From 2f6e06e624a14d55998927e2de4082cac2275c9e Mon Sep 17 00:00:00 2001
From: Norbert Grunwald <norbert.grunwald@ufz.de>
Date: Mon, 31 Mar 2025 09:49:50 +0200
Subject: [PATCH] components now created in pairs for a certain phase
---
ogstools/__init__.py | 2 +
ogstools/materiallib/__init__.py | 2 +
ogstools/materiallib/core/__init__.py | 2 +
ogstools/materiallib/core/component.py | 135 +++++++++++++++++-
ogstools/materiallib/core/components.py | 39 +++++
ogstools/materiallib/core/material_list.py | 83 +++++++++--
ogstools/materiallib/schema/process_schema.py | 14 +-
7 files changed, 258 insertions(+), 19 deletions(-)
create mode 100644 ogstools/materiallib/core/components.py
diff --git a/ogstools/__init__.py b/ogstools/__init__.py
index 10aba63f..e6594142 100644
--- a/ogstools/__init__.py
+++ b/ogstools/__init__.py
@@ -13,6 +13,7 @@ from ._find_ogs import cli, status
# from .materiallib import MaterialList, MaterialDB, MaterialLib, validate_medium
from .materiallib import (
Component,
+ Components,
MaterialDB,
# MaterialLib,
MaterialList,
@@ -46,6 +47,7 @@ __all__ = [
"Medium",
"Phase",
"Component",
+ "Components",
"Property",
"validate_medium",
]
diff --git a/ogstools/materiallib/__init__.py b/ogstools/materiallib/__init__.py
index 1ef54aa1..98c03be9 100644
--- a/ogstools/materiallib/__init__.py
+++ b/ogstools/materiallib/__init__.py
@@ -7,6 +7,7 @@
from .core import (
Component,
+ Components,
MaterialDB,
# MaterialLib,
MaterialList,
@@ -23,6 +24,7 @@ __all__ = [
"Medium",
"Phase",
"Component",
+ "Components",
"Property",
"validate_medium",
]
diff --git a/ogstools/materiallib/core/__init__.py b/ogstools/materiallib/core/__init__.py
index d83b3045..2ad04c50 100644
--- a/ogstools/materiallib/core/__init__.py
+++ b/ogstools/materiallib/core/__init__.py
@@ -8,6 +8,7 @@
from .component import Component
+from .components import Components
from .material import Material
from .material_db import MaterialDB
from .material_list import MaterialList
@@ -24,6 +25,7 @@ __all__ = [
"Medium",
"Phase",
"Component",
+ "Components",
"Property",
"MaterialLib",
]
diff --git a/ogstools/materiallib/core/component.py b/ogstools/materiallib/core/component.py
index c732be81..251a5bbb 100644
--- a/ogstools/materiallib/core/component.py
+++ b/ogstools/materiallib/core/component.py
@@ -1,10 +1,133 @@
-from typing import Any
+from ogstools.materiallib.schema.process_schema import PROCESS_SCHEMAS
+
+from .material import Material
+from .property import Property
class Component:
- def __init__(self, name: str, properties: list | None = None):
- self.name = name
- self.properties = properties or []
+ def __init__(
+ self,
+ material: Material,
+ phase_type: str,
+ role: str, # This materials role in the phase, e.g. 'solute' or 'solvent, etc.
+ process: str,
+ ):
+ self.material = material
+ self.phase_type = phase_type
+ self.role = role
+ self.name = material.name
+
+ self.schema = PROCESS_SCHEMAS.get(process)
+ if not self.schema:
+ msg = f"No process schema found for '{process}'."
+ raise ValueError(msg)
+
+ self.properties: list[Property] = self._get_filtered_properties()
+
+ def _get_filtered_properties(self) -> list[Property]:
+ """
+ This method filters the material properties based on the process schema
+ and the role (gas or liquid).
+ """
+ required_properties = set()
+
+ # Process schema check and filter required properties
+ if self.schema:
+ print(
+ f"Processing schema for phase type: {self.phase_type}"
+ ) # Debug: Phase being processed
+
+ # Iterate over the process schema to find the relevant properties
+ for key, value in self.schema.items():
+ print(
+ f"Checking key: {key}, value: {value}"
+ ) # Debug: Output the schema's current key and value
+
+ # Ensure 'value' is a dictionary and the phase matches the current phase type
+ if isinstance(value, dict) and key == self.phase_type:
+ # Debug output for components in the phase
+ if "Components" in value:
+ print(
+ f"Components found for {key}: {value['Components']}"
+ ) # Debug: Show components
+
+ # Now check the role within the components
+ if self.role in value["Components"]:
+ # Debug: Role found, print properties
+ print(
+ f"Properties for role '{self.role}': {value['Components'][self.role]}"
+ )
+
+ # Add the properties for the current role (gas or liquid)
+ required_properties.update(
+ value["Components"][self.role]
+ )
+ else:
+ print(
+ f"Role '{self.role}' not found in components for {key}"
+ ) # Debug: Role not found
+ else:
+ print(
+ f"No components found in schema for phase {key}"
+ ) # Debug: No components
+ else:
+ print(
+ f"Skipping phase {key} because it does not match {self.phase_type} or is not a dict"
+ ) # Debug: Phase mismatch
+
+ # Debug: Print the required properties
+ print(f"Required properties: {required_properties}")
+
+ # Now filter the material properties based on the schema
+ filtered_properties = [
+ prop
+ for prop in self.material.get_properties()
+ if prop.name in required_properties
+ ]
+
+ # Debug: Print filtered properties
+ print(f"Filtered properties: {filtered_properties}")
+
+ return filtered_properties
+
+ # def _get_filtered_properties(self) -> list[Property]:
+ # """
+ # This method filters the material properties based on the process schema
+ # and the role (gas or liquid).
+ # """
+ # required_properties = set()
+
+ # # Process schema check and filter required properties
+ # if self.schema:
+ # # Here we filter the properties that are specified in the process schema
+ # # for this phase and role
+ # for key, value in self.schema.items():
+ # # Make sure `value` is a dictionary and the role is in the components
+ # if (
+ # isinstance(value, dict)
+ # and key == self.phase_type
+ # and "Components" in value
+ # and self.role in value["Components"]
+ # ):
+ # # Add all properties for the role (gas or liquid)
+ # required_properties.update(value["Components"][self.role])
+ # print(value["Components"][self.role])
+ # print("##############################")
+
+ # # Now we filter the material properties based on the schema
+ # return [
+ # prop
+ # for prop in self.material.get_properties()
+ # if prop.name in required_properties
+ # ]
+
+ def __repr__(self) -> str:
+ # Sammle die Namen der Eigenschaften
+ property_names = [prop.name for prop in self.properties]
- def add_property(self, prop: Any) -> None:
- self.properties.append(prop)
+ # Gebe die Namen der Eigenschaften aus
+ return (
+ f"<Component '{self.name}' (Role: {self.role}, Phase: {self.phase_type}) with "
+ f"{len(self.properties)} properties:\n"
+ f" ├─ {'\n ├─ '.join(property_names)}>"
+ )
diff --git a/ogstools/materiallib/core/components.py b/ogstools/materiallib/core/components.py
new file mode 100644
index 00000000..ceb15fea
--- /dev/null
+++ b/ogstools/materiallib/core/components.py
@@ -0,0 +1,39 @@
+from .component import Component
+from .material import Material
+from .property import Property
+
+
+class Components:
+ def __init__(
+ self,
+ phase_type: str,
+ gas_component: Material,
+ liquid_component: Material,
+ process: str,
+ ):
+ self.phase_type = phase_type
+ self.gas_properties: list[Property] = gas_component.get_properties()
+ self.liquid_properties: list[Property] = (
+ liquid_component.get_properties()
+ )
+ self.process = process
+
+ self.gas_component = gas_component
+ self.liquid_component = liquid_component
+
+ self.gas_component_obj = self._create_component(self.gas_component, "A")
+ self.liquid_component_obj = self._create_component(
+ self.liquid_component, "W"
+ )
+
+ def _create_component(self, material: Material, role: str) -> Component:
+ return Component(material, self.phase_type, role, self.process)
+
+ def __repr__(self) -> str:
+ return (
+ f"<Components for phase '{self.phase_type}' with "
+ f"Gas Component: {self.gas_component_obj.name}, "
+ f"Liquid Component: {self.liquid_component_obj.name}.\n>"
+ f"{self.gas_component_obj.name}: {self.gas_component_obj},\n>"
+ f"{self.liquid_component_obj.name}: {self.liquid_component_obj},\n>"
+ )
diff --git a/ogstools/materiallib/core/material_list.py b/ogstools/materiallib/core/material_list.py
index 6c125590..e178b3df 100644
--- a/ogstools/materiallib/core/material_list.py
+++ b/ogstools/materiallib/core/material_list.py
@@ -1,4 +1,4 @@
-from typing import cast
+from typing import Any, cast
from ogstools.materiallib.schema.process_schema import PROCESS_SCHEMAS
@@ -40,7 +40,7 @@ class MaterialList:
[2] matID="1", name="bentonit", properties: ["Density", "Permeability", ...]
[3] matID="2", name="concrete", properties: ["Density", "Permeability", ...]
[4] matID="3", name="concrete", properties: ["Density", "Permeability", ...]
- [5] matID="4", name="water", properties: ["Density", "Viscosity", ...]
+ [5] matID="X", name="water", properties: ["Density", "Viscosity", ...]
"""
def __init__(
@@ -106,10 +106,65 @@ class MaterialList:
material = Material(name=mat_name, properties=filtered_props)
self.fluid_materials[phase_type] = material
+ # def get_required_property_names(self) -> set[str]:
+ # """
+ # Returns a set of all property names required by the current process schema.
+
+ # Prints a structured overview of the required properties, grouped by hierarchy level):
+ # - Medium-level properties
+ # - Phase-level properties
+ # - Component-level properties (if fluid)
+
+ # """
+ # if self.schema is None:
+ # raise ValueError("Process schema not set. Cannot determine required properties.")
+
+ # required = set()
+
+ # # Print an overview of the required property structure
+ # print("=== Required Property Structure ===")
+ # print("===-----------------------------===")
+
+ # # Medium-level properties
+ # medium_props = self.schema.get("properties", [])
+ # if medium_props:
+ # print("Medium-level properties:")
+ # for prop in medium_props:
+ # print(f" - {prop}")
+ # print()
+ # required.update(medium_props)
+
+ # # Phases and their properties
+ # for phase in self.schema.get("phases", []):
+ # phase_type = phase.get("type")
+
+ # # Phase-level
+ # phase_props = phase.get("properties", [])
+ # if phase_props:
+ # print(f"Phase-level properties for '{phase_type}':")
+ # for prop in phase_props:
+ # print(f" - {prop}")
+ # print()
+ # required.update(phase_props)
+
+ # # Component-level (if fluid)
+ # if phase_type in ["AqueousLiquid", "Gas"]:
+ # components = phase.get("components", {})
+ # for comp_name, comp_props in components.items():
+ # if comp_props:
+ # print(f"Component-level properties for '{comp_name}' in phase '{phase_type}':")
+ # for prop in comp_props:
+ # print(f" - {prop}")
+ # print()
+ # required.update(comp_props)
+ # print("===-----------------------------===")
+
+ # return required
+
def get_required_property_names(self) -> set[str]:
"""
Returns a set of all property names required by the current process schema.
- This includes medium, solid, phase and component properties.
+ This includes medium-level, phase-level, and component-level properties.
"""
if self.schema is None:
msg = (
@@ -117,16 +172,20 @@ class MaterialList:
)
raise ValueError(msg)
- required = set()
+ required = set[str]()
+ PHASES_WITH_COMPONENTS = {"AqueousLiquid", "Gas", "NonAqueousLiquid"}
+
+ # Medium-level
+ medium_properties = cast(list[str], self.schema.get("properties", []))
+ required.update(medium_properties)
- for key, value in self.schema.items():
- if key == "_fluids":
- fluid_defs = cast(dict[str, dict[str, list[str]]], value)
- for fluid_def in fluid_defs.values():
- required.update(fluid_def.get("phase_properties", []))
- required.update(fluid_def.get("component_properties", []))
- else:
- required.add(key)
+ # Phase-level and component-level
+ phases = cast(list[dict[str, Any]], self.schema.get("phases", []))
+ for phase in phases:
+ required.update(phase.get("properties", []))
+ if phase.get("type") in PHASES_WITH_COMPONENTS:
+ for component_props in phase.get("components", {}).values():
+ required.update(component_props)
return required
diff --git a/ogstools/materiallib/schema/process_schema.py b/ogstools/materiallib/schema/process_schema.py
index f71597f0..09e872e6 100644
--- a/ogstools/materiallib/schema/process_schema.py
+++ b/ogstools/materiallib/schema/process_schema.py
@@ -1,4 +1,16 @@
PROCESS_SCHEMAS = {
+ "SMALL_DEFORMATION": {
+ "phases": [{"type": "Solid", "properties": ["density"]}],
+ "properties": [],
+ },
+ "HEAT_CONDUCTION": {
+ "phases": [],
+ "properties": [
+ "thermal_conductivity",
+ "density",
+ "specific_heat_capacity",
+ ],
+ },
"TH2M_PT": {
"phases": [
{
@@ -54,7 +66,7 @@ PROCESS_SCHEMAS = {
"thermal_conductivity",
"bishops_effective_stress",
],
- }
+ },
}
--
GitLab