New matlab engine rework

Author: StephenNneji

.github/workflows/run_tests.yml

@@ -1,3 +1,4 @@
+
 name: Run Unit Tests
 
 on:

.gitignore

@@ -21,6 +21,7 @@ tmp/
 # Build
 _build
 docs/.buildinfo
+matlab.txt
 docs/*.inv
 *.rat.cpp
 *.so

MANIFEST.in

@@ -1,4 +1,4 @@
-include README.md
+include README.md matlab.txt
 recursive-include cpp *
 prune tests
 prune */__pycache__ 

RATapi/examples/domains/alloyDomains.m

@@ -0,0 +1,29 @@
+
+function [output,subRough] = alloyDomains(params,bulkIn,bulkOut,contrast,domain)
+
+% Simple custom model for testing incoherent summing...
+% Simple two layer of permalloy / gold, with up/down domains..
+
+% Split up the parameters....
+subRough = params(1);
+alloyThick = params(2);
+alloySLDup = params(3);
+alloySLDdn = params(4);
+alloyRough = params(5);
+goldThick = params(6);
+goldSLD = params(7);
+goldRough = params(8);
+
+% Make the layers....
+alloyUp = [alloyThick, alloySLDup, alloyRough];
+alloyDn = [alloyThick, alloySLDdn, alloyRough];
+gold = [goldThick, goldSLD, goldRough];
+
+% Make the model dependiong on which domain we are looking at..
+if domain==1
+    output = [alloyUp ; gold];
+else
+    output = [alloyDn ; gold];
+end
+
+end

RATapi/examples/domains/domains_custom_layers.py

@@ -30,8 +30,8 @@ def domains_custom_layers():
     # Add the custom file
     problem.custom_files.append(
         name="Alloy domains",
-        filename="alloy_domains.py",
-        language="python",
+        filename="alloyDomains.m",
+        language="matlab",
         path=pathlib.Path(__file__).parent,
     )
 

RATapi/examples/normal_reflectivity/DSPC_custom_layers.py

@@ -5,6 +5,7 @@
 import numpy as np
 
 import RATapi as RAT
+import RATapi.wrappers
 
 
 def DSPC_custom_layers():
@@ -50,8 +51,8 @@ def DSPC_custom_layers():
     # Add the custom file to the project
     problem.custom_files.append(
         name="DSPC Model",
-        filename="custom_bilayer_DSPC.py",
-        language="python",
+        filename="customBilayerDSPC.m",
+        language="matlab",
         path=pathlib.Path(__file__).parent,
     )
 
@@ -126,5 +127,13 @@ def DSPC_custom_layers():
 
 
 if __name__ == "__main__":
+    import RATapi
+
+    RATapi.wrappers.get_matlab_engine().editFile((pathlib.Path(__file__).parent / "customBilayerDSPC.m").as_posix())
+
+    import time
+
+    time.sleep(20)
     problem, results = DSPC_custom_layers()
+
     RAT.plotting.plot_ref_sld(problem, results, True)

RATapi/examples/normal_reflectivity/DSPC_function_background.py

@@ -146,8 +146,8 @@ def DSPC_function_background():
 
     problem.custom_files.append(
         name="D2O Background Function",
-        filename="background_function.py",
-        language="python",
+        filename="backgroundFunction.m",
+        language="matlab",
         path=pathlib.Path(__file__).parent,
     )
 

RATapi/examples/normal_reflectivity/backgroundFunction.m

@@ -0,0 +1,14 @@
+function background = backgroundFunction(xdata,params)
+
+% Split up the params array....
+Ao = params(1);
+k = params(2);
+backConst = params(3);
+
+% Make an exponential decay background....
+background = zeros(numel(xdata),1);
+for i = 1:numel(xdata)
+    background(i) = Ao*exp(-k*xdata(i)) + backConst;
+end
+
+end

RATapi/examples/normal_reflectivity/customBilayerDSPC.m

@@ -0,0 +1,86 @@
+function [output,sub_rough] = customBilayerDSPC(params,bulk_in,bulk_out,contrast)
+%CUSTOMBILAYER  RASCAL Custom Layer Model File.
+%
+%
+% This file accepts 3 vectors containing the values for
+% Params, bulk in and bulk out
+% The final parameter is an index of the contrast being calculated
+% The m-file should output a matrix of layer values, in the form..
+% Output = [thick 1, SLD 1, Rough 1, Percent Hydration 1, Hydrate how 1
+%           ....
+%           thick n, SLD n, Rough n, Percent Hydration n, Hydration how n]
+% The "hydrate how" parameter decides if the layer is hydrated with
+% Bulk out or Bulk in phases. Set to 1 for Bulk out, zero for Bulk in.
+% Alternatively, leave out hydration and just return..
+% Output = [thick 1, SLD 1, Rough 1,
+%           ....
+%           thick n, SLD n, Rough n] };
+% The second output parameter should be the substrate roughness
+
+sub_rough = params(1);
+oxide_thick = params(2);
+oxide_hydration = params(3);
+lipidAPM = params(4);
+headHydration = params(5);
+bilayerHydration = params(6);
+bilayerRough = params(7);
+waterThick = params(8);
+
+
+% We have a constant SLD for the bilayer
+oxide_SLD = 3.41e-6;
+
+% Now make the lipid layers..
+% Use known lipid volume and compositions
+% to make the layers
+
+% define all the neutron b's.
+bc = 0.6646e-4;     %Carbon
+bo = 0.5843e-4;     %Oxygen
+bh = -0.3739e-4;	%Hydrogen
+bp = 0.513e-4;      %Phosphorus
+bn = 0.936e-4;      %Nitrogen
+bd = 0.6671e-4;     %Deuterium
+
+% Now make the lipid groups..
+COO = (4*bo) + (2*bc);
+GLYC = (3*bc) + (5*bh);
+CH3 = (2*bc) + (6*bh);             
+PO4 = (1*bp) + (4*bo);
+CH2 = (1*bc) + (2*bh);
+CHOL = (5*bc) + (12*bh) + (1*bn);
+
+% Group these into heads and tails:
+Head = CHOL + PO4 + GLYC + COO;
+Tails = (34*CH2) + (2*CH3);
+
+% We need volumes for each.
+% Use literature values:
+vHead = 319;
+vTail = 782;
+
+% we use the volumes to calculate the SLD's
+SLDhead = Head / vHead;
+SLDtail = Tails / vTail;
+
+% We calculate the layer thickness' from
+% the volumes and the APM...
+headThick = vHead / lipidAPM;
+tailThick = vTail / lipidAPM;
+
+% Manually deal with hydration for layers in
+% this example.
+oxSLD = (oxide_hydration * bulk_out(contrast)) + ((1 - oxide_hydration) * oxide_SLD);
+headSLD = (headHydration * bulk_out(contrast)) + ((1 - headHydration) * SLDhead);
+tailSLD = (bilayerHydration * bulk_out(contrast)) + ((1 - bilayerHydration) * SLDtail);
+
+% Make the layers
+oxide = [oxide_thick oxSLD sub_rough];
+water = [waterThick bulk_out(contrast) bilayerRough];
+head = [headThick headSLD bilayerRough];
+tail = [tailThick tailSLD bilayerRough];
+
+output = [oxide ; water ; head ; tail ; tail ; head];
+
+
+

RATapi/inputs.py

@@ -8,7 +8,6 @@
 import numpy as np
 
 import RATapi
-import RATapi.controls
 import RATapi.wrappers
 from RATapi.rat_core import Checks, Control, NameStore, ProblemDefinition
 from RATapi.utils.enums import Calculations, Languages, LayerModels, TypeOptions
@@ -81,9 +80,9 @@ def get_handle(self, index: int):
         if custom_file["language"] == Languages.Python:
             file_handle = get_python_handle(custom_file["filename"], custom_file["function_name"], custom_file["path"])
         elif custom_file["language"] == Languages.Matlab:
-            file_handle = RATapi.wrappers.MatlabWrapper(full_path).getHandle()
+            file_handle = RATapi.wrappers.MatlabWrapper(full_path).get_handle()
         elif custom_file["language"] == Languages.Cpp:
-            file_handle = RATapi.wrappers.DylibWrapper(full_path, custom_file["function_name"]).getHandle()
+            file_handle = RATapi.wrappers.DylibWrapper(full_path, custom_file["function_name"]).get_handle()
 
         return file_handle