Feature/add perform intration step option

cadet/cadet.py

@@ -619,3 +619,38 @@ def __setstate__(self, state):
         # Restore the state and cast to addict.Dict() to add __frozen attributes
         state = Dict(state)
         self.__dict__.update(state)
+
+    def initialize_simulation(self) -> ReturnInformation:
+        """
+        Initialize a CADET simulation without running it.
+
+        Returns
+        -------
+        ReturnInformation
+            Information about the initialization result.
+        """
+
+        return_information = self.cadet_runner.initialize_simulation(self)
+
+        return return_information
+
+    def perform_simulation_step(self, t_end: float) -> tuple[ReturnInformation, float]:
+        """
+        Perform a single simulation step until time t_end.
+
+        Parameters
+        ----------
+        t_end : float
+            Target end time for this simulation step.
+
+        Returns
+        -------
+        tuple[ReturnInformation, float]
+            - ReturnInformation: Information about the step result
+            - float: Actually reached time (may differ from t_end)
+        """
+        return self.cadet_runner.perform_simulation_step(t_end)
+
+    def end_simulation(self) -> ReturnInformation:
+
+        return self.cadet_runner.end_simulation()

cadet/cadet_dll.py

@@ -18,6 +18,7 @@
 point_bool = ctypes.POINTER(ctypes.c_bool)
 point_int = ctypes.POINTER(ctypes.c_int)
 point_double = ctypes.POINTER(ctypes.c_double)
+double = ctypes.c_double
 
 # Values of cdtResult
 c_cadet_result = ctypes.c_int
@@ -106,6 +107,11 @@ class CADET_API_V1_SIGNATURES:
     signatures_1_1_0a1 = {}
     signatures_1_1_0a1['timeout'] = ('return', 'drv', 'timeout')
 
+    signatures_1_1_0a2 = {}
+    signatures_1_1_0a2['initializeSimulation'] = ('return', 'drv', 'parameterProvider')
+    signatures_1_1_0a2['performSimulationStep'] = ('return', 'drv', 'tEnd','tReached')
+    signatures_1_1_0a2['endSimulation'] = ('return', 'drv')
+
     # Mappings for common ctypes parameters
     lookup_prototype = {
         None: None,
@@ -136,6 +142,8 @@ class CADET_API_V1_SIGNATURES:
         'keepParticleSingletonDimension': point_bool,
         'timeSim': point_double,
         'timeout': point_double,
+        'tEnd': double,
+        'tReached': point_double
     }
 
     lookup_output_argument_type = {
@@ -169,6 +177,12 @@ class CADET_API_V1_SIGNATURES:
 _sigs_1_1_0a1.update(CADET_API_V1_SIGNATURES.signatures_1_1_0a1)
 _VERSION_SIGNATURES[Version("1.1.0a1")] = _sigs_1_1_0a1
 
+_sigs_1_1_0a2 = dict(CADET_API_V1_SIGNATURES.signatures_1_0_0)
+_sigs_1_1_0a2.update(CADET_API_V1_SIGNATURES.signatures_1_1_0a1)
+_sigs_1_1_0a2.update(CADET_API_V1_SIGNATURES.signatures_1_1_0a2)
+_VERSION_SIGNATURES[Version("1.1.0a2")] = _sigs_1_1_0a2
+
+
 def _get_api_signatures(api: Any) -> dict[str, tuple[str, ...]]:
     return _VERSION_SIGNATURES[api._version]
 
@@ -200,6 +214,12 @@ class CADETAPI_V1_1_0a1(ctypes.Structure):
     _version = Version("1.1.0a1")
     _fields_ = _setup_api(_version)
 
+
+class CADETAPI_V1_1_0a2(ctypes.Structure):
+    """Mimic cdtAPIv1.1.0a.2 struct of CADET C-API in ctypes."""
+    _version = Version("1.1.0a2")
+    _fields_ = _setup_api(_version)
+
 
 class SimulationResult:
     """
@@ -1722,8 +1742,14 @@ def _initialize_dll(self):
                 "This version of CADET-Python does not support CADET-CAPI version "
                 f"({self._cadet_capi_version})."
             )
+        elif self._cadet_capi_version >= Version("1.1.0a2"):
+            cdtGetAPIv1_1_0a2 = self._lib.cdtGetAPIv1_1_0a2
+            cdtGetAPIv1_1_0a2.argtypes = [ctypes.POINTER(CADETAPI_V1_1_0a2)]
+            cdtGetAPIv1_1_0a2.restype = c_cadet_result
+            self._api = CADETAPI_V1_1_0a2()
+            cdtGetAPIv1_1_0a2(ctypes.byref(self._api))
 
-        elif self._cadet_capi_version >= Version("1.1.0a1"):
+        elif self._cadet_capi_version == Version("1.1.0a1"):
             cdtGetAPIv1_1_0a1 = self._lib.cdtGetAPIv1_1_0a1
             cdtGetAPIv1_1_0a1.argtypes = [ctypes.POINTER(CADETAPI_V1_1_0a1)]
             cdtGetAPIv1_1_0a1.restype = c_cadet_result
@@ -2227,3 +2253,102 @@ def cadet_commit_hash(self) -> str:
     @property
     def cadet_path(self) -> os.PathLike:
         return self._cadet_path
+
+    def initialize_simulation(self, sim: "Cadet") -> ReturnInformation:
+
+        """
+        Initialize a CADET simulation without running it.
+
+        Parameters
+        ----------
+        simulation : Cadet
+            Simulation object containing input data.
+
+        Returns
+        -------
+        ReturnInformation
+            Information about the initialization result.
+        """
+
+        if self._cadet_capi_version < Version("1.1.0a2"):
+            raise RuntimeError(
+                f"Used Cadet-Core C API Version: ({self._cadet_capi_version})"
+                "To use initialize_simulation Cadet-Core needs to support at least Version 1.1.0a2"
+            )
+
+        pp = cadet_dll_parameterprovider.PARAMETERPROVIDER(sim)
+
+        log_buffer = self.setup_log_buffer()
+
+        returncode = self._api.initializeSimulation(self._driver, ctypes.byref(pp))
+
+        if returncode != 0:
+            log = ""
+            error_message = log_buffer.getvalue()
+        else:
+            log = log_buffer.getvalue()
+            error_message = ""
+
+
+        return_info = ReturnInformation(
+            return_code=returncode,
+            error_message=error_message,
+            log=log
+        )
+
+        return return_info
+
+    def perform_simulation_step(self, t_end:float) -> tuple[ReturnInformation,float]:
+        """
+        Perform a single simulation step until time t_end.
+
+        Parameters
+        ----------
+        t_end : float
+            Target end time for this simulation step.
+
+        Returns
+        -------
+        tuple[ReturnInformation, float]
+            - ReturnInformation: Information about the step result
+            - float: Actually reached time (may differ from t_end)
+        """
+        if self._cadet_capi_version < Version("1.1.0a2"):
+            raise RuntimeError(
+                f"Used Cadet-Core C API Version: ({self._cadet_capi_version})"
+                "To use perform_simulation_step Cadet-Core needs to support at least Version 1.1.0a2"
+            )
+
+        log_buffer = self.setup_log_buffer()
+
+        t_reached = ctypes.c_double(0.0)
+
+        returncode = self._api.performSimulationStep( self._driver, ctypes.c_double(t_end), ctypes.byref(t_reached))
+
+        if returncode != 0:
+            log = ""
+            error_message = log_buffer.getvalue()
+        else:
+            log = log_buffer.getvalue()
+            error_message = ""
+
+        self.res = SimulationResult(self._api, self._driver)
+
+        return_info = ReturnInformation(
+            return_code=returncode,
+            error_message=error_message,
+            log=log
+        )
+
+        return return_info, t_reached.value
+
+    def end_simulation(self) -> ReturnInformation:
+        if self._cadet_capi_version < Version("1.1.0a2"):
+            raise RuntimeError(
+                f"Used Cadet-Core C API Version: ({self._cadet_capi_version})"
+                "To use end_simulation Cadet-Core needs to support at least Version 1.1.0a2"
+            )
+
+        returncode = self._api.endSimulation(self._driver)
+
+        return returncode