Simplified screen

TheoChem-VU · Nov 5, 2024 · 58ffdc0 · 58ffdc0
1 parent 29f5247
commit 58ffdc0
Showing 1 changed file with 26 additions and 21 deletions.
diff --git a/src/tcviewer/screen.py b/src/tcviewer/screen.py
@@ -112,24 +112,29 @@ def screenshots(self, *args, **kwargs):
 
 
 if __name__ == '__main__':
-    with Screen(headless=True) as scr:
-        with scr.add_molscene() as scene:
-            res = tcutility.results.read('/Users/yumanhordijk/PhD/Projects/RadicalAdditionASMEDA/data/DFT/TS_C_O/PyFrag_OLYP_TZ2P/frag_Substrate')
-            # orbs = pyfmo.orbitals.Orbitals(res.files['adf.rkf'])
-
-            # cub = orbs.mos['LUMO'].cube_file()
-            # mol = cub.molecule
-            mol = res.molecule.input
-
-            T = tcutility.geometry.MolTransform(mol)
-            T.center(1)  # center on C1
-            T.align_to_vector(1, 2, [1, 0, 0])  # put C=O bond on x-axis
-            T.align_to_plane(2, 1, 4, [0, 1, 0])  # place the molecule on the xz-plane
-            # T.rotate(x=7 * np.pi / 180)
-            scene.transform = T.to_vtkTransform()
-
-            actor = scene.draw_molecule(mol)
-            # actor = scene.draw_isosurface(cub, -0.03, [1, .5, 0])
-            # actor = scene.draw_isosurface(cub,  0.03, [0, 1, 1])
-
-        scr.screenshots(directory='screenshots')
+    with Screen(headless=False) as scr:
+        ...
+        # with scr.add_molscene() as scene:
+        #     # res = tcutility.results.read('/Users/yumanhordijk/PhD/Projects/RadicalAdditionASMEDA/data/DFT/TS_C_O/PyFrag_OLYP_TZ2P/frag_Substrate')
+        #     orbs = pyfmo.orbitals2.objects.Orbitals('/Users/yumanhordijk/Downloads/FragAnal.adf.rkf')
+
+        #     cub1 = orbs.sfos['1(SOMO)'].cube_file()
+        #     cub2 = orbs.sfos['2(21A)'].cube_file()
+
+        #     S = cub1.copy()
+        #     S.values = abs(cub1.values * cub2.values)
+        #     mol = cub1.molecule
+
+        #     # T = tcutility.geometry.MolTransform(mol)
+        #     # T.center(1)  # center on C1
+        #     # T.align_to_vector(1, 2, [1, 0, 0])  # put C=O bond on x-axis
+        #     # T.align_to_plane(2, 1, 4, [0, 1, 0])  # place the molecule on the xz-plane
+        #     # # T.rotate(x=7 * np.pi / 180)
+        #     # scene.transform = T.to_vtkTransform()
+
+        #     scene.draw_molecule(cub1.molecule)
+        #     scene.draw_isosurface(S,  0.009, [0, 1, 1])
+        #     # scene.draw_isosurface(cub2, -0.03, [1, .5, 0])
+        #     # scene.draw_isosurface(cub2,  0.03, [0, 1, 1])
+
+        # scr.screenshots(directory='screenshots')