advisor-scattering 0.5.3__py3-none-any.whl → 0.9.5__py3-none-any.whl

advisor/ui/init_window.py

@@ -1,22 +1,14 @@
 #!/usr/bin/env python3
 # -*- coding: utf-8 -*-
 # pylint: disable=no-name-in-module, import-error
-from PyQt5.QtWidgets import (
-    QWidget,
-    QGridLayout,
-    QFormLayout,
-    QLabel,
-    QLineEdit,
-    QPushButton,
-    QDoubleSpinBox,
-    QGroupBox,
-    QMessageBox,
-    QFileDialog,
-)
-from PyQt5.QtCore import pyqtSlot, pyqtSignal
+from PyQt5.QtCore import pyqtSignal, pyqtSlot
 from PyQt5.QtGui import QDragEnterEvent, QDropEvent
+from PyQt5.QtWidgets import (QDoubleSpinBox, QFileDialog, QFormLayout,
+                             QGridLayout, QGroupBox, QLabel, QLineEdit,
+                             QMessageBox, QPushButton, QWidget)
 
 from advisor.domain import UnitConverter
+from advisor.ui.dialogs import DiffractionTestDialog
 from advisor.ui.utils import readcif
 from advisor.ui.visualizers import CoordinateVisualizer, UnitcellVisualizer
 
@@ -188,8 +180,8 @@ class InitWindow(QWidget):
         # Add energy group to main layout at (0,1)
         layout.addWidget(energy_group, 0, 1)
 
-        # Group box for Euler angles
-        euler_group = QGroupBox("Euler Angles")
+        # Group box for Sample orientation Euler angles
+        euler_group = QGroupBox("Sample Orientation (Euler Angles)")
         euler_layout = QFormLayout(euler_group)
 
         self.roll_input = QDoubleSpinBox()
@@ -219,6 +211,14 @@ class InitWindow(QWidget):
         self.yaw_input.valueChanged.connect(self.update_visualization)
         euler_layout.addRow("Yaw:", self.yaw_input)
 
+        # Add "Set UB Matrix (Import from Diffraction Tests)" button
+        self.import_orientation_btn = QPushButton("Set UB Matrix")
+        self.import_orientation_btn.setToolTip(
+            "Calculate Sample orientation (Euler angles) from known diffraction measurements. E.g. Two Braggs (002) (101) peaks are found at certain angles (tth, theta, phi, chi), at certain energy, the sample orientation can be determined."
+        )
+        self.import_orientation_btn.clicked.connect(self.open_diffraction_test_dialog)
+        euler_layout.addRow(self.import_orientation_btn)
+
         # Add euler group to main layout at (0,2)
         layout.addWidget(euler_group, 0, 2)
 
@@ -283,6 +283,30 @@ class InitWindow(QWidget):
             self.file_path_input.setText(file_path)
             # on_cif_file_changed will be triggered by textChanged
 
+    @pyqtSlot()
+    def open_diffraction_test_dialog(self):
+        """Open the diffraction test dialog to import orientation from measurements."""
+        # Gather current lattice parameters
+        lattice_params = {
+            "a": self.a_input.value(),
+            "b": self.b_input.value(),
+            "c": self.c_input.value(),
+            "alpha": self.alpha_input.value(),
+            "beta": self.beta_input.value(),
+            "gamma": self.gamma_input.value(),
+        }
+
+        # Open the dialog
+        dialog = DiffractionTestDialog(lattice_params, self)
+        if dialog.exec_() == DiffractionTestDialog.Accepted:
+            result = dialog.get_result()
+            if result is not None:
+                # Apply the calculated Sample orientation Euler angles
+                self.roll_input.setValue(result["roll"])
+                self.pitch_input.setValue(result["pitch"])
+                self.yaw_input.setValue(result["yaw"])
+                # update_visualization will be triggered by valueChanged signals
+
     def set_lattice_inputs_enabled(self, enabled: bool):
         """Enable/disable lattice parameter inputs (a,b,c,alpha,beta,gamma)."""
         self.a_input.setEnabled(enabled)

advisor/ui/visualizers/HKLScan2DVisualizer.py

@@ -1,6 +1,8 @@
-from matplotlib.backends.backend_qt5agg import FigureCanvasQTAgg as FigureCanvas
-from matplotlib.figure import Figure
 import numpy as np
+from matplotlib.backends.backend_qt5agg import \
+    FigureCanvasQTAgg as FigureCanvas
+from matplotlib.figure import Figure
+from matplotlib.patches import Ellipse
 
 
 class HKLScan2DVisualizer(FigureCanvas):
@@ -222,3 +224,36 @@ class HKLScan2DVisualizer(FigureCanvas):
         except Exception as e:
             print(f"Error in _plot_trajectory_only: {e}")
             return False
+
+    def plot_accessible_area(self, plane_type, h_max, k_max, l_max, message=None):
+        """ plot an ellipse in the plane to represent the accessible area in k-space.
+        
+        Args:
+            plane_type: "HK", "HL", or "KL"
+            h_max: maximum value of the h-axis
+            k_max: maximum value of the k-axis
+            l_max: maximum value of the l-axis
+        """
+        # use matplotlib patches to plot an ellipse in the plane to represent the accessible area in
+        # k-space.
+
+        if plane_type == "HK":
+            x_max = h_max
+            y_max = k_max
+        elif plane_type == "HL":
+            x_max = h_max
+            y_max = l_max
+        elif plane_type == "KL":
+            x_max = k_max
+            y_max = l_max
+
+        ellipse = Ellipse(xy=(0, 0), width=2*x_max, height=2*y_max, angle=0, color='#80e8be', alpha=0.35, edgecolor='none')
+        self.axes.add_patch(ellipse)
+        
+        # put a gray text on the top left corner of the plot
+        if message is not None:
+            self.axes.text(0.02, 0.985, message, color='gray', fontsize=8, transform=self.axes.transAxes, va="top", alpha = 0.65)
+
+        self.axes.text(0,0.1,"accessible area", color='#52a38b', fontsize=8, ha="center")
+        self.draw()
+        return True

{advisor_scattering-0.5.3.dist-info → advisor_scattering-0.9.5.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: advisor-scattering
-Version: 0.5.3
+Version: 0.9.5
 Summary: Advisor-Scattering: Advanced Visual X-ray Scattering Toolkit for Reciprocal-space visualization and calculation
 Author: Xunyang Hong
 License: MIT
@@ -37,6 +37,7 @@ or use the link below to view the demo video.
 - Visualize scattering geometry and unit cells
 - Compute and visualize structure factors in reciprocal space.
 - CIF file drop-in support
+- Import crystal orientation from diffraction test data
 
 
 ## Install
@@ -75,7 +76,8 @@ python -m advisor
 ### 1. Initialization window
 - Enter lattice constants (a, b, c) and angles (alpha, beta, gamma); beam energy auto-updates wavelength/|k|.
 - Optional: drop a CIF to autofill lattice parameters and preview the unit cell.
-- Adjust Euler angles (roll, pitch, yaw) to orient the sample relative to the scattering plane;
+- Adjust Euler angles (roll, pitch, yaw) to orient the lattice/sample relative to the goniometer.
+- **New:** Use **Import from Diffraction Test** to automatically determine Euler angles from known diffraction measurements.
 - Click **Initialize** to load the main interface and pass parameters to all tabs.
 
 ### 2. Scattering Geometry tab

{advisor_scattering-0.5.3.dist-info → advisor_scattering-0.9.5.dist-info}/RECORD

@@ -2,28 +2,30 @@ advisor/__init__.py,sha256=9gmF8qfMHMVLbmvWW_20KkHU5zOCwUmmFHtju21klPQ,103
 advisor/__main__.py,sha256=FueZKRQwCGBKNtk4W_Z9yYpsI0YB5WiVREWyZXmSl8A,124
 advisor/app.py,sha256=52DxOOlZV_NHUzsnuYCCo_cI48D2THKE1m0-1ZVoNvE,1165
 advisor/controllers/__init__.py,sha256=DEzJDUTJcRrbe7ZYnYsQQ3NvnyayNwTafcQmY7aRtrw,198
-advisor/controllers/app_controller.py,sha256=cl7sKgfyz9J2o7RLgP18mExNjU_FDK5rUPrdmI15b1g,2344
+advisor/controllers/app_controller.py,sha256=CGqlhez9467JMZZeMbnbF-HwqwCayoYIfajy4vRBZtE,2433
 advisor/controllers/feature_controller.py,sha256=6_XOck8ipQxbef24y16tCE08q7OUT0gs285d5tF5XRs,642
-advisor/domain/__init__.py,sha256=Lkpnerzg6qHzk-u4jOAU1rg6rYY4iIorIECdOTPd2DY,536
+advisor/domain/__init__.py,sha256=SuMfLp1CJFqrpBE6UeyVe9BWdjbBlcwuHRTBN-UsOzg,733
 advisor/domain/geometry.py,sha256=E8YmecQpBh7PQeJIamOlPo2aBgJSbhyBlrYS02uxFMg,6856
+advisor/domain/orientation.py,sha256=PDPxosByY_Yo7FePUAZLsrN1OcH4_kUiF8TwC5jFGL8,7649
+advisor/domain/orientation_calculator.py,sha256=EunUKxbLecFxmo6xZVEYO4r9OFJVFM-M8V83D0j1xE8,5840
 advisor/domain/unit_converter.py,sha256=D20FvdV7_ilAX7KDPxQ1GDCA6IxdjjcQ2QBiahb3lLI,2085
 advisor/domain/core/__init__.py,sha256=UPDQYo7-5f9Ghx3p6qlwljTLhHsxlGmEl_MvdaHM2Jg,173
-advisor/domain/core/lab.py,sha256=pLA5DhG_LMbJhbEABN53BU0FdTUAZbA38jiPjXzd29g,4871
-advisor/domain/core/lattice.py,sha256=UXxkZG6iHGLXwHPEH6VQLXAg274rD3BTpq4ObDIOxIg,2728
-advisor/domain/core/sample.py,sha256=iMPvQprPGllp6WfwnsESzNode4tujYNbVHhcNL6Uhuk,4105
-advisor/features/__init__.py,sha256=wQYN67pLXVgxmsoG70WJ51BnE9ACUgbpx-G740KHsEA,272
+advisor/domain/core/lab.py,sha256=_IbRVbPvffkM73f41uJ3R43ZeZ6LOxNOrywWz_DDT_8,5129
+advisor/domain/core/lattice.py,sha256=339_veWj1KFTAwuH37-vx5a9wjUfQzJI6MoSxMm8tX8,2757
+advisor/domain/core/sample.py,sha256=zz0qMlpeGHEXmmkoY1GtOBI5-uK4hhOVeLjuje6-Osc,4278
+advisor/features/__init__.py,sha256=Arhqas6uY2uJp58ttNEVap9gRYE0uOVw1dA6gtB9544,330
 advisor/features/scattering_geometry/controllers/__init__.py,sha256=2V9KZMlxjHpsBIdkphveylQgL9z6BV09DaufqQcLX_Y,169
 advisor/features/scattering_geometry/controllers/scattering_geometry_controller.py,sha256=QGcm5_y8EPNYUF_FM9xViVzPJs6qh1dB_OA3fjoKAEg,1076
 advisor/features/scattering_geometry/domain/__init__.py,sha256=BsK0j9-RJiK0-g0qB3DH8qoSqlEZNAPBQb7eXYrg0oU,142
-advisor/features/scattering_geometry/domain/brillouin_calculator.py,sha256=_vpR8T1j1h-agZOlxk4xfpBq1XmbrZsssgookIqYwr0,15620
-advisor/features/scattering_geometry/domain/core.py,sha256=OQ7gZ19XwZPtC3mXukkzlmOiDmgjvKBrVzRNJRi1OuU,20149
+advisor/features/scattering_geometry/domain/brillouin_calculator.py,sha256=XIHIgPg5RBHp25k0RgbFsxZLONESpQehipYCBnsGrj8,17033
+advisor/features/scattering_geometry/domain/core.py,sha256=2JdHNjdl_GnyhOr0iGRMgTK1JlYFg6WA0uWe0mYUgyY,20149
 advisor/features/scattering_geometry/ui/__init__.py,sha256=9Lm-sc1Q3KeQ-0kKJneD10MWuqyDgh29QDAVdHghh1Q,154
-advisor/features/scattering_geometry/ui/scattering_geometry_tab.py,sha256=GHczdi74GxCxo3svF7oBdXrbTilLZ4ODkTuatJrfTkE,29448
+advisor/features/scattering_geometry/ui/scattering_geometry_tab.py,sha256=84ag1_p-Ie7sWP6u3cAw9mGbiLNJwTsAHQD89bmeUK0,29981
 advisor/features/scattering_geometry/ui/components/__init__.py,sha256=OsX27CeUv5gznYXmkZWqeXwcskf4DmxOH6xJ0-cUwDg,358
-advisor/features/scattering_geometry/ui/components/angles_to_hkl_components.py,sha256=l6kPM7b95nvNsp1Eg0kmWIfFPTtmuGQyDol_mnx7lOs,4889
-advisor/features/scattering_geometry/ui/components/hk_angles_components.py,sha256=ZkzRASVeII5dF5_WfwmVBrRwYWTCDNvE05VNa6idxGo,20538
-advisor/features/scattering_geometry/ui/components/hkl_scan_components.py,sha256=JLzbkK1zM8CZm2WZvDyRg-Twwmt46KNKGr1DG7MPfXs,20522
-advisor/features/scattering_geometry/ui/components/hkl_to_angles_components.py,sha256=0J-CXiBCTOoLjFK5-PgY0PjZSG1aU7sYrE-MilJSAEA,15834
+advisor/features/scattering_geometry/ui/components/angles_to_hkl_components.py,sha256=jXV3uLQZ2k_jfDYhTQEXb-nJzJjK7wgcdORfHhe0Wto,4883
+advisor/features/scattering_geometry/ui/components/hk_angles_components.py,sha256=RMR1sY43wJOathWB23XTUV8bvfaJAacMR0HrIhPPnOE,20587
+advisor/features/scattering_geometry/ui/components/hkl_scan_components.py,sha256=norgU88nvxZIhdV6GxWBKZpiGlBpUXwDO8pfOX_mvSs,20573
+advisor/features/scattering_geometry/ui/components/hkl_to_angles_components.py,sha256=sGTKxOEHli18N937LDULMj6VymerCOWhoIksZZi6Ioo,15885
 advisor/features/structure_factor/controllers/__init__.py,sha256=aGyA8cXJ64HfULWo6_6D4azt4Hs8qJ6wH_OW6BClv9Y,158
 advisor/features/structure_factor/controllers/structure_factor_controller.py,sha256=4PBHg8lPXcQA7Tpocu3A3GzGQP2IZP8CNPH6PILHyWw,975
 advisor/features/structure_factor/domain/__init__.py,sha256=lNxY4RcTYCSboXpAWJfib29WqYg6o4jesbNk-Z279rU,159
@@ -49,21 +51,23 @@ advisor/resources/icons/sf_calculator.jpg,sha256=W7e89x2K6np5l200hklRfdh0pkA3SGz
 advisor/resources/icons/sf_calculator.png,sha256=ArnSfIQo8Gc8uWQhpG7DTCBNFcuVGXDIiQ7Yb-x9D_M,44466
 advisor/resources/qss/styles.qss,sha256=R29qftSIvN0AI1UVsLSsHcUImIYGnbbuF_1LvViF3mg,8070
 advisor/ui/__init__.py,sha256=isDNFKHsZq1s8Och-5tHcFC5FAJA653x4r5DYGsVowU,202
-advisor/ui/init_window.py,sha256=pOxGUfKcObnQKcGDKtEbBmQ18yOOfwEY1SxhHO3DRqs,22273
+advisor/ui/init_window.py,sha256=z2AJXf_beZe22q9mWQYo0KZPbm_6oG9Eg2SsL5TdiOQ,23996
 advisor/ui/main_window.py,sha256=I5vCpPPQCwaSag538YPQC_bgarVJGQ1ryuxjWxuMP-0,6170
 advisor/ui/tab_interface.py,sha256=8okMV0NurIyEGxRf-YXHrjftzWyMzXcea3cdt3i1FtE,1180
 advisor/ui/tips.py,sha256=5iP28xJvKBkdgvo3eDD2kzV52FEeT_Sd8ivtWlhi0Xs,742
+advisor/ui/dialogs/__init__.py,sha256=yFeoZOe0euOXeie-fqwJquZ9Vhl8mtszIWg1aunawXI,197
+advisor/ui/dialogs/diffraction_test_dialog.py,sha256=5fI8Ow73YXHCgot1Mq6KZup9EJXoI6hHpsIYHziS_ts,10640
 advisor/ui/utils/__init__.py,sha256=U_IwI_KEtmKLMKw6e2ko7GkUa50-PvkeMFS_6QfHoyg,84
 advisor/ui/utils/readcif.py,sha256=tRuz1WSBr8XWkgf6VUOlS5aTf2LYDi8CY4peJ1_0bjI,4554
-advisor/ui/visualizers/HKLScan2DVisualizer.py,sha256=Q8_MWKiyzrFk4-3S50Ro7_4I_ERbSagG52686lPSuFo,8706
+advisor/ui/visualizers/HKLScan2DVisualizer.py,sha256=cm6HsSLzQr6ocDu7PnrogoiBhdtZ56J2TCFKApPee8Q,10039
 advisor/ui/visualizers/__init__.py,sha256=zSgo7A5nTkdV3hsBuSUjZ2GF-aRBObntR_bkRmMlaJU,524
 advisor/ui/visualizers/coordinate_visualizer.py,sha256=JqHhT5LSr7CLUDtOrzYCpbHSG7GNna2_qptOioiTc0o,7076
 advisor/ui/visualizers/scattering_visualizer.py,sha256=iyjTgy1WbqI7G0BpiJ59CKFCI9c-eJLSFWM31Wi2TBk,10723
 advisor/ui/visualizers/structure_factor_visualizer.py,sha256=Rt9ui7Qv4vvDCWiuIngoYzHJlFVef8M_h3BBRcmuFTc,15866
 advisor/ui/visualizers/structure_factor_visualizer_2d.py,sha256=xA1hrp7pKIfgD1G_Pt-uemHggmKf-7QC94dS-GasZI4,8119
 advisor/ui/visualizers/unitcell_visualizer.py,sha256=gwpMkU1YIu-8zkKVu5bHpyu_iLbzYEYTbVArchNMLOI,21384
-advisor_scattering-0.5.3.dist-info/METADATA,sha256=flwNil7WdTQXXr4pfw32egU2fBC6B7ewfvzcwMLH1Fg,4658
-advisor_scattering-0.5.3.dist-info/WHEEL,sha256=wUyA8OaulRlbfwMtmQsvNngGrxQHAvkKcvRmdizlJi0,92
-advisor_scattering-0.5.3.dist-info/entry_points.txt,sha256=b__0W6TTAPUTc0UIUyHdxvxtsVz025Y-QNrMKzt8b9o,83
-advisor_scattering-0.5.3.dist-info/top_level.txt,sha256=4YoJT7oclQ2yU-4KY0AB36cfAZG9yAI1tJNHrxEioMA,8
-advisor_scattering-0.5.3.dist-info/RECORD,,
+advisor_scattering-0.9.5.dist-info/METADATA,sha256=mRA-dWKW_UPBF_W_Hw1wsgmEkJ4vFE0a-IVVW-YdGyQ,4841
+advisor_scattering-0.9.5.dist-info/WHEEL,sha256=wUyA8OaulRlbfwMtmQsvNngGrxQHAvkKcvRmdizlJi0,92
+advisor_scattering-0.9.5.dist-info/entry_points.txt,sha256=b__0W6TTAPUTc0UIUyHdxvxtsVz025Y-QNrMKzt8b9o,83
+advisor_scattering-0.9.5.dist-info/top_level.txt,sha256=4YoJT7oclQ2yU-4KY0AB36cfAZG9yAI1tJNHrxEioMA,8
+advisor_scattering-0.9.5.dist-info/RECORD,,