SusMat-SWAXS 2.2.0__tar.gz → 2.2.2__tar.gz

{susmat_swaxs-2.2.0 → susmat_swaxs-2.2.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: SusMat-SWAXS
-Version: 2.2.0
+Version: 2.2.2
 Summary: A collection of python scripts for uploading analytical data to iRODS
 Author: Samuel Eyley
 Author-email: Samuel Eyley <susmat-swaxspypi.xepsj@simplelogin.com>

{susmat_swaxs-2.2.0 → susmat_swaxs-2.2.2}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "uv_build"
 
 [project]
 name = "SusMat-SWAXS"
-version = "2.2.0"
+version = "2.2.2"
 description = "A collection of python scripts for uploading analytical data to iRODS"
 readme = "README.md"
 requires-python = ">=3.12,<3.15"

{susmat_swaxs-2.2.0 → susmat_swaxs-2.2.2}/pyproject.toml.orig

@@ -4,7 +4,7 @@ build-backend = "uv_build"
 
 [project]
 name = "SusMat-SWAXS"
-version = "2.2.0"
+version = "2.2.2"
 authors = [
   { name="Samuel Eyley", email="susmat-swaxspypi.xepsj@simplelogin.com" },
 ]

{susmat_swaxs-2.2.0 → susmat_swaxs-2.2.2}/src/smswaxs/__init__.py

@@ -8,7 +8,7 @@ This package provides tools for:
 - Data visualization and analysis
 """
 
-__version__ = "2.2.0"
+__version__ = "2.2.2"
 __author__ = "Samuel Eyley"
 __email__ = "samuel.eyley@kuleuven.be"
 

{susmat_swaxs-2.2.0 → susmat_swaxs-2.2.2}/src/smswaxs/waxs_integration_xeuss.py

@@ -129,6 +129,9 @@ def cli():
     data_1D_corr = [data_1D[0], data_1D[1], data_1D[2]]
     if args.unit.lower() == "2th":
         data_1D_corr[1] = abscor(data_1D[0], data_1D[1], transmission_sample)
+    elif args.unit.lower() == "q_nm":
+        data_1D_corr[1] = abscor(2*np.degrees(np.arcsin(((float(file.header['WaveLength'])/1e-9)
+                                 * data_1D[0])/(4*np.pi))), data_1D[1], transmission_sample)
     else:
         data_1D_corr[1] = abscor(2*np.degrees(np.arcsin(((float(file.header['WaveLength'])/1e-10)
                                  * data_1D[0])/(4*np.pi))), data_1D[1], transmission_sample)
@@ -170,6 +173,9 @@ def cli():
         bkg_1D_corr = [bkg_1D[0], bkg_1D[1], bkg_1D[2]]
         if args.unit.lower() == "2th":
             bkg_1D_corr[1] = abscor(bkg_1D[0], bkg_1D[1], transmission_bkg)
+        elif args.unit.lower() == "q_nm":
+            bkg_1D_corr[1] = abscor(2*np.degrees(np.arcsin(((float(file.header['WaveLength'])/1e-9)*bkg_1D[0])/
+                                       (4*np.pi))), bkg_1D[1], transmission_bkg)
         else:
             bkg_1D_corr[1] = abscor(
                 2*np.degrees(np.arcsin(((float(file.header['WaveLength'])/1e-10)*bkg_1D[0])/
@@ -202,6 +208,8 @@ def cli():
                                  aspect="auto")
         if args.unit.lower() == "q":
             axs['(a)'].set_xlabel(r'q /$\AA^{-1}$', fontsize=8)
+        elif args.unit.lower() == "q_nm":
+            axs['(a)'].set_xlabel(r'q /$nm^{-1}$', fontsize=8)
         else:
             axs['(a)'].set_xlabel(r'2$\theta$ /$^{\circ}$', fontsize=8)
         axs['(a)'].set_ylabel(r'$\phi/^{\circ}$', fontsize=8)
@@ -225,6 +233,8 @@ def cli():
     # axs['(b)'].set_yscale('log')
     if args.unit.lower() == "q":
         axs['(b)'].set_xlabel(r'q /$\AA^{-1}$', fontsize=8)
+    elif args.unit.lower() == "q_nm":
+        axs['(b)'].set_xlabel(r'q /$nm^{-1}$', fontsize=8)
     else:
         axs['(b)'].set_xlabel(r'2$\theta$ /$^{\circ}$', fontsize=8)
     axs['(b)'].set_ylabel('I(q) /Arb.', fontsize=8)
@@ -246,6 +256,10 @@ def cli():
     elif args.unit.lower() == "2th":
         np.savetxt(args.sample[:-4]+".xye",
                    data_out, delimiter='\t', fmt='%s')
+    elif args.unit.lower() == "q_nm":
+        header_str = "q(nm^-1)\tI(Arb.)\tSigma(Arb.)"
+        np.savetxt(args.sample[:-4]+"_subtracted.dat",
+                   data_out, delimiter='\t', fmt='%s', header=header_str)
 
 
 if __name__ == "__main__":