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proteinMC.py
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proteinMC.py
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#from guiqwt.plot import CurveDialog
#from guiqwt.builder import make
import numpy as np
import pyqtgraph as pg
from qtpy import QtWidgets
from pyqtgraph.dockarea import DockArea, Dock
import chisurf.settings
from chisurf.plots.plotbase import Plot
colors = chisurf.settings.gui['plot']['colors']
color_scheme = chisurf.settings.colors
class ProteinMCPlot(Plot):
name = "Trajectory-Plot"
def __init__(self, fit):
super().__init__(
fit=fit
)
self.trajectory = fit.model
self.source = fit.model
self.layout = QtWidgets.QVBoxLayout(self)
area = DockArea()
self.layout.addWidget(area)
hide_title = chisurf.settings.gui['plot']['hideTitle']
d1 = Dock("RMSD")
d2 = Dock("dRMSD")
d3 = Dock("Energy")
d4 = Dock("FRET")
p1 = pg.PlotWidget()
p2 = pg.PlotWidget()
p3 = pg.PlotWidget()
p4 = pg.PlotWidget()
d1.addWidget(p1)
d2.addWidget(p2)
d3.addWidget(p3)
d4.addWidget(p4)
area.addDock(d1, 'top')
area.addDock(d2, 'right', d1)
area.addDock(d3, 'bottom')
area.addDock(d4, 'right', d3)
# RMSD - Curves
self.rmsd_plot = p1.getPlotItem()
self.drmsd_plot = p2.getPlotItem()
self.energy_plot = p3.getPlotItem()
self.fret_plot = p4.getPlotItem()
lw = chisurf.settings.gui['plot']['line_width']
self.rmsd_curve = self.rmsd_plot.plot(x=[0.0], y=[0.0], pen=pg.mkPen(colors['irf'], width=lw), name='rmsd')
self.drmsd_curve = self.drmsd_plot.plot(x=[0.0], y=[0.0], pen=pg.mkPen(colors['data'], width=lw), name='drmsd')
self.energy_curve = self.energy_plot.plot(x=[0.0], y=[0.0], pen=pg.mkPen(colors['models'], width=lw), name='energy')
self.fret_curve = self.fret_plot.plot(x=[0.0], y=[0.0], pen=pg.mkPen(colors['models'], width=lw), name='fret')
def update_all(self, *args, **kwargs):
rmsd = np.array(self.trajectory.rmsd)
drmsd = np.array(self.trajectory.drmsd)
energy = np.array(self.trajectory.energy)
energy_fret = np.array(self.trajectory.chi2r)
x = list(range(len(rmsd)))
self.rmsd_curve.setData(x=x, y=rmsd)
self.drmsd_curve.setData(x=x, y=drmsd)
self.energy_curve.setData(x=x, y=energy)
self.fret_curve.setData(x=x, y=energy_fret)
# class ProteinMCPlot_Old(Plot):
#
# name = "Trajectory-Plot"
#
# def __init__(self, fit):
# Plot.__init__(self, fit)
# self.layout = QtGui.QVBoxLayout(self)
#
# self.trajectory = fit.models
# self.source = fit.models
#
# # RMSD - Curves
# top_left = QtGui.QFrame(self)
# top_left.setFrameShape(QtGui.QFrame.StyledPanel)
# l = QtGui.QVBoxLayout(top_left)
#
# top_right = QtGui.QFrame(self)
# top_right.setFrameShape(QtGui.QFrame.StyledPanel)
# r = QtGui.QVBoxLayout(top_right)
#
# splitter = QtGui.QSplitter(QtCore.Qt.Horizontal)
# splitter.addWidget(top_left)
# splitter.addWidget(top_right)
#
# self.layout.addWidget(splitter)
#
# win = CurveDialog()
# self.rmsd_plot = win.get_plot()
# self.rmsd_plot.set_titles(ylabel='RMSD')
# self.rmsd_curve = make.curve([], [], color="m", linewidth=1)
# self.rmsd_plot.add_item(self.rmsd_curve)
# l.addWidget(self.rmsd_plot)
#
# win = CurveDialog()
# self.drmsd_plot = win.get_plot()
# self.drmsd_plot.set_titles(ylabel='dRMSD')
# self.drmsd_curve = make.curve([], [], color="r", linewidth=1)
# self.drmsd_plot.add_item(self.drmsd_curve)
# r.addWidget(self.drmsd_plot)
#
# # Energy - Curves
# top_left = QtGui.QFrame(self)
# top_left.setFrameShape(QtGui.QFrame.StyledPanel)
# l = QtGui.QVBoxLayout(top_left)
#
# top_right = QtGui.QFrame(self)
# top_right.setFrameShape(QtGui.QFrame.StyledPanel)
# r = QtGui.QVBoxLayout(top_right)
#
# splitter = QtGui.QSplitter(QtCore.Qt.Horizontal)
# splitter.addWidget(top_left)
# splitter.addWidget(top_right)
#
# self.layout.addWidget(splitter)
#
# win = CurveDialog()
# self.fret_plot = win.get_plot()
# self.fret_plot.set_titles(ylabel='FRET-Energy')
# self.fret_curve = make.curve([], [], color="m", linewidth=1)
# self.fret_plot.add_item(self.fret_curve)
# l.addWidget(self.fret_plot)
#
# win = CurveDialog()
# self.energy_plot = win.get_plot()
# self.energy_plot.set_titles(ylabel='System-Energy')
# self.energy_curve = make.curve([], [], color="g", linewidth=1)
# self.energy_plot.add_item(self.energy_curve)
# r.addWidget(self.energy_plot)
#
# def update_all(self, *args, **kwargs):
#
# rmsd = np.array(self.trajectory.rmsd)
# drmsd = np.array(self.trajectory.drmsd)
# energy = np.array(self.trajectory.energy)
# energy_fret = np.array(self.trajectory.chi2r)
# x = list(range(len(rmsd)))
#
# self.rmsd_curve.set_data(x, rmsd)
# self.drmsd_curve.set_data(x, drmsd)
# self.energy_curve.set_data(x, energy)
# self.fret_curve.set_data(x, energy_fret)
#
# self.energy_plot.do_autoscale()
# self.fret_plot.do_autoscale()
# self.rmsd_plot.do_autoscale()
# self.drmsd_plot.do_autoscale()