MoleditPy 2.2.0a0__py3-none-any.whl → 2.2.0a2__py3-none-any.whl

moleditpy/plugins/File/mapped_cube_viewer.py

@@ -0,0 +1,552 @@
+import os
+import numpy as np
+import pyvista as pv
+from PyQt6.QtWidgets import (QFileDialog, QDockWidget, QWidget, QVBoxLayout, 
+                             QSlider, QLabel, QHBoxLayout, QPushButton, QMessageBox, QDoubleSpinBox, QProgressBar, QComboBox, QCheckBox, QDialog, QLineEdit, QFormLayout, QDialogButtonBox)
+from PyQt6.QtCore import Qt
+
+# --- Dependency Management ---
+try:
+    from rdkit import Chem
+    from rdkit import Geometry
+except ImportError:
+    Chem = None
+    Geometry = None
+
+# Periodic Table for Radii
+try:
+    from moleditpy.modules.constants import pt
+except ImportError:
+    try:
+        from modules.constants import pt
+    except ImportError:
+        try:
+            from rdkit import Chem
+            pt = Chem.GetPeriodicTable()
+        except:
+            pt = None
+            
+__version__="2025.12.25" # Fixed version
+__author__="HiroYokoyama"
+PLUGIN_NAME = "Mapped Cube Viewer"
+
+# --- Core Logic: Robust Parser from cube_viewer.py ---
+
+def parse_cube_data(filename):
+    """
+    Robust Cube file parser copied from cube_viewer.py
+    """
+    with open(filename, 'r') as f:
+        lines = f.readlines()
+
+    if len(lines) < 6:
+        raise ValueError("File too short to be a Cube file.")
+
+    # --- Header Parsing ---
+    tokens = lines[2].split()
+    n_atoms_raw = int(tokens[0])
+    n_atoms = abs(n_atoms_raw)
+    origin_raw = np.array([float(tokens[1]), float(tokens[2]), float(tokens[3])])
+
+    def parse_vec(line):
+        t = line.split()
+        return int(t[0]), np.array([float(t[1]), float(t[2]), float(t[3])])
+
+    nx, x_vec_raw = parse_vec(lines[3])
+    ny, y_vec_raw = parse_vec(lines[4])
+    nz, z_vec_raw = parse_vec(lines[5])
+    
+    is_angstrom_header = (nx < 0 or ny < 0 or nz < 0)
+    nx, ny, nz = abs(nx), abs(ny), abs(nz)
+
+    # --- Atoms Parsing ---
+    atoms = []
+    current_line = 6
+    if n_atoms_raw < 0:
+        try:
+            parts = lines[current_line].split()
+            if len(parts) != 5: 
+                 current_line += 1
+        except:
+             current_line += 1
+
+    for _ in range(n_atoms):
+        line = lines[current_line].split()
+        current_line += 1
+        atomic_num = int(line[0])
+        try:
+            x, y, z = float(line[2]), float(line[3]), float(line[4])
+        except:
+            x, y, z = 0.0, 0.0, 0.0
+        atoms.append((atomic_num, np.array([x, y, z])))
+
+    # --- Volumetric Data Parsing (Skip Metadata) ---
+    while current_line < len(lines):
+        line_content = lines[current_line].strip()
+        parts = line_content.split()
+        if not parts:
+            current_line += 1
+            continue
+        if len(parts) < 6: # Heuristic: Data lines usually have 6 cols
+            current_line += 1
+            continue
+        try:
+            float(parts[0])
+        except ValueError:
+            current_line += 1
+            continue
+        break
+
+    full_str = " ".join(lines[current_line:])
+    try:
+        data_values = np.fromstring(full_str, sep=' ')
+    except:
+        data_values = np.array([])
+    
+    expected_size = nx * ny * nz
+    actual_size = len(data_values)
+    
+    if actual_size > expected_size:
+        excess = actual_size - expected_size
+        data_values = data_values[excess:] # Trim from start if header noise included
+    elif actual_size < expected_size:
+        pad = np.zeros(expected_size - actual_size)
+        data_values = np.concatenate((data_values, pad))
+    
+    return {
+        "atoms": atoms,
+        "origin": origin_raw,
+        "x_vec": x_vec_raw,
+        "y_vec": y_vec_raw,
+        "z_vec": z_vec_raw,
+        "dims": (nx, ny, nz),
+        "data_flat": data_values,
+        "is_angstrom_header": is_angstrom_header
+    }
+
+def build_grid_from_meta(meta):
+    """
+    Reconstructs the PyVista grid.
+    Correctly handles standard Cube (Z-fast) mapping.
+    """
+    nx, ny, nz = meta['dims']
+    origin = meta['origin'].copy()
+    x_vec = meta['x_vec'].copy()
+    y_vec = meta['y_vec'].copy()
+    z_vec = meta['z_vec'].copy()
+    atoms = []
+    
+    BOHR_TO_ANGSTROM = 0.529177210903
+    convert_to_ang = True
+    if meta['is_angstrom_header']:
+        convert_to_ang = False
+            
+    if convert_to_ang:
+        origin *= BOHR_TO_ANGSTROM
+        x_vec *= BOHR_TO_ANGSTROM
+        y_vec *= BOHR_TO_ANGSTROM
+        z_vec *= BOHR_TO_ANGSTROM
+        
+    for anum, pos in meta['atoms']:
+        p = pos.copy()
+        if convert_to_ang:
+            p *= BOHR_TO_ANGSTROM
+        atoms.append((anum, p))
+
+    # Grid Points Generation
+    x_range = np.arange(nx)
+    y_range = np.arange(ny)
+    z_range = np.arange(nz)
+    
+    gx, gy, gz = np.meshgrid(x_range, y_range, z_range, indexing='ij')
+    
+    # Flatten using Fortran order (X-fast) for VTK Structure
+    # !!! IMPORTANT FIX: Must match Flatten order of data !!!
+    gx_f = gx.flatten(order='F')
+    gy_f = gy.flatten(order='F')
+    gz_f = gz.flatten(order='F')
+    
+    points = (origin + 
+              np.outer(gx_f, x_vec) + 
+              np.outer(gy_f, y_vec) + 
+              np.outer(gz_f, z_vec))
+    
+    grid = pv.StructuredGrid()
+    grid.points = points
+    grid.dimensions = [nx, ny, nz]
+    
+    # Data Mapping
+    raw_data = meta['data_flat']
+    
+    # Standard Cube: Z-Fast (C-order reshape)
+    # Then flatten F-order to match the X-fast points we just generated
+    vol_3d = raw_data.reshape((nx, ny, nz), order='C')
+    
+    # Key name "property_values" for Mapped Viewer
+    grid.point_data["property_values"] = vol_3d.flatten(order='F')
+        
+    return {"atoms": atoms}, grid
+
+def read_cube(filename):
+    meta = parse_cube_data(filename)
+    return build_grid_from_meta(meta)
+
+# --- Dialog & Widget (Identical Logic, just ensured imports) ---
+
+class MappedCubeSetupDialog(QDialog):
+    def __init__(self, parent=None):
+        super().__init__(parent)
+        self.setWindowTitle("Mapped Cube Setup")
+        self.surface_file = None
+        self.property_file = None
+        
+        layout = QVBoxLayout()
+        self.setLayout(layout)
+        
+        form = QFormLayout()
+        
+        # File 1: Surface
+        self.le_surf = QLineEdit()
+        btn_surf = QPushButton("Browse")
+        btn_surf.clicked.connect(self.browse_surf)
+        h1 = QHBoxLayout()
+        h1.addWidget(self.le_surf)
+        h1.addWidget(btn_surf)
+        form.addRow("Surface (Density):", h1)
+        
+        # File 2: Property
+        self.le_prop = QLineEdit()
+        btn_prop = QPushButton("Browse")
+        btn_prop.clicked.connect(self.browse_prop)
+        h2 = QHBoxLayout()
+        h2.addWidget(self.le_prop)
+        h2.addWidget(btn_prop)
+        form.addRow("Property (Color):", h2)
+        
+        layout.addLayout(form)
+        
+        buttons = QDialogButtonBox(QDialogButtonBox.StandardButton.Ok | QDialogButtonBox.StandardButton.Cancel)
+        buttons.accepted.connect(self.accept)
+        buttons.rejected.connect(self.reject)
+        layout.addWidget(buttons)
+        
+    def browse_surf(self):
+        f, _ = QFileDialog.getOpenFileName(self, "Select Surface Cube", "", "Cube (*.cube *.cub)")
+        if f: self.le_surf.setText(f)
+            
+    def browse_prop(self):
+        f, _ = QFileDialog.getOpenFileName(self, "Select Property Cube", "", "Cube (*.cube *.cub)")
+        if f: self.le_prop.setText(f)
+        
+    def accept(self):
+        self.surface_file = self.le_surf.text()
+        self.property_file = self.le_prop.text()
+        if not os.path.exists(self.surface_file):
+            QMessageBox.warning(self, "Error", "Surface file not found.")
+            return
+        if not os.path.exists(self.property_file):
+            QMessageBox.warning(self, "Error", "Property file not found.")
+            return
+        super().accept()
+
+class MappedWidget(QWidget):
+    def __init__(self, mw, dock, grid_surf, grid_prop):
+        super().__init__()
+        self.mw = mw
+        self.dock = dock
+        self.grid_surf = grid_surf
+        self.grid_prop = grid_prop
+        self.actor = None
+        
+        self.layout = QVBoxLayout()
+        self.setLayout(self.layout)
+        
+        # Controls
+        self.layout.addWidget(QLabel("<b>Surface Isovalue:</b>"))
+        self.iso_spin = QDoubleSpinBox()
+        self.iso_spin.setRange(-1000, 1000)
+        self.iso_spin.setDecimals(5)
+        self.iso_spin.setSingleStep(0.001)
+        
+        # Default ISO
+        vals = self.grid_surf.point_data.get("property_values", np.array([0]))
+        # Robust default calculation
+        if len(vals) > 0:
+            if vals.max() > 0.1:
+                default_iso = 0.00200
+            else:
+                default_iso = float(np.mean(vals))
+        else:
+            default_iso = 0.002
+            
+        self.iso_spin.setValue(default_iso)
+        self.iso_spin.setKeyboardTracking(False)
+        self.iso_spin.valueChanged.connect(lambda: self.update_mesh(auto_fit=False))
+        self.layout.addWidget(self.iso_spin)
+        
+        # Color Range
+        self.layout.addWidget(QLabel("<b>Property Color Range:</b>"))
+        
+        cbox = QHBoxLayout()
+        cbox.addWidget(QLabel("Style:"))
+        self.cmap_combo = QComboBox()
+        self.cmap_combo.addItems([
+            'jet_r', 'jet', 
+            'rainbow_r', 'rainbow', 
+            'bwr_r', 'bwr', 
+            'seismic_r', 'seismic', 
+            'coolwarm_r', 'coolwarm', 
+            'viridis_r', 'viridis', 
+            'plasma_r', 'plasma', 
+            'magma_r', 'magma', 
+            'inferno_r', 'inferno'
+        ])
+        self.cmap_combo.setCurrentText('jet_r')
+        self.cmap_combo.currentTextChanged.connect(lambda: self.update_mesh(auto_fit=False))
+        cbox.addWidget(self.cmap_combo)
+        self.layout.addLayout(cbox)
+        
+        rbox = QHBoxLayout()
+        
+        pvals = self.grid_prop.point_data.get("property_values", np.array([-0.1, 0.1]))
+        if len(pvals) > 0:
+            vmin, vmax = pvals.min(), pvals.max()
+        else:
+            vmin, vmax = -0.1, 0.1
+            
+        self.min_spin = QDoubleSpinBox()
+        self.min_spin.setRange(-1e20, 1e20)
+        self.min_spin.setDecimals(6)
+        self.min_spin.setSingleStep(0.01)
+        self.min_spin.setKeyboardTracking(False)
+        self.min_spin.setValue(vmin)
+        self.min_spin.valueChanged.connect(lambda: self.update_mesh(auto_fit=False))
+        
+        self.max_spin = QDoubleSpinBox()
+        self.max_spin.setRange(-1e20, 1e20)
+        self.max_spin.setDecimals(6)
+        self.max_spin.setSingleStep(0.01)
+        self.max_spin.setKeyboardTracking(False)
+        self.max_spin.setValue(vmax)
+        self.max_spin.valueChanged.connect(lambda: self.update_mesh(auto_fit=False))
+        
+        rbox.addWidget(QLabel("Min:"))
+        rbox.addWidget(self.min_spin)
+        rbox.addWidget(QLabel("Max:"))
+        rbox.addWidget(self.max_spin)
+        self.layout.addLayout(rbox)
+        
+        btn_fit = QPushButton("Fit Range to Surface")
+        btn_fit.clicked.connect(lambda: self.update_mesh(auto_fit=True))
+        self.layout.addWidget(btn_fit)
+        
+        # Opacity
+        self.layout.addWidget(QLabel("<b>Opacity:</b>"))
+        self.opacity_spin = QDoubleSpinBox()
+        self.opacity_spin.setRange(0, 1)
+        self.opacity_spin.setSingleStep(0.1)
+        self.opacity_spin.setValue(0.4)
+        self.opacity_spin.valueChanged.connect(lambda: self.update_mesh(auto_fit=False))
+        self.layout.addWidget(self.opacity_spin)
+        
+        # Exports
+        ebox = QHBoxLayout()
+        btn_view = QPushButton("Export View")
+        btn_view.clicked.connect(self.export_view)
+        ebox.addWidget(btn_view)
+        
+        btn_cbar = QPushButton("Export Color Bar")
+        btn_cbar.clicked.connect(self.export_colorbar)
+        ebox.addWidget(btn_cbar)
+        self.layout.addLayout(ebox)
+        
+        # Options
+        self.check_transparent = QCheckBox("Transparent Background")
+        self.check_transparent.setChecked(True)
+        self.layout.addWidget(self.check_transparent)
+        
+        self.layout.addStretch()
+        btn = QPushButton("Close")
+        btn.clicked.connect(self.close_plugin)
+        self.layout.addWidget(btn)
+        
+        self.update_mesh(auto_fit=True)
+
+    def export_view(self):
+        f, _ = QFileDialog.getSaveFileName(self, "Save View", "mapped_view.png", "PNG Image (*.png)")
+        if f:
+            try:
+                self.mw.plotter.screenshot(f, transparent_background=self.check_transparent.isChecked())
+                QMessageBox.information(self, "Success", f"Saved View to {f}")
+            except Exception as e:
+                QMessageBox.critical(self, "Error", f"Save failed: {e}")
+
+    def export_colorbar(self):
+        f, _ = QFileDialog.getSaveFileName(self, "Save Color Bar", "mapped_colorbar.png", "PNG Image (*.png)")
+        if f:
+            try:
+                pl = pv.Plotter(off_screen=True, window_size=(2000, 400))
+                if self.check_transparent.isChecked():
+                    pl.set_background(None)
+                else:
+                    pl.set_background('white')
+                
+                vmin = self.min_spin.value()
+                vmax = self.max_spin.value()
+                cmap = self.cmap_combo.currentText()
+                
+                mesh = pv.Box()
+                mesh.point_data['scalars'] = np.linspace(vmin, vmax, mesh.n_points)
+                
+                pl.add_mesh(mesh, 
+                            scalars='scalars', 
+                            cmap=cmap, 
+                            clim=[vmin, vmax],
+                            show_scalar_bar=True,
+                            opacity=0.0,
+                            scalar_bar_args={
+                                "title": "",
+                                "vertical": False,
+                                "n_labels": 5,
+                                "italic": False,
+                                "bold": False,
+                                "title_font_size": 1,
+                                "label_font_size": 50,
+                                "color": "black",
+                                "height": 0.4,
+                                "width": 0.8,
+                                "position_x": 0.1,
+                                "position_y": 0.3
+                            }
+                )
+                
+                if hasattr(pl, 'scalar_bar'):
+                    try:
+                        sb = pl.scalar_bar
+                        sb.GetLabelTextProperty().SetJustificationToCentered()
+                    except: pass
+                
+                pl.screenshot(f, transparent_background=self.check_transparent.isChecked())
+                pl.close()
+                QMessageBox.information(self, "Success", f"Saved Color Bar to {f}")
+            except Exception as e:
+                import traceback
+                traceback.print_exc()
+                QMessageBox.critical(self, "Error", f"Save failed: {e}")
+
+    def update_mesh(self, auto_fit=False):
+        try:
+            iso_val = self.iso_spin.value()
+            opacity = self.opacity_spin.value()
+            
+            iso = self.grid_surf.contour([iso_val], scalars="property_values")
+            if iso.n_points == 0:
+                return
+            
+            mapped = iso.sample(self.grid_prop)
+            
+            clim = [self.min_spin.value(), self.max_spin.value()]
+            if auto_fit:
+                mvals = mapped.point_data.get("property_values")
+                if mvals is not None and len(mvals) > 0:
+                    vmin, vmax = mvals.min(), mvals.max()
+                    if vmax - vmin < 1e-9: vmax += 0.001
+                    clim = [vmin, vmax]
+                    
+                    self.min_spin.blockSignals(True); self.min_spin.setValue(vmin); self.min_spin.blockSignals(False)
+                    self.max_spin.blockSignals(True); self.max_spin.setValue(vmax); self.max_spin.blockSignals(False)
+            
+            if self.actor:
+                self.mw.plotter.remove_actor(self.actor)
+                
+            self.actor = self.mw.plotter.add_mesh(
+                mapped,
+                scalars="property_values",
+                cmap=self.cmap_combo.currentText(),
+                clim=clim,
+                smooth_shading=True,
+                opacity=opacity,
+                name="mapped_mesh_dock",
+                scalar_bar_args={'title': ''}
+            )
+            
+            self.mw.plotter.render()
+            
+        except Exception as e:
+            print(f"Update Error: {e}")
+
+    def close_plugin(self):
+        try:
+            self.mw.plotter.remove_actor(self.actor)
+            self.mw.plotter.render()
+        except: pass
+        if self.dock:
+            self.dock.close()
+        try:
+            self.mw.clear_all()
+        except: pass
+        self.close()
+
+# --- Entry Point ---
+def run(mw):
+    dlg = MappedCubeSetupDialog(mw)
+    if dlg.exec() != QDialog.DialogCode.Accepted:
+        return
+        
+    s_file = dlg.surface_file
+    p_file = dlg.property_file
+    
+    if not s_file or not p_file: return
+    
+    try:
+        from PyQt6.QtWidgets import QApplication, QProgressDialog
+        
+        progress = QProgressDialog("Reading Cube Files...", "Cancel", 0, 2, mw)
+        progress.setWindowModality(Qt.WindowModality.WindowModal)
+        progress.show()
+        
+        # Using the robust read_cube logic
+        meta1, grid_surf = read_cube(s_file)
+        progress.setValue(1)
+        QApplication.processEvents()
+        
+        meta2, grid_prop = read_cube(p_file)
+        progress.setValue(2)
+        QApplication.processEvents()
+        progress.close()
+        
+        # Visualize Atoms
+        atoms = meta1['atoms']
+        if Chem:
+            s = f"{len(atoms)}\n\n"
+            for n, p in atoms:
+                sym = pt.GetElementSymbol(n) if pt else "C"
+                s += f"{sym} {p[0]} {p[1]} {p[2]}\n"
+            mol = Chem.MolFromXYZBlock(s)
+            try: 
+                    from rdkit.Chem import rdDetermineBonds
+                    rdDetermineBonds.DetermineConnectivity(mol)
+            except: pass
+            
+            mw.current_mol = mol
+            if hasattr(mw, 'draw_molecule_3d'):
+                mw.draw_molecule_3d(mol)
+
+        if hasattr(mw, 'main_window_ui_manager'):
+            try: mw.main_window_ui_manager._enter_3d_viewer_ui_mode()
+            except: pass
+
+        for d in mw.findChildren(QDockWidget):
+            if d.windowTitle() == "Mapped Viewer":
+                d.close()
+
+        dock = QDockWidget("Mapped Viewer", mw)
+        dock.setAllowedAreas(Qt.DockWidgetArea.RightDockWidgetArea)
+        widget = MappedWidget(mw, dock, grid_surf, grid_prop)
+        dock.setWidget(widget)
+        mw.addDockWidget(Qt.DockWidgetArea.RightDockWidgetArea, dock)
+        
+    except Exception as e:
+        import traceback
+        traceback.print_exc()
+        QMessageBox.critical(mw, "Error", f"Failed:\n{e}")