RascalSoftware · DrPaulSharp · Aug 7, 2025 · Aug 5, 2025 · Aug 6, 2025 · Aug 7, 2025
diff --git a/cpp/RAT b/cpp/RAT
diff --git a/cpp/includes/defines.h b/cpp/includes/defines.h
@@ -588,8 +588,6 @@ parallel : str
     How the calculation should be parallelised (This uses the Parallel Computing Toolbox). Can be 'single', 'contrasts' or 'points'.
 procedure : str
     Which procedure RAT should execute. Can be 'calculate', 'simplex', 'de', 'ns', or 'dream'.
-calcSldDuringFit : bool
-    Whether SLD will be calculated during fit (for live plotting etc.)
 numSimulationPoints : int
     The number of points used for a reflectivity simulation where no data is present.
 resampleMinAngle : float
@@ -644,6 +642,8 @@ boundHandling : str
     [DREAM] How steps past the space boundaries should be handled. Can be 'off', 'reflect', 'bound', or 'fold'.
 adaptPCR : bool
     [DREAM] Whether the crossover probability for differential evolution should be adapted during the run.
+calcSLD : bool
+    Whether SLD will be calculated (for live plotting etc.)
 )";
 
 struct Control {
@@ -664,7 +664,6 @@ struct Control {
     real_T nMCMC {};
     real_T propScale {};
     real_T nsTolerance {};
-    boolean_T calcSldDuringFit {};
     real_T numSimulationPoints {};
     real_T resampleMinAngle {};
     real_T resampleNPoints {};
@@ -676,6 +675,7 @@ struct Control {
     real_T pUnitGamma {};
     std::string boundHandling {};
     boolean_T adaptPCR;
+    boolean_T calcSLD {};
     std::string IPCFilePath {};
 };
 

diff --git a/cpp/rat.cpp b/cpp/rat.cpp
@@ -317,7 +317,6 @@ RAT::Controls createControlsStruct(const Control& control)
     control_struct.nMCMC = control.nMCMC;
     control_struct.propScale = control.propScale;
     control_struct.nsTolerance = control.nsTolerance;
-    control_struct.calcSldDuringFit = control.calcSldDuringFit;
     control_struct.numSimulationPoints = control.numSimulationPoints;
     control_struct.updateFreq = control.updateFreq;
     control_struct.updatePlotFreq = control.updatePlotFreq;
@@ -333,6 +332,7 @@ RAT::Controls createControlsStruct(const Control& control)
     control_struct.resampleNPoints = control.resampleNPoints;
     stringToRatBoundedArray(control.boundHandling, control_struct.boundHandling.data, control_struct.boundHandling.size);
     control_struct.adaptPCR = control.adaptPCR;
+    control_struct.calcSLD = false;
     stringToRatBoundedArray(control.IPCFilePath, control_struct.IPCFilePath.data, control_struct.IPCFilePath.size);
 
     return control_struct;
@@ -910,7 +910,6 @@ PYBIND11_MODULE(rat_core, m) {
         .def_readwrite("nMCMC", &Control::nMCMC)
         .def_readwrite("propScale", &Control::propScale)
         .def_readwrite("nsTolerance", &Control::nsTolerance)
-        .def_readwrite("calcSldDuringFit", &Control::calcSldDuringFit)
         .def_readwrite("numSimulationPoints", &Control::numSimulationPoints)
         .def_readwrite("resampleMinAngle", &Control::resampleMinAngle)
         .def_readwrite("resampleNPoints", &Control::resampleNPoints)
@@ -922,16 +921,17 @@ PYBIND11_MODULE(rat_core, m) {
         .def_readwrite("pUnitGamma", &Control::pUnitGamma)
         .def_readwrite("boundHandling", &Control::boundHandling)
         .def_readwrite("adaptPCR", &Control::adaptPCR)
+        .def_readwrite("calcSLD", &Control::calcSLD)
         .def_readwrite("IPCFilePath", &Control::IPCFilePath)
         .def(py::pickle(
             [](const Control &ctrl) { // __getstate__
                 /* Return a tuple that fully encodes the state of the object */
                 return py::make_tuple(ctrl.parallel, ctrl.procedure, ctrl.display, ctrl.xTolerance, ctrl.funcTolerance, 
                                       ctrl.maxFuncEvals, ctrl.maxIterations, ctrl.populationSize, ctrl.fWeight, ctrl.crossoverProbability, 
                                       ctrl.targetValue, ctrl.numGenerations, ctrl.strategy, ctrl.nLive, ctrl.nMCMC, ctrl.propScale, 
-                                      ctrl.nsTolerance, ctrl.calcSldDuringFit, ctrl.numSimulationPoints, ctrl.resampleMinAngle, ctrl.resampleNPoints,
-                                      ctrl.updateFreq, ctrl.updatePlotFreq, ctrl.nSamples, ctrl.nChains, ctrl.jumpProbability, ctrl.pUnitGamma, 
-                                      ctrl.boundHandling, ctrl.adaptPCR, ctrl.IPCFilePath);
+                                      ctrl.nsTolerance, ctrl.numSimulationPoints, ctrl.resampleMinAngle, ctrl.resampleNPoints,
+                                      ctrl.updateFreq, ctrl.updatePlotFreq, ctrl.nSamples, ctrl.nChains, ctrl.jumpProbability,
+                                      ctrl.pUnitGamma, ctrl.boundHandling, ctrl.adaptPCR, ctrl.calcSLD, ctrl.IPCFilePath);
             },
             [](py::tuple t) { // __setstate__
                 if (t.size() != 30)
@@ -957,18 +957,18 @@ PYBIND11_MODULE(rat_core, m) {
                 ctrl.nMCMC = t[14].cast<real_T>();
                 ctrl.propScale = t[15].cast<real_T>();
                 ctrl.nsTolerance = t[16].cast<real_T>();
-                ctrl.calcSldDuringFit = t[17].cast<boolean_T>();
-                ctrl.numSimulationPoints = t[18].cast<real_T>();
-                ctrl.resampleMinAngle = t[19].cast<real_T>();
-                ctrl.resampleNPoints = t[20].cast<real_T>();
-                ctrl.updateFreq = t[21].cast<real_T>();
-                ctrl.updatePlotFreq = t[22].cast<real_T>();
-                ctrl.nSamples = t[23].cast<real_T>();
-                ctrl.nChains = t[24].cast<real_T>();
-                ctrl.jumpProbability = t[25].cast<real_T>();
-                ctrl.pUnitGamma = t[26].cast<real_T>();
-                ctrl.boundHandling = t[27].cast<std::string>();
-                ctrl.adaptPCR = t[28].cast<boolean_T>();
+                ctrl.numSimulationPoints = t[17].cast<real_T>();
+                ctrl.resampleMinAngle = t[18].cast<real_T>();
+                ctrl.resampleNPoints = t[19].cast<real_T>();
+                ctrl.updateFreq = t[20].cast<real_T>();
+                ctrl.updatePlotFreq = t[21].cast<real_T>();
+                ctrl.nSamples = t[22].cast<real_T>();
+                ctrl.nChains = t[23].cast<real_T>();
+                ctrl.jumpProbability = t[24].cast<real_T>();
+                ctrl.pUnitGamma = t[25].cast<real_T>();
+                ctrl.boundHandling = t[26].cast<std::string>();
+                ctrl.adaptPCR = t[27].cast<boolean_T>();
+                ctrl.calcSLD = t[28].cast<boolean_T>();
                 ctrl.IPCFilePath = t[29].cast<std::string>();
 
                 return ctrl;

diff --git a/ratapi/controls.py b/ratapi/controls.py
@@ -23,7 +23,6 @@
 common_fields = [
     "procedure",
     "parallel",
-    "calcSldDuringFit",
     "numSimulationPoints",
     "resampleMinAngle",
     "resampleNPoints",
@@ -58,9 +57,6 @@ class Controls(BaseModel, validate_assignment=True, extra="forbid", use_attribut
     parallel: Parallel = Parallel.Single
     """How the calculation should be parallelised. Can be 'single', 'contrasts' or 'points'."""
 
-    calcSldDuringFit: bool = False
-    """Whether SLD will be calculated during fit (for live plotting etc.)"""
-
     numSimulationPoints: int = Field(500, ge=2)
     """The number of points used for reflectivity simulations where no data is supplied."""
 

diff --git a/ratapi/examples/bayes_benchmark/bayes_benchmark.py b/ratapi/examples/bayes_benchmark/bayes_benchmark.py
@@ -250,7 +250,7 @@ def bayes_benchmark_3d(grid_size: int) -> (RAT.outputs.BayesResults, Calculation
     scale_param = problem.scalefactors[0]
     scalefactor = np.linspace(scale_param.min, scale_param.max, grid_size)
 
-    controls = RAT.Controls(procedure="calculate", calcSldDuringFit=True, display="off")
+    controls = RAT.Controls(procedure="calculate", display="off")
 
     def calculate_posterior(roughness_index: int, background_index: int, scalefactor_index: int) -> float:
         """Calculate the posterior for an item in the roughness, background, and scalefactor vectors.

diff --git a/ratapi/examples/languages/run_custom_file_languages.py b/ratapi/examples/languages/run_custom_file_languages.py
@@ -11,7 +11,6 @@
 
 project = setup_problem.make_example_problem()
 controls = RAT.Controls()
-controls.calcSldDuringFit = True
 
 # Python
 start = time.time()

diff --git a/ratapi/inputs.py b/ratapi/inputs.py
@@ -552,7 +552,6 @@ def make_controls(input_controls: ratapi.Controls) -> Control:
 
     controls.procedure = input_controls.procedure
     controls.parallel = input_controls.parallel
-    controls.calcSldDuringFit = input_controls.calcSldDuringFit
     controls.numSimulationPoints = input_controls.numSimulationPoints
     controls.resampleMinAngle = input_controls.resampleMinAngle
     controls.resampleNPoints = input_controls.resampleNPoints
@@ -583,8 +582,6 @@ def make_controls(input_controls: ratapi.Controls) -> Control:
     controls.pUnitGamma = input_controls.pUnitGamma
     controls.boundHandling = input_controls.boundHandling
     controls.adaptPCR = input_controls.adaptPCR
-    # IPC
-    controls.IPCFilePath = ""
 
     controls.IPCFilePath = input_controls._IPCFilePath
 

diff --git a/ratapi/utils/enums.py b/ratapi/utils/enums.py
@@ -73,22 +73,22 @@ class Strategies(RATEnum):
     """The base vector is random."""
 
     LocalToBest = "local to best"
-    """The base vector is a combination of one randomly-selected local solution 
+    """The base vector is a combination of one randomly-selected local solution
     and the best solution of the previous iteration."""
 
     BestWithJitter = "best jitter"
     """The base vector is the best solution of the previous iteration, with a small random perturbation applied."""
 
     RandomWithPerVectorDither = "vector dither"
-    """The base vector is random, with a random scaling factor applied to each mutant. 
+    """The base vector is random, with a random scaling factor applied to each mutant.
     This scaling factor is different for each mutant."""
 
     RandomWithPerGenerationDither = "generation dither"
-    """The base vector is random, with a random scaling factor applied to each mutant. 
+    """The base vector is random, with a random scaling factor applied to each mutant.
     This scaling factor is the same for every mutant, and randomised every generation."""
 
     RandomEitherOrAlgorithm = "either or"
-    """The base vector is randomly chosen from either a pure random mutation, 
+    """The base vector is randomly chosen from either a pure random mutation,
     or a pure recombination of parent parameter values."""
 
     @classmethod

diff --git a/setup.py b/setup.py
@@ -61,8 +61,8 @@ class BuildExt(build_ext):
     """A custom build extension for adding compiler-specific options."""
 
     c_opts = {
-        "msvc": ["/EHsc"],
-        "unix": ["-fopenmp", "-std=c++11"],
+        "msvc": ["/O2", "/EHsc"],
+        "unix": ["-O2", "-fopenmp", "-std=c++11"],
     }
     l_opts = {
         "msvc": [],
@@ -71,7 +71,7 @@ class BuildExt(build_ext):
 
     if sys.platform == "darwin":
         darwin_opts = ["-stdlib=libc++", "-mmacosx-version-min=10.9"]
-        c_opts["unix"] = [*darwin_opts, "-fopenmp"]
+        c_opts["unix"] = [*darwin_opts, "-fopenmp", "-O2"]
         l_opts["unix"] = [*darwin_opts, "-lomp"]
 
     def build_extensions(self):

diff --git a/tests/test_controls.py b/tests/test_controls.py
@@ -60,7 +60,6 @@ def table_str(self):
             "+---------------------+-----------+\n"
             "|      procedure      | calculate |\n"
             "|       parallel      |   single  |\n"
-            "|   calcSldDuringFit  |   False   |\n"
             "| numSimulationPoints |    500    |\n"
             "|   resampleMinAngle  |    0.9    |\n"
             "|   resampleNPoints   |     50    |\n"
@@ -74,7 +73,6 @@ def table_str(self):
         "control_property, value",
         [
             ("parallel", Parallel.Single),
-            ("calcSldDuringFit", False),
             ("numSimulationPoints", 500),
             ("resampleMinAngle", 0.9),
             ("resampleNPoints", 50),
@@ -90,7 +88,6 @@ def test_calculate_property_values(self, control_property: str, value: Any) -> N
         "control_property, value",
         [
             ("parallel", Parallel.Points),
-            ("calcSldDuringFit", True),
             ("numSimulationPoints", 10),
             ("resampleMinAngle", 0.2),
             ("resampleNPoints", 1),
@@ -186,14 +183,6 @@ def test_calculate_parallel_validation(self, value: Any) -> None:
         with pytest.raises(pydantic.ValidationError, match="Input should be 'single', 'points' or 'contrasts'"):
             self.calculate.parallel = value
 
-    @pytest.mark.parametrize("value", [5.0, 12])
-    def test_calculate_calcSldDuringFit_validation(self, value: Union[int, float]) -> None:
-        """Tests the calcSldDuringFit setter validation in Calculate class."""
-        with pytest.raises(
-            pydantic.ValidationError, match="Input should be a valid boolean, unable to interpret input"
-        ):
-            self.calculate.calcSldDuringFit = value
-
     @pytest.mark.parametrize("value", ["test", "iterate", True, 1, 3.0])
     def test_calculate_display_validation(self, value: Any) -> None:
         """Tests the display setter validation in Calculate class."""
@@ -220,7 +209,6 @@ def table_str(self):
             "+---------------------+---------+\n"
             "|      procedure      | simplex |\n"
             "|       parallel      |  single |\n"
-            "|   calcSldDuringFit  |  False  |\n"
             "| numSimulationPoints |   500   |\n"
             "|   resampleMinAngle  |   0.9   |\n"
             "|   resampleNPoints   |    50   |\n"
@@ -240,7 +228,6 @@ def table_str(self):
         "control_property, value",
         [
             ("parallel", Parallel.Single),
-            ("calcSldDuringFit", False),
             ("numSimulationPoints", 500),
             ("resampleMinAngle", 0.9),
             ("resampleNPoints", 50),
@@ -262,7 +249,6 @@ def test_simplex_property_values(self, control_property: str, value: Any) -> Non
         "control_property, value",
         [
             ("parallel", Parallel.Points),
-            ("calcSldDuringFit", True),
             ("numSimulationPoints", 10),
             ("resampleMinAngle", 0.2),
             ("resampleNPoints", 1),
@@ -380,7 +366,6 @@ def table_str(self):
             "+----------------------+---------------+\n"
             "|      procedure       |       de      |\n"
             "|       parallel       |     single    |\n"
-            "|   calcSldDuringFit   |     False     |\n"
             "| numSimulationPoints  |      500      |\n"
             "|   resampleMinAngle   |      0.9      |\n"
             "|   resampleNPoints    |       50      |\n"
@@ -402,7 +387,6 @@ def table_str(self):
         "control_property, value",
         [
             ("parallel", Parallel.Single),
-            ("calcSldDuringFit", False),
             ("numSimulationPoints", 500),
             ("resampleMinAngle", 0.9),
             ("resampleNPoints", 50),
@@ -424,7 +408,6 @@ def test_de_property_values(self, control_property: str, value: Any) -> None:
         "control_property, value",
         [
             ("parallel", Parallel.Points),
-            ("calcSldDuringFit", True),
             ("numSimulationPoints", 10),
             ("resampleMinAngle", 0.2),
             ("resampleNPoints", 1),
@@ -556,7 +539,6 @@ def table_str(self):
             "+---------------------+--------+\n"
             "|      procedure      |   ns   |\n"
             "|       parallel      | single |\n"
-            "|   calcSldDuringFit  | False  |\n"
             "| numSimulationPoints |  500   |\n"
             "|   resampleMinAngle  |  0.9   |\n"
             "|   resampleNPoints   |   50   |\n"
@@ -574,7 +556,6 @@ def table_str(self):
         "control_property, value",
         [
             ("parallel", Parallel.Single),
-            ("calcSldDuringFit", False),
             ("numSimulationPoints", 500),
             ("resampleMinAngle", 0.9),
             ("resampleNPoints", 50),
@@ -594,7 +575,6 @@ def test_ns_property_values(self, control_property: str, value: Any) -> None:
         "control_property, value",
         [
             ("parallel", Parallel.Points),
-            ("calcSldDuringFit", True),
             ("numSimulationPoints", 10),
             ("resampleMinAngle", 0.2),
             ("resampleNPoints", 1),
@@ -725,7 +705,6 @@ def table_str(self):
             "+---------------------+---------+\n"
             "|      procedure      |  dream  |\n"
             "|       parallel      |  single |\n"
-            "|   calcSldDuringFit  |  False  |\n"
             "| numSimulationPoints |   500   |\n"
             "|   resampleMinAngle  |   0.9   |\n"
             "|   resampleNPoints   |    50   |\n"
@@ -745,7 +724,6 @@ def table_str(self):
         "control_property, value",
         [
             ("parallel", Parallel.Single),
-            ("calcSldDuringFit", False),
             ("numSimulationPoints", 500),
             ("resampleMinAngle", 0.9),
             ("resampleNPoints", 50),
@@ -767,7 +745,6 @@ def test_dream_property_values(self, control_property: str, value: Any) -> None:
         "control_property, value",
         [
             ("parallel", Parallel.Points),
-            ("calcSldDuringFit", True),
             ("numSimulationPoints", 10),
             ("resampleMinAngle", 0.2),
             ("resampleNPoints", 1),

diff --git a/tests/test_inputs.py b/tests/test_inputs.py
@@ -359,7 +359,6 @@ def standard_layers_controls():
     controls = Control()
     controls.procedure = Procedures.Calculate
     controls.parallel = Parallel.Single
-    controls.calcSldDuringFit = False
     controls.numSimulationPoints = 500
     controls.resampleMinAngle = 0.9
     controls.resampleNPoints = 50
@@ -398,7 +397,6 @@ def custom_xy_controls():
     controls = Control()
     controls.procedure = Procedures.Calculate
     controls.parallel = Parallel.Single
-    controls.calcSldDuringFit = False
     controls.numSimulationPoints = 500
     controls.resampleMinAngle = 0.9
     controls.resampleNPoints = 50.0
@@ -757,7 +755,6 @@ def check_controls_equal(actual_controls, expected_controls) -> None:
     controls_fields = [
         "procedure",
         "parallel",
-        "calcSldDuringFit",
         "numSimulationPoints",
         "resampleMinAngle",
         "resampleNPoints",
+1 −1		DREAM.cpp
+ −		RATMain.a
+14 −21		RATMain.cpp
+1 −1		RATMain_types.h
+16 −17		coreLayersCalculation.cpp
+23 −26		deopt.cpp
+7 −7		deopt.h
+5 −5		domainsReflectivity.cpp
+1 −1		drawMCMC.cpp
+25 −26		fMinSearch.cpp
+5 −6		fMinSearch.h
+1 −1		nestedSampler.cpp
+5 −5		normalReflectivity.cpp
+2 −2		processBayes.cpp
+1 −1		refPercentileConfidenceIntervals.cpp
+4 −4		reflectivityCalculation.cpp
+10 −11		runDE.cpp
+3 −3		runDE.h
+4 −5		runNestedSampler.cpp
+3 −4		runNestedSampler.h
+4 −4		runSimplex.cpp
+5 −5		simplexIntrafun.cpp
+4 −4		simplexIntrafun.h
+33 −33		strcmp.cpp
+2 −2		triggerEvent.cpp