+
+            # Initialize OBIGT database
+            self._obigt_db = OBIGTDatabase()
+            self.obigt = self._obigt_db.get_combined_data()
+
+            # Reset system state
+            self.basis = None
+            self.species = None
+            self.opar = {}
+
+            self._initialized = True
+            if messages:
+                print('reset: thermodynamic system initialized')
+
+        except Exception as e:
+            raise RuntimeError(f"Failed to initialize thermodynamic system: {e}")
+    
+    def _load_options(self, messages: bool = True) -> None:
+        """Load default thermodynamic options."""
+        try:
+            opt_file = self._data_loader.get_data_path() / "thermo" / "opt.csv"
+            if opt_file.exists():
+                df = pd.read_csv(opt_file)
+                # Convert to dictionary format (first row contains values)
+                self.opt = dict(zip(df.columns, df.iloc[0]))
+            else:
+                # Default options if file not found
+                self.opt = {
+                    'E.units': 'J',
+                    'T.units': 'C',
+                    'P.units': 'bar',
+                    'state': 'aq',
+                    'water': 'SUPCRT92',
+                    'G.tol': 100,
+                    'Cp.tol': 1,
+                    'V.tol': 1,
+                    'varP': False,
+                    'IAPWS.sat': 'liquid',
+                    'paramin': 1000,
+                    'ideal.H': True,
+                    'ideal.e': True,
+                    'nonideal': 'Bdot',
+                    'Setchenow': 'bgamma0',
+                    'Berman': np.nan,
+                    'maxcores': 2,
+                    'ionize.aa': True
+                }
+        except Exception as e:
+            if messages:
+                print(f"Warning: Could not load options: {e}")
+            # Fallback to hardcoded defaults with critical unit options
+            self.opt = {
+                'E.units': 'J',
+                'T.units': 'C',
+                'P.units': 'bar',
+                'state': 'aq',
+                'water': 'SUPCRT92',
+                'G.tol': 100,
+                'Cp.tol': 1,
+                'V.tol': 1,
+                'varP': False,
+                'IAPWS.sat': 'liquid',
+                'paramin': 1000,
+                'ideal.H': True,
+                'ideal.e': True,
+                'nonideal': 'Bdot',
+                'Setchenow': 'bgamma0',
+                'Berman': np.nan,
+                'maxcores': 2,
+                'ionize.aa': True
+            }
+    
+    def _load_element_data(self, messages: bool = True) -> None:
+        """Load element properties data."""
+        try:
+            self.element = self._data_loader.load_elements()
+        except Exception as e:
+            if messages:
+                print(f"Warning: Could not load element data: {e}")
+            self.element = None
+    
+    def _load_berman_data(self, messages: bool = True) -> None:
+        """Load Berman mineral parameters from CSV files."""
+        try:
+            # Get path to Berman directory
+            berman_path = self._data_loader.data_path / "Berman"
+
+            if not berman_path.exists():
+                if messages:
+                    print(f"Warning: Berman directory not found: {berman_path}")
+                self.Berman = None
+                return
+
+            # Find all CSV files in the directory
+            csv_files = list(berman_path.glob("*.csv"))
+
+            if not csv_files:
+                if messages:
+                    print(f"Warning: No CSV files found in {berman_path}")
+                self.Berman = None
+                return
+            
+            # Extract year from filename and sort in reverse chronological order (youngest first)
+            # Following R logic: files <- rev(files[order(sapply(strsplit(files, "_"), "[", 2))])
+            def extract_year(filepath):
+                filename = filepath.name
+                parts = filename.split('_')
+                if len(parts) >= 2:
+                    year_part = parts[1].replace('.csv', '')
+                    try:
+                        return int(year_part)
+                    except ValueError:
+                        return 0
+                return 0
+            
+            # Sort files by year (youngest first)
+            sorted_files = sorted(csv_files, key=extract_year, reverse=True)
+            
+            # Read parameters from each file
+            berman_dfs = []
+            for file_path in sorted_files:
+                try:
+                    df = pd.read_csv(file_path)
+                    berman_dfs.append(df)
+                except Exception as e:
+                    print(f"Warning: Could not read Berman file {file_path}: {e}")
+            
+            # Combine all data frames (equivalent to do.call(rbind, Berman))
+            if berman_dfs:
+                self.Berman = pd.concat(berman_dfs, ignore_index=True)
+                # Ensure all numeric columns are properly typed
+                numeric_cols = ['GfPrTr', 'HfPrTr', 'SPrTr', 'VPrTr', 'k0', 'k1', 'k2', 'k3', 'k4', 'k5', 'k6',
+                               'v1', 'v2', 'v3', 'v4', 'Tlambda', 'Tref', 'dTdP', 'l1', 'l2', 'DtH', 'Tmax', 'Tmin',
+                               'd0', 'd1', 'd2', 'd3', 'd4', 'Vad']
+                for col in numeric_cols:
+                    if col in self.Berman.columns:
+                        self.Berman[col] = pd.to_numeric(self.Berman[col], errors='coerce')
+            else:
+                self.Berman = None
+                
+        except Exception as e:
+            if messages:
+                print(f"Warning: Could not load Berman data: {e}")
+            self.Berman = None
+
+    def _load_buffer_data(self, messages: bool = True) -> None:
+        """Load buffer definitions."""
+        try:
+            self.buffer = self._data_loader.load_buffers()
+        except Exception as e:
+            if messages:
+                print(f"Warning: Could not load buffer data: {e}")
+            self.buffer = None
+
+    def _load_protein_data(self, messages: bool = True) -> None:
+        """Load protein composition data.""" 
+        try:
+            self.protein = self._data_loader.load_proteins()
+        except Exception as e:
+            if messages:
+                print(f"Warning: Could not load protein data: {e}")
+            self.protein = None
+
+    def _load_stoich_data(self, messages: bool = True) -> None:
+        """Load stoichiometric matrix data."""
+        try:
+            stoich_df = self._data_loader.load_stoich()
+            if stoich_df is not None:
+                # Extract formulas and convert to matrix
+                self.stoich_formulas = stoich_df.iloc[:, 0].values
+                self.stoich = stoich_df.iloc[:, 1:].values
+            else:
+                self.stoich_formulas = None
+                self.stoich = None
+        except Exception as e:
+            if messages:
+                print(f"Warning: Could not load stoichiometric data: {e}")
+            self.stoich_formulas = None
+            self.stoich = None
+
+    def _load_bdot_data(self, messages: bool = True) -> None:
+        """Load B-dot activity coefficient parameters."""
+        try:
+            bdot_file = self._data_loader.get_data_path() / "thermo" / "Bdot_acirc.csv"
+            if bdot_file.exists():
+                df = pd.read_csv(bdot_file)
+                if len(df.columns) >= 2:
+                    self.bdot_acirc = dict(zip(df.iloc[:, 0], df.iloc[:, 1]))
+                else:
+                    self.bdot_acirc = {}
+            else:
+                self.bdot_acirc = {}
+        except Exception as e:
+            if messages:
+                print(f"Warning: Could not load B-dot data: {e}")
+            self.bdot_acirc = {}
+
+    def _load_refs_data(self, messages: bool = True) -> None:
+        """Load references data."""
+        try:
+            self.refs = self._data_loader.load_refs()
+        except Exception as e:
+            if messages:
+                print(f"Warning: Could not load refs data: {e}")
+            self.refs = None
+    
+    def is_initialized(self) -> bool:
+        """Check if the thermodynamic system is initialized."""
+        return self._initialized
+    
+    def get_obigt_db(self) -> OBIGTDatabase:
+        """Get the OBIGT database instance."""
+        if not self._initialized:
+            self.reset()
+        return self._obigt_db
+    
+    def get_option(self, key: str, default: Any = None) -> Any:
+        """Get a thermodynamic option value."""
+        return self.opt.get(key, default)
+    
+    def set_option(self, key: str, value: Any) -> None:
+        """Set a thermodynamic option value."""
+        self.opt[key] = value
+    
+    def info(self) -> Dict[str, Any]:
+        """Get information about the current thermodynamic system."""
+        if not self._initialized:
+            return {"status": "Not initialized"}
+        
+        info = {
+            "status": "Initialized",
+            "obigt_species": len(self.obigt) if self.obigt is not None else 0,
+            "elements": len(self.element) if self.element is not None else 0,
+            "berman_minerals": len(self.Berman) if self.Berman is not None else 0,
+            "buffers": len(self.buffer) if self.buffer is not None else 0,
+            "proteins": len(self.protein) if self.protein is not None else 0,
+            "stoich_species": len(self.stoich_formulas) if self.stoich_formulas is not None else 0,
+            "basis_species": len(self.basis) if self.basis is not None else 0,
+            "formed_species": len(self.species) if self.species is not None else 0,
+            "current_options": dict(self.opt)
+        }
+        return info
+    
+    def __repr__(self) -> str:
+        """String representation of the thermodynamic system."""
+        if not self._initialized:
+            return "ThermoSystem(uninitialized)"
+
+        info = self.info()
+        return (f"ThermoSystem("
+                f"obigt={info['obigt_species']} species, "
+                f"basis={info['basis_species']}, "
+                f"formed={info['formed_species']})")
+
+    # R-style uppercase property aliases for compatibility
+    @property
+    def OBIGT(self):
+        """Alias for obigt (R compatibility)."""
+        # Auto-initialize if needed AND obigt is None (matches R behavior)
+        if self.obigt is None and not self._initialized:
+            self.reset(messages=True)
+        return self.obigt
+
+    @OBIGT.setter
+    def OBIGT(self, value):
+        """Setter for OBIGT (R compatibility)."""
+        _set_obigt_data(self, value)
+
+
+# Global instance (singleton pattern)
+_thermo_system = None
+
+def get_thermo_system() -> ThermoSystem:
+    """Get the global thermodynamic system instance."""
+    global _thermo_system
+    if _thermo_system is None:
+        _thermo_system = ThermoSystem()
+    return _thermo_system
+
+def _set_obigt_data(thermo_sys: ThermoSystem, obigt_df: pd.DataFrame) -> None:
+    """
+    Set OBIGT data with proper index normalization.
+
+    This helper function ensures that when OBIGT is replaced, the DataFrame
+    index is properly set to use 1-based indexing (matching R conventions).
+
+    Parameters
+    ----------
+    thermo_sys : ThermoSystem
+        The thermodynamic system object
+    obigt_df : pd.DataFrame
+        The new OBIGT DataFrame to set
+    """
+    # Make a copy to avoid modifying the original
+    new_obigt = obigt_df.copy()
+
+    # Ensure the index starts at 1 (R convention)
+    # If the DataFrame has a default 0-based index, shift it to 1-based
+    if new_obigt.index[0] == 0:
+        new_obigt.index = new_obigt.index + 1
+
+    # Set the OBIGT data
+    thermo_sys.obigt = new_obigt
+
+    # Try to load refs data if available
+    # This matches R behavior where OBIGT() loads both OBIGT and refs
+    try:
+        refs_df = thermo_sys._data_loader.load_refs()
+        thermo_sys.refs = refs_df
+    except Exception:
+        # If refs can't be loaded, just leave it as is
+        pass
+
+
+def thermo(*args, messages=True, **kwargs):
+    """
+    Access or modify the thermodynamic system data object.
+
+    This function provides a convenient interface to get or set parts of the
+    thermodynamic system, similar to R's par() function for graphics parameters.
+
+    Parameters
+    ----------
+    *args : str or list of str
+        Names of attributes to retrieve (e.g., "element", "opt$ideal.H")
+        For nested access, use "$" notation (e.g., "opt$E.units")
+        Special values:
+        - "WORM": Load the WORM thermodynamic database (Python-exclusive feature)
+    messages : bool, default True
+        Whether to print informational messages during operations
+    **kwargs : any
+        Named arguments to set attributes (e.g., element=new_df, opt={'E.units': 'cal'})
+        For nested attributes, use "$" in the name (e.g., **{"opt$ideal.H": False})
+
+    Returns
+    -------
+    various
+        - If no arguments: returns the ThermoSystem object
+        - If single unnamed argument: returns the requested value
+        - If multiple unnamed arguments: returns list of requested values
+        - If named arguments: returns original values before modification
+
+    Examples
+    --------
+    >>> import pychnosz
+    >>> # Get the entire thermo object
+    >>> ts = pychnosz.thermo()
+
+    >>> # Get a specific attribute
+    >>> elem = pychnosz.thermo("element")
+
+    >>> # Get nested attribute
+    >>> e_units = pychnosz.thermo("opt$E.units")
+
+    >>> # Get multiple attributes
+    >>> elem, buf = pychnosz.thermo("element", "buffer")
+
+    >>> # Set an attribute
+    >>> old_elem = pychnosz.thermo(element=new_element_df)
+
+    >>> # Set nested attribute
+    >>> old_units = pychnosz.thermo(**{"opt$ideal.H": False})
+
+    >>> # Load WORM database (Python-exclusive feature)
+    >>> pychnosz.thermo("WORM")
+
+    >>> # Suppress messages
+    >>> pychnosz.thermo("WORM", messages=False)
+
+    Notes
+    -----
+    This function mimics the behavior of R CHNOSZ thermo() function,
+    providing flexible access to the thermodynamic data object.
+
+    The "WORM" special argument is a Python-exclusive feature that loads
+    the Water-Organic-Rock-Microbe thermodynamic database from the
+    WORM-db GitHub repository.
+    """
+    # Get the global thermo system
+    thermo_sys = get_thermo_system()
+
+    # If no arguments, return the entire object
+    if len(args) == 0 and len(kwargs) == 0:
+        return thermo_sys
+
+    # Handle character vectors passed as args (like R's c("basis", "species"))
+    # If all args are strings or lists of strings, flatten them
+    flat_args = []
+    for arg in args:
+        if isinstance(arg, (list, tuple)) and all(isinstance(x, str) for x in arg):
+            flat_args.extend(arg)
+        else:
+            flat_args.append(arg)
+    args = flat_args
+
+    # Prepare return values list
+    return_values = []
+
+    # Ensure system is initialized if needed (before accessing any properties)
+    # This prevents auto-initialization from using hardcoded messages=True
+    if not thermo_sys.is_initialized() and len(args) > 0:
+        thermo_sys.reset(messages=messages)
+
+    # Process unnamed arguments (getters)
+    for arg in args:
+        if not isinstance(arg, str):
+            raise TypeError(f"Unnamed arguments must be strings, got {type(arg)}")
+
+        # Special handling for "WORM" - load WORM database
+        if arg.upper() == "WORM":
+            from ..data.worm import load_WORM
+            success = load_WORM(keep_default=False, messages=messages)
+            return_values.append(success)
+            continue
+
+        # Parse the argument to get slots (handle nested access with $)
+        slots = arg.split('$')
+
+        # Get the value from thermo_sys
+        value = thermo_sys
+        for slot in slots:
+            # Handle OBIGT case-insensitively (R uses uppercase, Python uses lowercase)
+            slot_lower = slot.lower()
+            if hasattr(value, slot_lower):
+                value = getattr(value, slot_lower)
+            elif hasattr(value, slot):
+                value = getattr(value, slot)
+            elif isinstance(value, dict) and slot in value:
+                value = value[slot]
+            else:
+                raise AttributeError(f"Attribute '{arg}' not found in thermo object")
+
+        return_values.append(value)
+
+    # Process named arguments (setters)
+    setter_returns = {}
+
+    # Ensure system is initialized if needed (before setting any properties)
+    if not thermo_sys.is_initialized() and len(kwargs) > 0:
+        thermo_sys.reset(messages=messages)
+
+    for key, new_value in kwargs.items():
+        # Parse the key to get slots
+        slots = key.split('$')
+
+        # Get the original value before modification
+        orig_value = thermo_sys
+        for slot in slots:
+            # Handle case-insensitive attribute access (for OBIGT, etc.)
+            slot_lower = slot.lower()
+            if hasattr(orig_value, slot_lower):
+                orig_value = getattr(orig_value, slot_lower)
+            elif hasattr(orig_value, slot):
+                orig_value = getattr(orig_value, slot)
+            elif isinstance(orig_value, dict) and slot in orig_value:
+                orig_value = orig_value[slot]
+            else:
+                raise AttributeError(f"Attribute '{key}' not found in thermo object")
+
+        setter_returns[key] = orig_value
+
+        # Set the new value
+        if len(slots) == 1:
+            # Direct attribute
+            # Special handling for OBIGT - normalize index and handle refs
+            if slots[0].upper() == 'OBIGT':
+                # Handle OBIGT replacement with proper index normalization
+                _set_obigt_data(thermo_sys, new_value)
+            else:
+                # Use lowercase version if it exists (Python convention)
+                slot_lower = slots[0].lower()
+                if hasattr(thermo_sys, slot_lower):
+                    setattr(thermo_sys, slot_lower, new_value)
+                else:
+                    setattr(thermo_sys, slots[0], new_value)
+        elif len(slots) == 2:
+            # Nested attribute (e.g., opt$ideal.H)
+            parent = getattr(thermo_sys, slots[0])
+            if isinstance(parent, dict):
+                parent[slots[1]] = new_value
+            else:
+                setattr(parent, slots[1], new_value)
+        else:
+            # Deeper nesting (if needed)
+            current = thermo_sys
+            for i, slot in enumerate(slots[:-1]):
+                if hasattr(current, slot):
+                    current = getattr(current, slot)
+                elif isinstance(current, dict) and slot in current:
+                    current = current[slot]
+
+            # Set the final value
+            final_slot = slots[-1]
+            if isinstance(current, dict):
+                current[final_slot] = new_value
+            else:
+                setattr(current, final_slot, new_value)
+
+    # Determine return value based on R's behavior
+    if len(kwargs) > 0:
+        # If we had setters, return the original values as a named dict
+        # In R, setters always return a named list
+        if len(args) == 0:
+            # Only setters - return dict (named list in R)
+            return setter_returns
+        else:
+            # Mix of getters and setters - return all original values
+            combined = {}
+            for i, arg in enumerate(args):
+                combined[arg] = return_values[i]
+            combined.update(setter_returns)
+            return combined
+    else:
+        # Only getters
+        # Single unnamed argument returns the value directly
+        if len(return_values) == 1:
+            return return_values[0]
+        return return_values