#!/usr/bin/env python
# gui_example.py
#
# Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
# Jan H. Meinke, Sandipan Mohanty
#
# Display the Calpha trace and energy of a Monte Carlo simulation of a protein using Qt4.
import sys
sys.path.append("../../")
import universe
import protein
import algorithms
from PyQt4 import QtCore, QtGui
class CAlphaTraceWidget(QtGui.QWidget):
"""Displays a 2D projection of the Calpha trace of the protein p. The
projection simply drops the z coordinate.
"""
def __init__(self, protein, parent = 0):
"""Initialize the widget.
@param p the protein.Protein to be displayed
@param parent parent widget if applicable.
"""
QtGui.QWidget.__init__(self)
self.protein = protein
self.calphaList = []
for a in self.protein.atoms():
if a.name().lower().strip() == 'ca':
self.calphaList.append(a)
self.centralAtom = self.calphaList[len(self.calphaList) / 2]
def paintEvent(self, event):
"""Draw little circles in the position of the Calpha atoms of p."""
diameter = 2
avgCalphaDistance = 4
zmin = -avgCalphaDistance * len(self.protein)
zmax = avgCalphaDistance * len(self.protein)
self.calphaList.sort(self.atomZSort)
painter = QtGui.QPainter(self)
painter.setRenderHint(QtGui.QPainter.Antialiasing, 1)
painter.translate(self.width() / 2, self.height() / 2)
xscale = 1.5 * self.width() / (avgCalphaDistance * len(self.protein))
yscale = 1.5 * self.height() / (avgCalphaDistance * len(self.protein))
scale = min(xscale, yscale)
painter.scale(scale, scale)
myGradient = QtGui.QRadialGradient(QtCore.QPointF(0, 0), 72)
myGradient.setColorAt(0, QtCore.Qt.white)
myGradient.setColorAt(1, QtCore.Qt.black)
painter.setBrush(QtGui.QBrush(myGradient))
painter.translate(-self.centralAtom.position()[0], -self.centralAtom.position()[1])
for a in self.calphaList:
pos = a.position()
if pos[2] < zmin:
zscale = 0.1
elif pos[2] > zmax:
zscale = 5.0
else:
zscale = (pos[2] - zmin) / (zmax - zmin) * 4.9 + 0.1
painter.save()
painter.translate(pos[0], pos[1])
painter.scale(zscale * diameter / 100, zscale * diameter / 100)
painter.drawEllipse(-50, -50, 100, 100)
painter.restore()
painter.setWorldMatrixEnabled(0)
painter.drawText(5,self.height() -5 , QtCore.QString("E=%s" % self.protein.energy()))
painter.setWorldMatrixEnabled(1)
def atomZSort(self, a, b):
za = a.position()[2]
zb = b.position()[2]
if za < zb:
return -1
elif za > zb:
return 1
else:
return 0
class WorkThread(QtCore.QThread):
def __init__(self, f):
QtCore.QThread.__init__(self)
self.function= f
def run(self):
import os.path
from os import system
for i in range(0, 1000):
print "Performing sweep %s." % i
self.function()
try:
print os.path.getmtime('best.png'), os.path.getmtime('best.pdb')
if os.path.getmtime('best.png') < os.path.getmtime('best.pdb'):
os.system('pymol -c best.pml')
except os.error,e:
os.system('pymol -c best.pml')
self.emit(QtCore.SIGNAL('finishedSweep(int)'), i)
class TemperatureDial(QtGui.QDial):
def __init__(self, Tmin, Tmax):
QtGui.QDial.__init__(self)
self.setMinimum(Tmin)
self.setMaximum(Tmax)
self.setNotchTarget(60)
self.setNotchesVisible(1)
class MainWidget(QtGui.QWidget):
def __init__(self):
QtGui.QWidget.__init__(self)
self.resize(640,480)
self.setWindowTitle("MC Simulation of Protein A (1BDD)")
topLevelLayout = QtGui.QHBoxLayout()
sideBarLayout = QtGui.QVBoxLayout()
self.maxSweeps = 1000
self.myU = universe.Universe()
self.p = protein.Protein('../1bdd.seq')
self.myMC = algorithms.CanonicalMonteCarlo(self.myU, 1, self.maxSweeps)
self.myWorkThread = WorkThread(self.myMC.sweep)
self.labelList = [['E', self.p.energy], ['Rgyr', self.p.rgyr, 0], ['hb' ,self.p.hbond]]
myCAlphaTraceWidget = CAlphaTraceWidget(self.p)
topLevelLayout.addWidget(myCAlphaTraceWidget, 1)
self.createSideBar(sideBarLayout)
topLevelLayout.addLayout(sideBarLayout)
self.setLayout(topLevelLayout)
self.myWorkThread.start()
self.connect(self.myWorkThread, QtCore.SIGNAL("finishedSweep(int)"), self.finishedSweep)
self.connect(self.myWorkThread, QtCore.SIGNAL("finishedSweep(int)"), self.myProgressBar, QtCore.SLOT("setValue(int)"))
def createSideBar(self, sideBarLayout):
myTDial = TemperatureDial(1, 1200)
myTDial.setValue(self.myU.temperature())
sideBarLayout.addWidget(myTDial)
temperatureLabel = QtGui.QLabel("%s" % myTDial.value())
self.connect(myTDial, QtCore.SIGNAL("valueChanged(int)"), temperatureLabel, QtCore.SLOT("setNum(int)"))
self.connect(myTDial, QtCore.SIGNAL("valueChanged(int)"), self.myU.setTemperature)
sideBarLayout.addWidget(temperatureLabel)
sideBarLayout.addStretch(1)
self.labels = {}
for name in self.labelList:
if len(name) > 2:
labelText = "%s: %8.3f" % (name[0], name[1]()[name[2]])
else:
labelText = "%s: %8.3f" % (name[0], name[1]())
self.labels[name[0]] = QtGui.QLabel(labelText)
sideBarLayout.addWidget(self.labels[name[0]])
sideBarLayout.addStretch(2)
self.bestImageLabel = QtGui.QLabel()
self.bestImageLabel.setText('Waiting...')
self.bestImageLabel.setToolTip('Waiting ...')
sideBarLayout.addWidget(self.bestImageLabel)
self.myProgressBar = QtGui.QProgressBar()
self.myProgressBar.setRange(0, self.maxSweeps - 1)
self.myProgressBar.setValue(0)
sideBarLayout.addWidget(self.myProgressBar)
def finishedSweep(self, sweep):
for name in self.labelList:
if len(name) > 2:
labelText = "%s: %8.3f" % (name[0], name[1]()[name[2]])
else:
labelText = "%s: %8.3f" % (name[0], name[1]())
self.labels[name[0]].setText(labelText)
bestPix = QtGui.QPixmap("best.png")
scaledPix = bestPix.scaledToWidth(100)
self.bestImageLabel.setPixmap(scaledPix)
self.bestImageLabel.setToolTip('
E=%s at t=%s' % self.myMC.minimumEnergy())
self.setWindowIcon(QtGui.QIcon(scaledPix))
self.update()
if __name__ == "__main__":
myApp = QtGui.QApplication(sys.argv)
myMain = MainWidget()
myMain.show()
sys.exit(myApp.exec_())