reorganising module

FrederikLizakJohansen · Sep 16, 2023 · 9f343b2 · 9f343b2
1 parent 41e0595
commit 9f343b2
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Showing 35 changed files with 440 additions and 13 deletions.
diff --git a/.gitignore b/.gitignore
@@ -4,5 +4,5 @@
 **/*output/
 
 figures/**/*.csv
-quickstart/**/*.csv
 
+*.psd
diff --git a/DebyeCalculator/debye_calculator.py b/DebyeCalculator/debye_calculator.py
@@ -93,8 +93,10 @@ def __init__(
         self.biso = biso
 
         # Initialise ranges
-        self.q = torch.linspace(self.qmin, self.qmax, int((self.qmax+self.qstep) / self.qstep)).unsqueeze(-1).to(device=self.device)
-        self.r = torch.linspace(self.rmin, self.rmax, int((self.rmax+self.rstep) / self.rstep)).unsqueeze(-1).to(device=self.device)
+        #self.q = torch.linspace(self.qmin, self.qmax-self.qstep, int((self.qmax+self.qstep) / self.qstep)).unsqueeze(-1).to(device=self.device)
+        #self.r = torch.linspace(self.rmin, self.rmax-self.rstep, int((self.rmax+self.rstep) / self.rstep)).unsqueeze(-1).to(device=self.device)
+        self.q = torch.arange(self.qmin, self.qmax, self.qstep).unsqueeze(-1).to(device=self.device)
+        self.r = torch.arange(self.rmin, self.rmax, self.rstep).unsqueeze(-1).to(device=self.device)
 
         # Form factor coefficients
         with open(pkg_resources.resource_filename(__name__, 'form_factor_coef.yaml'), 'r') as yaml_file:
@@ -141,8 +143,12 @@ def update_parameters(
 
         # Re-initialise ranges
         if np.any([k in ['qmin','qmax','qstep','rmin', 'rmax', 'rstep'] for k in kwargs.keys()]):
-            self.q = torch.linspace(self.qmin, self.qmax, int((self.qmax+self.qstep) / self.qstep)).unsqueeze(-1).to(device=self.device)
-            self.r = torch.linspace(self.rmin, self.rmax, int((self.rmax+self.rstep) / self.rstep)).unsqueeze(-1).to(device=self.device)
+            #self.q = torch.linspace(self.qmin, self.qmax-self.qstep, int(self.qmax / self.qstep)).unsqueeze(-1).to(device=self.device)
+            #self.r = torch.linspace(self.rmin, self.rmax-self.rstep, int(self.rmax / self.rstep)).unsqueeze(-1).to(device=self.device)
+            #self.q = torch.linspace(self.qmin, self.qmax-self.qstep, int((self.qmax+self.qstep) / self.qstep)).unsqueeze(-1).to(device=self.device)
+            #self.r = torch.linspace(self.rmin, self.rmax-self.rstep, int((self.rmax+self.rstep) / self.rstep)).unsqueeze(-1).to(device=self.device)
+            self.q = torch.arange(self.qmin, self.qmax, self.qstep).unsqueeze(-1).to(device=self.device)
+            self.r = torch.arange(self.rmin, self.rmax, self.rstep).unsqueeze(-1).to(device=self.device)
 
     def _initialise_structures(
         self,

diff --git a/DebyeCalculator/SASCalculator.py → DebyeCalculator/submodules/SASCalculator.py b/DebyeCalculator/SASCalculator.py → DebyeCalculator/submodules/SASCalculator.py
diff --git a/DebyeCalculator/submodules/__init__.py b/DebyeCalculator/submodules/__init__.py
diff --git a/DebyeCalculator/generate_nanoparticles.py → ...ator/submodules/generate_nanoparticles.py b/DebyeCalculator/generate_nanoparticles.py → ...ator/submodules/generate_nanoparticles.py
diff --git a/DebyeCalculator/images/a.png → DebyeCalculator/submodules/images/a.png b/DebyeCalculator/images/a.png → DebyeCalculator/submodules/images/a.png
diff --git a/DebyeCalculator/images/a_inv.png → DebyeCalculator/submodules/images/a_inv.png b/DebyeCalculator/images/a_inv.png → DebyeCalculator/submodules/images/a_inv.png
diff --git a/DebyeCalculator/images/a_sq.png → DebyeCalculator/submodules/images/a_sq.png b/DebyeCalculator/images/a_sq.png → DebyeCalculator/submodules/images/a_sq.png
diff --git a/DebyeCalculator/images/batch_size.png → ...lculator/submodules/images/batch_size.png b/DebyeCalculator/images/batch_size.png → ...lculator/submodules/images/batch_size.png
diff --git a/DebyeCalculator/images/choose_hardware.png → ...tor/submodules/images/choose_hardware.png b/DebyeCalculator/images/choose_hardware.png → ...tor/submodules/images/choose_hardware.png
diff --git a/DebyeCalculator/images/enter_path.png → ...lculator/submodules/images/enter_path.png b/DebyeCalculator/images/enter_path.png → ...lculator/submodules/images/enter_path.png
diff --git a/DebyeCalculator/images/file_1.png → DebyeCalculator/submodules/images/file_1.png b/DebyeCalculator/images/file_1.png → DebyeCalculator/submodules/images/file_1.png
diff --git a/DebyeCalculator/images/file_2.png → DebyeCalculator/submodules/images/file_2.png b/DebyeCalculator/images/file_2.png → DebyeCalculator/submodules/images/file_2.png
diff --git a/DebyeCalculator/images/fq.png → DebyeCalculator/submodules/images/fq.png b/DebyeCalculator/images/fq.png → DebyeCalculator/submodules/images/fq.png
diff --git a/DebyeCalculator/images/global_biso.png → ...culator/submodules/images/global_biso.png b/DebyeCalculator/images/global_biso.png → ...culator/submodules/images/global_biso.png
diff --git a/DebyeCalculator/images/gr.png → DebyeCalculator/submodules/images/gr.png b/DebyeCalculator/images/gr.png → DebyeCalculator/submodules/images/gr.png
diff --git a/DebyeCalculator/images/iq.png → DebyeCalculator/submodules/images/iq.png b/DebyeCalculator/images/iq.png → DebyeCalculator/submodules/images/iq.png
diff --git a/DebyeCalculator/images/iq_scaling.png → ...lculator/submodules/images/iq_scaling.png b/DebyeCalculator/images/iq_scaling.png → ...lculator/submodules/images/iq_scaling.png
diff --git a/DebyeCalculator/images/max_norm.png → ...Calculator/submodules/images/max_norm.png b/DebyeCalculator/images/max_norm.png → ...Calculator/submodules/images/max_norm.png
diff --git a/DebyeCalculator/images/qdamp.png → DebyeCalculator/submodules/images/qdamp.png b/DebyeCalculator/images/qdamp.png → DebyeCalculator/submodules/images/qdamp.png
diff --git a/DebyeCalculator/images/qslider.png → ...eCalculator/submodules/images/qslider.png b/DebyeCalculator/images/qslider.png → ...eCalculator/submodules/images/qslider.png
diff --git a/DebyeCalculator/images/qstep.png → DebyeCalculator/submodules/images/qstep.png b/DebyeCalculator/images/qstep.png → DebyeCalculator/submodules/images/qstep.png
diff --git a/DebyeCalculator/images/radiation_type.png → ...ator/submodules/images/radiation_type.png b/DebyeCalculator/images/radiation_type.png → ...ator/submodules/images/radiation_type.png
diff --git a/DebyeCalculator/images/radius_a.png → ...Calculator/submodules/images/radius_a.png b/DebyeCalculator/images/radius_a.png → ...Calculator/submodules/images/radius_a.png
diff --git a/DebyeCalculator/images/rslider.png → ...eCalculator/submodules/images/rslider.png b/DebyeCalculator/images/rslider.png → ...eCalculator/submodules/images/rslider.png
diff --git a/DebyeCalculator/images/rstep.png → DebyeCalculator/submodules/images/rstep.png b/DebyeCalculator/images/rstep.png → DebyeCalculator/submodules/images/rstep.png
diff --git a/DebyeCalculator/images/rthres.png → DebyeCalculator/submodules/images/rthres.png b/DebyeCalculator/images/rthres.png → DebyeCalculator/submodules/images/rthres.png
diff --git a/...lculator/images/scattering_parameters.png → ...bmodules/images/scattering_parameters.png b/...lculator/images/scattering_parameters.png → ...bmodules/images/scattering_parameters.png
diff --git a/DebyeCalculator/images/select_files.png → ...ulator/submodules/images/select_files.png b/DebyeCalculator/images/select_files.png → ...ulator/submodules/images/select_files.png
diff --git a/DebyeCalculator/images/show_hide.png → ...alculator/submodules/images/show_hide.png b/DebyeCalculator/images/show_hide.png → ...alculator/submodules/images/show_hide.png
diff --git a/DebyeCalculator/images/sq.png → DebyeCalculator/submodules/images/sq.png b/DebyeCalculator/images/sq.png → DebyeCalculator/submodules/images/sq.png