pyrmcmon 0.1.0__tar.gz

pyrmcmon-0.1.0/PKG-INFO

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+Metadata-Version: 2.3
+Name: pyrmcmon
+Version: 0.1.0
+Summary: Add your description here
+Author: ccoverstreet
+Author-email: ccoverstreet <cale.overstreet@gmail.com>
+Requires-Dist: matplotlib>=3.10.9
+Requires-Dist: pyqt6>=6.11.0
+Requires-Dist: pyqtgraph>=0.14.0
+Requires-Python: >=3.14
+Description-Content-Type: text/markdown
+

pyrmcmon-0.1.0/pyproject.toml

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+[project]
+name = "pyrmcmon"
+version = "0.1.0"
+description = "Add your description here"
+readme = "README.md"
+authors = [
+    { name = "ccoverstreet", email = "cale.overstreet@gmail.com" }
+]
+requires-python = ">=3.14"
+dependencies = [
+    "matplotlib>=3.10.9",
+    "pyqt6>=6.11.0",
+    "pyqtgraph>=0.14.0",
+]
+
+[project.scripts]
+pyrmcmon = "pyrmcmon:__main__.main"
+
+[build-system]
+requires = ["uv_build>=0.10.9,<0.11.0"]
+build-backend = "uv_build"

pyrmcmon-0.1.0/src/pyrmcmon/__init__.py

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+def main() -> None:
+    print("Hello from pyrmcmon!")

pyrmcmon-0.1.0/src/pyrmcmon/__main__.py

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+import sys
+from PyQt6.QtWidgets import QApplication
+import pyrmcmon.gui as prm
+
+
+
+
+def main():
+    app = QApplication(sys.argv)
+    window = prm.MainWindow()
+
+    window.show()
+
+    app.exec()
+
+

pyrmcmon-0.1.0/src/pyrmcmon/gui.py

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+import sys
+import os
+
+from PyQt6.QtCore import (pyqtSignal, pyqtSlot)
+from PyQt6.QtWidgets import QApplication, QWidget, QMainWindow, QPushButton, QLabel, QHBoxLayout, QTabWidget, QVBoxLayout, QFileDialog
+import pyqtgraph as pg
+from dataclasses import dataclass
+import numpy as np
+from matplotlib.backends.backend_qtagg import FigureCanvasQTAgg, NavigationToolbar2QT
+from matplotlib.backends.backend_qtagg import FigureCanvas
+from matplotlib.figure import Figure
+
+def get_dir_and_stem(file):
+    dirname = os.path.dirname(file)
+    stem = os.path.splitext(os.path.basename(file))[0]
+
+    return (dirname, stem)
+
+class MainWindow(QMainWindow):
+    def __init__(self):
+        super().__init__()
+
+        self.setWindowTitle("PyRMCMon")
+
+        self.container = QWidget()
+
+        self.hbox = QHBoxLayout()
+
+        self.controls = ControlPane()
+        self.hbox.addWidget(self.controls)
+
+        self.tabs = QTabWidget()
+
+        self.SQTab = SQTab()
+        self.PartialSQTab = PartialSQTab()
+        self.BraggTab = BraggTab()
+        self.PDFTab = PDFTab()
+        self.PartialPDFTab = PartialPDFTab()
+        self.tabs.addTab(self.SQTab, "S(Q)")
+        self.tabs.addTab(self.PartialSQTab, "S(Q) Partials")
+        self.tabs.addTab(self.BraggTab, "Bragg")
+        self.tabs.addTab(self.PDFTab, "PDF")
+        self.tabs.addTab(self.PartialPDFTab, "PDF Partials")
+
+        self.hbox.addWidget(self.tabs)
+
+        self.container.setLayout(self.hbox)
+
+        self.controls.rmc_file_selected.connect(self.handle_rmc_file_selected)
+        self.controls.rmc_file_selected.connect(self.SQTab.plot_rmc)
+        self.controls.rmc_file_selected.connect(self.PartialSQTab.plot_rmc)
+        self.controls.rmc_file_selected.connect(self.BraggTab.plot_rmc)
+        self.controls.rmc_file_selected.connect(self.PDFTab.plot_rmc)
+        self.controls.rmc_file_selected.connect(self.PartialPDFTab.plot_rmc)
+
+        self.setCentralWidget(self.container)
+
+
+    @pyqtSlot(str)
+    def handle_rmc_file_selected(self, filename):
+        print(f"RMC file selected: {filename}")
+
+class ControlPane(QWidget):
+    rmc_file_selected = pyqtSignal(str)
+
+    def __init__(self):
+        super().__init__()
+
+        self.vbox = QVBoxLayout()
+
+        self.select_button = QPushButton("Select RMC .dat file")
+        self.select_button.clicked.connect(self.select_rmc_dat_file)
+        self.vbox.addWidget(self.select_button)
+
+        self.rmc_file = ""
+
+        self.setLayout(self.vbox)
+
+    def select_rmc_dat_file(self):
+        file = QFileDialog.getOpenFileName(self, "Select RMC .dat file")
+
+        # No file selected
+        if file[0] == "":
+            return
+
+        self.rmc_file = file[0]
+        self.rmc_file_selected.emit(self.rmc_file)
+
+
+class MplCanvas(FigureCanvas):
+    def __init__(self, parent=None, width=5, height=4, dpi=100):
+        fig = Figure()
+        self.fig = fig
+        self.axes = fig.add_subplot(111)
+        super().__init__(fig)   
+
+    def update_plot(self):
+        self.fig.canvas.draw()
+        self.fig.canvas.flush_events()
+        
+class PlotWidget(QWidget):
+    def __init__(self):
+        super().__init__()
+
+        self.canvas = MplCanvas()
+        self.fig = self.canvas.fig
+        self.axes = self.canvas.axes
+        self.toolbar = NavigationToolbar2QT(self.canvas)
+
+        layout = QVBoxLayout()
+
+        layout.addWidget(self.toolbar)
+        layout.addWidget(self.canvas)
+        self.setLayout(layout)
+
+    def update_plot(self):
+        self.canvas.update_plot()
+
+class SQTab(QWidget):
+    def __init__(self):
+        super().__init__()
+
+        self.layout = QHBoxLayout()
+
+        self.plot = PlotWidget()
+        self.layout.addWidget(self.plot)
+
+        self.setLayout(self.layout)
+
+    @pyqtSlot(str)
+    def plot_rmc(self, file):
+        dirname, stem = get_dir_and_stem(file)
+        SQ1_filename = f"{dirname}/{stem}_SQ1.csv"
+        self.data = np.genfromtxt(SQ1_filename, delimiter=",")
+
+        self.plot.axes.clear()
+        self.plot.axes.plot(self.data[:, 0], self.data[:, 2], label="Data",
+                            color="k")
+        self.plot.axes.plot(self.data[:, 0], self.data[:, 1], label="RMC",
+                            color="tab:red", ls="--")
+        self.plot.axes.set_xlabel(r"Q [$\AA^{-1}$]", fontsize=16)
+        self.plot.axes.set_ylabel(r"S(Q)", fontsize=16)
+        self.plot.axes.legend()
+        
+        self.plot.update_plot()
+
+
+class PartialSQTab(QWidget):
+    def __init__(self):
+        super().__init__()
+
+        self.layout = QHBoxLayout()
+
+        self.plot = PlotWidget()
+        self.layout.addWidget(self.plot)
+
+        self.setLayout(self.layout)
+
+    @pyqtSlot(str)
+    def plot_rmc(self, file):
+        dirname, stem = get_dir_and_stem(file)
+        filename = f"{dirname}/{stem}_SQ1partials.csv"
+        self.data = np.genfromtxt(filename, delimiter=",", skip_header=1)
+
+        header = []
+        with open(filename) as f:
+            for line in f:
+                header = line.replace("\n", "").split(",")
+                break
+
+        self.plot.axes.clear()
+
+        for i in range(1, len(header)):
+            self.plot.axes.plot(self.data[:, 0], self.data[:, i], label=header[i])
+
+        self.plot.axes.set_xlabel(r"Q [$\AA^{-1}$]", fontsize=16)
+        self.plot.axes.set_ylabel(r"S(Q)", fontsize=16)
+        self.plot.axes.legend()
+
+        self.plot.update_plot()
+
+
+
+class BraggTab(QWidget):
+    def __init__(self):
+        super().__init__()
+
+        self.layout = QHBoxLayout()
+
+        self.plot = PlotWidget()
+        self.layout.addWidget(self.plot)
+
+        self.setLayout(self.layout)
+
+    @pyqtSlot(str)
+    def plot_rmc(self, file):
+        dirname, stem = get_dir_and_stem(file)
+        SQ1_filename = f"{dirname}/{stem}_bragg.csv"
+        self.data = np.genfromtxt(SQ1_filename, delimiter=",")
+
+        self.plot.axes.clear()
+        self.plot.axes.plot(self.data[:, 0], self.data[:, 2], label="Data",
+                            color="k")
+        self.plot.axes.plot(self.data[:, 0], self.data[:, 1], label="RMC",
+                            color="tab:red", ls="--")
+        self.plot.axes.set_xlabel(r"TOF or 2$\theta$", fontsize=16)
+        self.plot.axes.set_ylabel(r"Intensity", fontsize=16)
+        self.plot.axes.legend()
+        
+        self.plot.update_plot()
+
+
+class PDFTab(QWidget):
+    def __init__(self):
+        super().__init__()
+
+        self.layout = QHBoxLayout()
+
+        self.plot = PlotWidget()
+        self.layout.addWidget(self.plot)
+
+        self.setLayout(self.layout)
+
+    @pyqtSlot(str)
+    def plot_rmc(self, file):
+        dirname, stem = get_dir_and_stem(file)
+        filename = f"{dirname}/{stem}_PDF1.csv"
+        self.data = np.genfromtxt(filename, delimiter=",")
+
+        self.plot.axes.clear()
+        self.plot.axes.plot(self.data[:, 0], self.data[:, 2], label="Data",
+                            color="k")
+        self.plot.axes.plot(self.data[:, 0], self.data[:, 1], label="RMC",
+                            color="tab:red", ls="--")
+        self.plot.axes.set_xlabel(r"r [$\AA$]", fontsize=16)
+        self.plot.axes.set_ylabel(r"G(r), D(r), or T(r)", fontsize=16)
+        self.plot.axes.legend()
+        
+        self.plot.update_plot()
+
+class PartialPDFTab(QWidget):
+    def __init__(self):
+        super().__init__()
+
+        self.layout = QHBoxLayout()
+
+        self.plot = PlotWidget()
+        self.layout.addWidget(self.plot)
+
+        self.setLayout(self.layout)
+
+    @pyqtSlot(str)
+    def plot_rmc(self, file):
+        dirname, stem = get_dir_and_stem(file)
+        filename = f"{dirname}/{stem}_PDFpartials.csv"
+        self.data = np.genfromtxt(filename, delimiter=",", skip_header=1)
+
+        header = []
+        with open(filename) as f:
+            for line in f:
+                header = line.replace("\n", "").split(",")
+                break
+
+        self.plot.axes.clear()
+
+        for i in range(1, len(header)):
+            self.plot.axes.plot(self.data[:, 0], self.data[:, i], label=header[i])
+
+        self.plot.axes.set_xlabel(r"r [$\AA$]", fontsize=16)
+        self.plot.axes.set_ylabel(r"G(r), D(r), or T(r)", fontsize=16)
+        self.plot.axes.legend()
+
+        self.plot.update_plot()