MoleditPy-linux 4.4.0__py3-none-any.whl → 4.4.1__py3-none-any.whl

moleditpy_linux/ui/compute_logic.py

@@ -455,7 +455,8 @@ class ComputeManager:
                 if item:
                     item.has_problem = True
                     item.update()
-        self.host.init_manager.view_2d.setFocus()
+        # Defer so Qt finishes routing the modal result before restoring focus.
+        QTimer.singleShot(0, self.host.init_manager.view_2d.setFocus)
 
     def _setup_mol_block_for_worker(self, mol: Chem.Mol) -> str:
         mol_block = self.host.state_manager.data.to_mol_block()
@@ -617,6 +618,9 @@ class ComputeManager:
         with suppress_log(TypeError, RuntimeError):
             QMessageBox.critical(self.host, "Calculation Error", msg)
 
+        # Restore 2D editor focus so keyboard shortcuts remain active.
+        QTimer.singleShot(0, self.host.init_manager.view_2d.setFocus)
+
     def create_atom_id_mapping(self) -> None:
         """Map 2D atom IDs to 3D RDKit indices."""
         if not self.host.view_3d_manager.current_mol:

moleditpy_linux/ui/molecular_scene_handler.py

@@ -426,11 +426,12 @@ class TemplateMixin:
         else:
             angle_step = 2 * math.pi / n
             start_angle = -math.pi / 2 if n % 2 != 0 else -math.pi / 2 - angle_step / 2
+            circumradius = bond_len / (2 * math.sin(math.pi / n))
             points = [
                 pos
                 + QPointF(
-                    bond_len * math.cos(start_angle + i * angle_step),
-                    bond_len * math.sin(start_angle + i * angle_step),
+                    circumradius * math.cos(start_angle + i * angle_step),
+                    circumradius * math.sin(start_angle + i * angle_step),
                 )
                 for i in range(n)
             ]

{moleditpy_linux-4.4.0.dist-info → moleditpy_linux-4.4.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MoleditPy-linux
-Version: 4.4.0
+Version: 4.4.1
 Summary: A cross-platform, simple, and intuitive molecular structure editor built in Python. It allows 2D molecular drawing and 3D structure visualization. It supports exporting structure files for input to DFT calculation software.
 Author-email: HiroYokoyama <titech.yoko.hiro@gmail.com>
 License:                     GNU GENERAL PUBLIC LICENSE
@@ -757,7 +757,7 @@ This application combines a modern GUI built with **PyQt6**, powerful cheminform
       * **Mirror:** Create a mirror image of the molecule across a selected plane (XY, XZ, or YZ).
       * **Set Bond Length, Angle, & Dihedral Angle:** Set precise numerical values for distances, angles, and torsional angles.
       * **Constrained Optimization:** Perform force field optimization (MMFF/UFF) while applying fixed constraints to specific distances, angles, or dihedral angles.
-  * **3D Measurement Tools:** A dedicated "Measure" mode allows you to click on atoms in the 3D view to instantly measure and display:
+  * **3D Measurement Tools:** The "Select" mode allows you to click on atoms in the 3D view to instantly measure and display:
       * **Distance** (between 2 atoms)
       * **Angle** (between 3 atoms)
       * **Dihedral Angle** (between 4 atoms)
@@ -893,7 +893,7 @@ Additionally, please cite the plugins you used.
       * **鏡像作成:** 選択した平面 (XY, XZ, YZ) に対して分子の鏡像を作成します。
       * **結合長・角度・二面角:** 原子を選択し、目標値を入力することで、距離、角度、ねじれ角を正確に設定します。
       * **制約付き最適化:** 特定の距離、角度、二面角を固定したまま、力場計算 (MMFF/UFF) による構造最適化を実行します。
-  * **3D測定ツール:** 専用の「Measure」モードで3Dビュー内の原子をクリックするだけで、以下の値を即座に測定・表示します。
+  * **3D測定ツール:** 「Select」モードで3Dビュー内の原子をクリックするだけで、以下の値を即座に測定・表示します。
       * **距離** (2原子間)
       * **角度** (3原子間)
       * **二面角** (4原子間)

{moleditpy_linux-4.4.0.dist-info → moleditpy_linux-4.4.1.dist-info}/RECORD

@@ -26,7 +26,7 @@ moleditpy_linux/ui/bond_item.py,sha256=rVjORuGLp_Cxhmw7ARTE83QM614VSIDA5LVcIYpWW
 moleditpy_linux/ui/bond_length_dialog.py,sha256=lss8J2g_pUK-BCbqWk25JMFsn-g8SxBjiBp8mZrn57I,15930
 moleditpy_linux/ui/calculation_worker.py,sha256=bwrzCW5935Twe5EY7Mtd35YQaWJILvBPwzPIQgmqz98,41849
 moleditpy_linux/ui/color_settings_dialog.py,sha256=RFp8h0R1yC8YwqOxc972Da9xO95Gu-0qywAAEeXMj4E,14224
-moleditpy_linux/ui/compute_logic.py,sha256=DIPmqzlQv-g-MK8EllAD_soG0tk8PMoW5oxEl-uvsJA,31216
+moleditpy_linux/ui/compute_logic.py,sha256=OBEJvw4atAaEXIv4eueoilIjTF1sxvJQGQB4ABOthYA,31462
 moleditpy_linux/ui/constrained_optimization_dialog.py,sha256=rc3YK6DOJdIbhriwsM2jOAW9j_-3PvFz1XtFHpGw4E4,36346
 moleditpy_linux/ui/custom_interactor_style.py,sha256=0bN4UiSH6YVSx4mYSnY0tW8KyDnBAtxrGKd_P5NajB8,49226
 moleditpy_linux/ui/custom_qt_interactor.py,sha256=76L0Jpbg09VXzHOzJs9kG260Vs9qcwbt8Chn0iOopDg,2820
@@ -41,7 +41,7 @@ moleditpy_linux/ui/io_logic.py,sha256=X-xxKU2Eo4QkGqdinC7DdWXUWJKVr_8z-gKBquNHoS
 moleditpy_linux/ui/main_window.py,sha256=qVSN2XclGCBsRCRtC10xBUn5VdzPer0rzMPHOuYw2ZU,12553
 moleditpy_linux/ui/main_window_init.py,sha256=94_Sf_E5ZTtkyQvSIURWXbuXxabg46L0AxOMsVPKHf8,77244
 moleditpy_linux/ui/mirror_dialog.py,sha256=Tsc2O9Ktjz0zzJWB_YkVgkqgDhytQ7ksN_PwpcY9vJI,5169
-moleditpy_linux/ui/molecular_scene_handler.py,sha256=Y53CceA2cbtPdY-n7mcnYsfRl2MgQT55R9xCMQ4m18o,70035
+moleditpy_linux/ui/molecular_scene_handler.py,sha256=p_OhYC965qden-aFQVifNTcMMi_Ikx8TzCwH9XgWR3A,70110
 moleditpy_linux/ui/molecule_scene.py,sha256=ZUZBaCyWaNEAITHI4JmJ__gQcI9kgttj8qBP6dgF6LU,44090
 moleditpy_linux/ui/move_group_dialog.py,sha256=3jfj8zmKrYs0N9537o3g0V3f0UOnr0pj8uNT0qvUlPM,27063
 moleditpy_linux/ui/move_selected_atoms_dialog.py,sha256=7_Krz69LDx71_pBr9_bP55UhT97SJZU-W6OEN59waDg,29889
@@ -68,9 +68,9 @@ moleditpy_linux/utils/default_settings.py,sha256=K3wzi3cj4WAoyO_2xD8_XCNkzZpcrZY
 moleditpy_linux/utils/sip_isdeleted_safe.py,sha256=aXoW_PDHAsu0SkqcvkUZAsWDhl9Ka8-VnzgNE5ub41Y,1215
 moleditpy_linux/utils/suppress_log.py,sha256=EFkN79q6QfYXAuii8g1fBuvFJrnVsio3aFTKMvAmXW4,928
 moleditpy_linux/utils/system_utils.py,sha256=j1RAiiKXg3N-rjpTh7yxKVAYED_kUJy4aVrY-9Hh0Mc,2674
-moleditpy_linux-4.4.0.dist-info/licenses/LICENSE,sha256=IwGE9guuL-ryRPEKi6wFPI_zOhg7zDZbTYuHbSt_SAk,35823
-moleditpy_linux-4.4.0.dist-info/METADATA,sha256=3I2NYHgnJWlatph8yVgbcdCItjm6Pl4nOUCM0W3iV8M,65372
-moleditpy_linux-4.4.0.dist-info/WHEEL,sha256=K260EYznzXsJYBQGqmI8VTxEdiZYNvDZwW9cBh9-_MA,91
-moleditpy_linux-4.4.0.dist-info/entry_points.txt,sha256=-OzipSi__yVwlimNtu3eiRP5t5UMg55Cs0udyhXYiyw,60
-moleditpy_linux-4.4.0.dist-info/top_level.txt,sha256=qyqe-hDYL6CXyin9E5Me5rVl3PG84VqiOjf9bQvfJLs,16
-moleditpy_linux-4.4.0.dist-info/RECORD,,
+moleditpy_linux-4.4.1.dist-info/licenses/LICENSE,sha256=IwGE9guuL-ryRPEKi6wFPI_zOhg7zDZbTYuHbSt_SAk,35823
+moleditpy_linux-4.4.1.dist-info/METADATA,sha256=dfwO08W-auR4Wb7PGGQ1s7yaNNA8WI_LqPN-wIoqaoc,65353
+moleditpy_linux-4.4.1.dist-info/WHEEL,sha256=K260EYznzXsJYBQGqmI8VTxEdiZYNvDZwW9cBh9-_MA,91
+moleditpy_linux-4.4.1.dist-info/entry_points.txt,sha256=-OzipSi__yVwlimNtu3eiRP5t5UMg55Cs0udyhXYiyw,60
+moleditpy_linux-4.4.1.dist-info/top_level.txt,sha256=qyqe-hDYL6CXyin9E5Me5rVl3PG84VqiOjf9bQvfJLs,16
+moleditpy_linux-4.4.1.dist-info/RECORD,,