#!/usr/bin/env python # -*- coding: utf-8 -*- """ Abinit Post Process Application author: Martin Alexandre last edited: january 2014 """ import sys,os,re import threading #GUI import gui.graph as Graph import gui.vdos as VDOS import gui.rdf as RDF import gui.msd as MSD import gui.netcdf as NETCDF import gui.atom_pos as POS #Reading import reading.read as Read #Utility import utility.analysis as Analysis import utility.write as Write import utility.writeHIST as WriteHIST import utility.global_variable as Var #Fortran code import fortran.math as Math from PyQt4 import Qt,QtGui,QtCore from numpy import linspace,hstack #---------------------------------------------------# #---------------------------------------------------# #----------------MD CLASS---------------------------# #---------------------------------------------------# #---------------------------------------------------# class Netcdf_MD(QtGui.QWidget): #----------------------Constructor---------------------------# #This class show the panel of the Molacular dynamics #Parameters : # - pfile => objet of NetcdfFile # - punits => array with units #You can see the result of your simulation, you can choose the initial and final step. #You also can display severals graphics. def __init__(self, pfile, punits, parent = None): self.file1 = pfile self.ni = self.file1.getNi()#Departure of the dataset self.nf = self.file1.getNf()#End of the dataset self.units = punits #Dictionary with the units ans the conversion QtGui.QWidget.__init__(self, parent) self.layout = QtGui.QGridLayout() self.setLayout(self.layout) self.box2 = QtGui.QGroupBox("Simulation data:") self.box2layout = QtGui.QGridLayout() self.box2.setLayout(self.box2layout) E_tot = self.units['Energy'][1] * Math.average(self.file1.getE_Tot()) deviation = self.file1.getStandardDeviation(self.units['Energy'][1] *self.file1.getE_Tot(), E_tot) strETOT = self.displayData(E_tot,deviation) vol = self.units['Volume'][1] * Math.average(self.file1.getVol()) deviation = self.file1.getStandardDeviation(self.units['Volume'][1] *self.file1.getVol(), vol) strVol = self.displayData(vol,deviation) Temp = self.file1.getTemp() ATemp = Math.average(Temp) - self.units['Temperature'][1] deviation = Math.standard_deviation( Temp - self.units['Temperature'][1] , ATemp) strTemp = self.displayData(ATemp,deviation) Press = Math.average( self.file1.getPress() ) * self.units['Pressure'][1] deviation = Math.standard_deviation(self.units['Pressure'][1] * self.file1.getPress(), Press) strPress = self.displayData(Press,deviation) self.lbl1 = QtGui.QLabel("Number of cell(s) : "+str(self.file1.getNImage()), self) self.lbl2 = QtGui.QLabel("Number of atoms : "+str(self.file1.getNatom()), self) self.lbl3 = QtGui.QLabel("Number of steps : "+str(self.file1.getNbTime()), self) self.lbl4 = QtGui.QLabel("Total Energy ("+str(self.units['Energy'][0])+"): "+strETOT, self) self.lbl5 = QtGui.QLabel("Volume ("+str(self.units['Volume'][0])+"): "+strVol, self) self.lbl6 = QtGui.QLabel("Temperature ("+str(self.units['Temperature'][0])+") : "+strTemp, self) self.lbl7 = QtGui.QLabel("Pressure ("+str(self.units['Pressure'][0])+") : "+strPress, self) self.lbl1.setFixedWidth(300) self.lbl2.setFixedWidth(300) self.lbl3.setFixedWidth(300) self.lbl4.setFixedWidth(300) self.lbl5.setFixedWidth(300) self.lbl6.setFixedWidth(300) self.lbl7.setFixedWidth(300) self.box2layout.addWidget(self.lbl1,1,0) self.box2layout.addWidget(self.lbl2,2,0) self.box2layout.addWidget(self.lbl3,3,0) self.box2layout.addWidget(self.lbl4,4,0) self.box2layout.addWidget(self.lbl5,5,0) self.box2layout.addWidget(self.lbl6,6,0) self.box2layout.addWidget(self.lbl7,7,0) self.box3 = QtGui.QGroupBox("Option") self.box3layout = QtGui.QGridLayout() self.box3.setLayout(self.box3layout) self.lbl3_1 = QtGui.QLabel('Choose the initial and final step\nfor the molecular dynamics :') self.lbl3_1.setFixedSize(300,50) self.lblni = QtGui.QLabel('initial step') self.lblnf = QtGui.QLabel('final step') self.sbni = QtGui.QSpinBox() self.sbnf = QtGui.QSpinBox() self.sbni.setMaximum(self.file1.getNbTime()) self.sbnf.setMaximum(self.file1.getNbTime()) self.sbni.setMinimum(1) self.sbnf.setMinimum(1) self.sbni.setFixedSize(150,20) self.sbnf.setFixedSize(150,20) self.sbni.setValue(self.ni) self.sbnf.setValue(self.nf) self.connect(self.sbni,QtCore.SIGNAL('keyPressed'),self.verifStep) self.connect(self.sbnf,QtCore.SIGNAL('keyPressed'),self.verifStep) self.pbok = QtGui.QPushButton("update") self.pbok.setFixedSize(100,20) self.connect(self.pbok,QtCore.SIGNAL("clicked()"),self.updateStep) self.box3layout.addWidget(self.lbl3_1, 1, 0, 1, 2,QtCore.Qt.AlignCenter) self.box3layout.addWidget(self.lblni, 2, 0, 1, 1,QtCore.Qt.AlignCenter) self.box3layout.addWidget(self.sbni, 2, 1, 1, 1,QtCore.Qt.AlignCenter) self.box3layout.addWidget(self.lblnf, 3, 0, 1, 1,QtCore.Qt.AlignCenter) self.box3layout.addWidget(self.sbnf, 3, 1, 1 , 1,QtCore.Qt.AlignCenter) self.box3layout.addWidget(self.pbok, 4, 0,1,2,QtCore.Qt.AlignCenter) self.box4 = QtGui.QGroupBox("Graphics") self.box4layout = QtGui.QGridLayout() self.box4.setLayout(self.box4layout) self.potentialEnergy = QtGui.QPushButton('Potential Energy', self) self.potentialEnergy.setStatusTip('Show graphic of Potential energy') self.connect(self.potentialEnergy, QtCore.SIGNAL('clicked()'), self.showPotentialEnergy) self.totalEnergy = QtGui.QPushButton('Total Energy', self) self.totalEnergy.setStatusTip('Show graphic of total energy') self.connect(self.totalEnergy, QtCore.SIGNAL('clicked()'), self.showTotalEnergy) self.kineticEnergy = QtGui.QPushButton('Kinetic Energy', self) self.kineticEnergy.setStatusTip('Show graphic of kinetic energy') self.connect(self.kineticEnergy, QtCore.SIGNAL('clicked()'), self.showKineticEnergy) self.temperature = QtGui.QPushButton('Temperature', self) self.temperature.setStatusTip('Show graphic of temperature') self.connect(self.temperature, QtCore.SIGNAL('clicked()'), self.showTemperature) self.pressure = QtGui.QPushButton('Pressure', self) self.pressure.setStatusTip('Show graphic of pressure') self.connect(self.pressure, QtCore.SIGNAL('clicked()'), self.showPressure) self.stress = QtGui.QPushButton('Stress', self) self.stress.setStatusTip('Show graphic of stress') self.connect(self.stress, QtCore.SIGNAL('clicked()'), self.showStress) self.volume = QtGui.QPushButton('Volume', self) self.volume.setStatusTip('Show graphic of volume') self.connect(self.volume, QtCore.SIGNAL('clicked()'), self.showVolume) self.acell = QtGui.QPushButton('Cell', self) self.acell.setStatusTip('Show graphic of cell') self.connect(self.acell, QtCore.SIGNAL('clicked()'), self.showAcell) self.angles = QtGui.QPushButton('Angles', self) self.angles.setStatusTip('Show graphic of Angles') self.connect(self.angles, QtCore.SIGNAL('clicked()'), self.showAngles) self.VAF = QtGui.QPushButton('VACF', self) self.VAF.setStatusTip('Show graphic of Velocity autocorrelation function') self.connect(self.VAF, QtCore.SIGNAL('clicked()'), self.showVAF) self.DOS = QtGui.QPushButton('VDOS', self) self.DOS.setStatusTip('Show graphic of Vibrational Density Of States') self.connect(self.DOS, QtCore.SIGNAL('clicked()'), self.showDOS) self.RDF = QtGui.QPushButton('Topology', self) self.RDF.setStatusTip('Show graphic of Radial Distribution Function') self.connect(self.RDF, QtCore.SIGNAL('clicked()'), self.showRDF) self.position = QtGui.QPushButton('Positions', self) self.position.setStatusTip('Show positions of all the particules for all the step in 2D ') self.connect(self.position, QtCore.SIGNAL('clicked()'), self.showPosition) self.MSD = QtGui.QPushButton('MSD(beta)', self) self.MSD.setStatusTip('Show graphic of Means Squared Displacement(beta)') self.connect(self.MSD, QtCore.SIGNAL('clicked()'), self.showMSD) self.netcdf = QtGui.QPushButton('save netcdf', self) self.netcdf.setStatusTip('Save molecular dynamics in necdf format') self.connect(self.netcdf, QtCore.SIGNAL('clicked()'), self.showNetcdf) self.xyz = QtGui.QPushButton('save .xyz', self) self.xyz.setStatusTip('Save position in .xyz format') self.connect(self.xyz, QtCore.SIGNAL('clicked()'), self.showExport) self.box4layout.addWidget(self.potentialEnergy,1,0) self.box4layout.addWidget(self.totalEnergy,1,1) self.box4layout.addWidget(self.kineticEnergy ,1,2) self.box4layout.addWidget(self.temperature,1,3) self.box4layout.addWidget(self.pressure,1,4) self.box4layout.addWidget(self.stress,1,5) self.box4layout.addWidget(self.volume,2,0) self.box4layout.addWidget(self.acell,2,1) self.box4layout.addWidget(self.angles,2,2) self.box4layout.addWidget(self.VAF,3,0) self.box4layout.addWidget(self.DOS,3,1) self.box4layout.addWidget(self.RDF,3,2) self.box4layout.addWidget(self.MSD,3,3) self.box4layout.addWidget(self.position,2,3) self.box4layout.addWidget(self.netcdf,2,5) self.box4layout.addWidget(self.xyz,3,5) self.layout.addWidget(self.box2,1,0,5,1) self.layout.addWidget(self.box3,1,1,5,1) self.layout.addWidget(self.box4,6,0,1,2) #-------------------------------------------------------------------------# #----------------------------------Method---------------------------------# def setFile(self,pfile): self.file1 = pfile def getFile(self): return self.file1 def closeEvent(self, event): reply = QtGui.QMessageBox.question(self, 'Message', "Are you sure you want to quit?", QtGui.QMessageBox.Yes | QtGui.QMessageBox.No, QtGui.QMessageBox.No) if reply == QtGui.QMessageBox.Yes: sys.exit(0) event.accept() else: event.ignore() def showError(self,perror): QtGui.QMessageBox.critical(self,"Warning",perror) def showMessage(self,pmessage): QtGui.QMessageBox.information(self,"Information",pmessage) def showPotentialEnergy(self): if self.file1.isGoodFile(): x = linspace(self.ni,self.nf-1,self.nf-self.ni)# Temporarily !!! epot = self.file1.getE_pot() * self.units['Energy'][1] self.file1.getNameFile() self.GraphPotentialEnergy = Graph.graphic(x,epot,'Step',"Potential Energy ("+str(self.units['Energy'][0])+")",\ name = self.file1.getNameFile()+" Potential Energy") self.GraphPotentialEnergy.show() else: self.showError("Your NetCDF file is not correct") def showTotalEnergy(self): if self.file1.isGoodFile(): x = linspace(self.ni,self.nf-1,self.nf-self.ni)# Temporarily !!! eTot = self.file1.getE_Tot() * self.units['Energy'][1] self.GraphTotalEnergy = Graph.graphic(x,eTot,'Step',"Total Energy("+str(self.units['Energy'][0])+")",\ name = self.file1.getNameFile()+" Total Energy") self.GraphTotalEnergy.show() else: self.showError("Your NetCDF file is not correct") def showKineticEnergy(self): if self.file1.isGoodFile(): x = linspace(self.ni,self.nf-1,self.nf-self.ni)# Temporarily !!! eKin = self.file1.getE_kin() * self.units['Energy'][1] self.GraphKineticEnergy = Graph.graphic(x,eKin,'Step',"Kinetic Energy ("+str(self.units['Energy'][0])+")",\ name = self.file1.getNameFile() +" kinetic Energy") self.GraphKineticEnergy.show() else: self.showError("Your NetCDF file is not correct") def showTemperature(self): if self.file1.isGoodFile(): x = linspace(self.ni,self.nf-1,self.nf-self.ni)# Temporarily !!! temp = self.file1.getTemp() - self.units['Temperature'][1] self.GraphTemperature = Graph.graphic(x,temp,'Step',"Temperature ("+str(self.units['Temperature'][0])+")",\ name = self.file1.getNameFile() +" Temperature") self.GraphTemperature.show() else: self.showError("Your NetCDF file is not correct") def showPressure(self): if self.file1.isGoodFile(): x = linspace(self.ni,self.nf-1,self.nf-self.ni)# Temporarily !!! pressure = self.file1.getPress() * self.units['Pressure'][1] self.GraphPressure = Graph.graphic(x,pressure,'Step',"Pressure ("+str(self.units['Pressure'][0])+")",\ name = self.file1.getNameFile() +" Pressure") self.GraphPressure.show() else: self.showError("Your NetCDF file is not correct") def showStress(self): if self.file1.isGoodFile(): x = linspace(self.ni,self.nf-1,self.nf-self.ni)# Temporarily !!! st =self.file1.getStress() self.GraphStress= Graph.graphic(x,st * self.units['Pressure'][1],'Step', "Stress ("+str(self.units['Pressure'][0])+")",\ average=False,name = self.file1.getNameFile() +" Stress") self.GraphStress.addLegend([r'$\sigma_1$',r'$\sigma_2$',r'$\sigma_3$',r'$\sigma_4$',r'$\sigma_5$',r'$\sigma_6$']) self.GraphStress.show() def showVolume(self): if self.file1.isGoodFile(): x = linspace(self.ni,self.nf-1,self.nf-self.ni) vol = self.file1.getVol() * self.units['Volume'][1] self.GraphVolume = Graph.graphic(x,vol,'Step',"Volume ("+str(self.units['Volume'][0])+")",\ name = self.file1.getNameFile() +" Volume") self.GraphVolume.show() else: self.showError("Your NetCDF file is not correct") def showAcell(self): if self.file1.isGoodFile(): x = linspace(self.ni,self.nf-1,self.nf-self.ni) acell = self.file1.getAcell() * self.units['Distance'][1] self.GraphAcell = Graph.graphic(x,acell,'Step',"Acell ("+str(self.units['Distance'][0])+")",\ average=False,name = self.file1.getNameFile() +" Distance") self.GraphAcell.addLegend([r'$a$',r'$b$',r'$c$']) self.GraphAcell.show() else: self.showError("Your NetCDF file is not correct") def showVAF(self): if self.file1.isGoodFile(): try: x = linspace(self.ni,self.nf,len(self.vacf)) self.GraphVAF = Graph.graphic(x,self.vacf,'step',"VACF",average=False,name = self.file1.getNameFile() +" VACF") self.GraphVAF.show() except: self.vacf = Analysis.Correlation(self.file1.getVel()).getCorrelationFunction(normalize = True) x = linspace(self.ni,self.nf,len(self.vacf)) self.GraphVAF = Graph.graphic(x,self.vacf,'step',"VACF",average=False,name = self.file1.getNameFile() +" VACF") self.GraphVAF.show() else: self.showError("Your NetCDF file is not correct") def showAngles(self): if self.file1.isGoodFile(): x = linspace(self.ni,self.nf-1,self.nf-self.ni) angles = self.file1.getAngles() * self.units['Angle'][1] self.GraphAngles = Graph.graphic(x,angles,'Step',"Angles ("+str(self.units['Angle'][0])+")",\ average=False,name = self.file1.getNameFile() +" Angles") self.GraphAngles.addLegend([r'$\alpha$',r'$\beta$',r'$\gamma$']) self.GraphAngles.show() else: self.showError("Your NetCDF file is not correct") def showDOS(self): if self.file1.isGoodFile(): try: self.wdos = VDOS.winVDOS(self.vacf,name = self.file1.getNameFile() +" VDOS") except: self.vacf = Analysis.Correlation(self.file1.getVel()).getCorrelationFunction(normalize = True) self.wdos = VDOS.winVDOS(self.vacf,self.file1.getDtion(),name = self.file1.getNameFile() +" VDOS") else: self.showError("Your NetCDF file is not correct") def showRDF(self): if self.file1.isGoodFile(): try: self.rdf.show() self.rdf.raise_() except: self.rdf = RDF.winRDF(self.file1,name = self.file1.getNameFile() +" Radial pair distribution") else: self.showError("Your NetCDF file is not correct") def showMSD(self): if self.file1.isGoodFile(): try: self.msd.show() self.msd.raise_() except: self.msd = MSD.winMSD(self.file1,name = self.file1.getNameFile() +" Mean squared displacement") else: self.showError("Your NetCDF file is not correct") def showPosition(self): if self.file1.isGoodFile(): try: self.pos.show() self.pos.raise_() except: self.pos = POS.WinPOS(self.file1,self.units,name = self.file1.getNameFile() +"Atomic positions") else: self.showError("Your NetCDF file is not correct") def showExport(self): try: fname = QtGui.QFileDialog.getSaveFileName(self,"Export data in xyz format",Var.path(), "XYZ file (*.xyz)") if (fname !=""): if 'xyz' in fname.split('.'): pass else: fname += '.xyz' pos = self.file1.getXCart() * 0.5291772085936 # Angstrom acell = self.file1.getAcell() * 0.5291772085936 # Angstrom typat = self.file1.getTypat() znucl = self.file1.getZnucl() Write.SaveFile(fname).xyzFormat(pos,acell,typat,znucl) self.showMessage("file save in "+ str(fname)) except: self.showError("Unable to save in xyz format ") def showNetcdf(self): if self.file1.isGoodFile(): try: fname = QtGui.QFileDialog.getSaveFileName(self,"Export data in xyz format",Var.path(), "HIST file (*_HIST)") if (fname !=""): if 'HIST' in fname.split('_'): pass else: fname += '_HIST' WriteHIST.writeHIST(self.file1,fname,self.ni,self.nf) self.showMessage("file save in "+ str(fname)) except: self.showError("Unable to save your simulation ") def verifStep(self): if self.file1.isGoodFile(): ni = self.sbni.value() nf = self.sbnf.value() if(ni>nf): self.showError("initial step must be inferior to final step") self.sbni.setValue(self.ni) self.sbnf.setValue(self.nf) return False if(nf==ni): self.showError("final step must be superior to initial step") self.sbni.setValue(self.ni) self.sbnf.setValue(self.nf) return False if((ni == self.ni)and(nf == self.nf)): return False return True else: self.showError("Your NetCDF file is not correct") return False def closeGraphic(self): try: del self.GraphPressure except: pass try: del self.GraphPotentialEnergy except: pass try: del self.GraphTotalEnergy except: pass try: del self.GraphKineticEnergy except: pass try: del self.GraphTemperature except: pass try: del self.GraphStress except: pass try: del self.GraphVAL except: pass try: del self.GraphVol except: pass try: del self.GraphAcell except: pass try: del self.GraphAngles except: pass def updateUnits(self,punits): self.units = punits #-----Change the label and the value:------# self.updateLabel() #---------Change the Graph units:----------# self.updateGraph( units = True ) def updateStep(self): if self.verifStep(): self.file1.setNi(self.sbni.value()) self.file1.setNf(self.sbnf.value()) self.ni = self.sbni.value() self.nf = self.sbnf.value() x = linspace(self.ni,self.nf-1,self.nf-self.ni)# Temporarily !!! #------Change the label :--------# self.updateLabel() #------Change the Graph :--------# self.updateGraph() def updateLabel(self): E_tot = self.units['Energy'][1] * Math.average(self.file1.getE_Tot()) deviation = self.file1.getStandardDeviation(self.units['Energy'][1] *self.file1.getE_Tot(), E_tot) strETOT = self.displayData(E_tot,deviation) vol = self.units['Volume'][1] * Math.average(self.file1.getVol()) deviation = self.file1.getStandardDeviation(self.units['Volume'][1] *self.file1.getVol(), vol) strVol = self.displayData(vol,deviation) Temp = self.file1.getTemp() ATemp = Math.average(Temp) - self.units['Temperature'][1] deviation = Math.standard_deviation( Temp - self.units['Temperature'][1] , ATemp) strTemp = self.displayData(ATemp,deviation) Press = Math.average( self.file1.getPress() ) * self.units['Pressure'][1] deviation = Math.standard_deviation(self.units['Pressure'][1] * self.file1.getPress(), Press) strPress = self.displayData(Press,deviation) self.lbl4.setText("Total Energy ("+str(self.units['Energy'][0])+"): "+strETOT) self.lbl5.setText("Volume ("+str(self.units['Volume'][0])+"): "+strVol) self.lbl6.setText("Temperature ("+str(self.units['Temperature'][0])+") : "+strTemp) self.lbl7.setText("Pressure ("+str(self.units['Pressure'][0])+") : "+strPress) def updateGraph(self,units = False): x = linspace(self.ni,self.nf-1,self.nf-self.ni) # Temporarily !!! try: self.GraphPressure pressure = self.file1.getPress() * self.units['Pressure'][1] self.GraphPressure.update(x,pressure,'Step',"Pressure ("+str(self.units['Pressure'][0])+")",\ name = self.file1.getNameFile()+" Pressure") except: pass try: self.GraphPotentialEnergy epot = self.file1.getE_pot() * self.units['Energy'][1] self.GraphPotentialEnergy.update(x,epot,'Step',"Potential Energy ("+str(self.units['Energy'][0])+")",\ name = self.file1.getNameFile()+" Potential Energy") except: pass try: self.GraphTotalEnergy eTot = self.file1.getE_Tot() * self.units['Energy'][1] self.GraphTotalEnergy.update(x,eTot,'Step',"Total Energy("+str(self.units['Energy'][0])+")",\ name = self.file1.getNameFile()+" Total Energy") except: pass try: self.GraphKineticEnergy eKin = self.file1.getE_kin() * self.units['Energy'][1] self.GraphKineticEnergy.update(x,eKin,'Step',"Kinetic Energy ("+str(self.units['Energy'][0])+")",\ name = self.file1.getNameFile()+" Kinetic Energy") except: pass try: self.GraphTemperature temp = self.file1.getTemp() - self.units['Temperature'][1] self.GraphTemperature.update(x,temp,'Step',"Temperature ("+str(self.units['Temperature'][0])+")",\ name = self.file1.getNameFile()+" Temperature") except: pass try: self.GraphVolume vol = self.file1.getVol() * self.units['Volume'][1] self.GraphVolume.update(x,vol,'Step',"Volume ("+str(self.units['Volume'][0])+")",\ name = self.file1.getNameFile()+" Volume") except: pass try: self.GraphStress st = self.file1.getStress() * self.units['Pressure'][1] self.GraphStress.update(x,st,'Step',"Stress ("+str(self.units['Pressure'][0])+")",name = self.file1.getNameFile()+" Stress") self.GraphStress.addLegend([r'$\sigma_1$',r'$\sigma_2$',r'$\sigma_3$',r'$\sigma_4$',r'$\sigma_5$',r'$\sigma_6$']) except: pass try: self.GraphAcell acell = self.file1.getAcell() * self.units['Distance'][1] self.GraphAcell.update(x,acell,'Step',"Acell ("+str(self.units['Distance'][0])+")",name = self.file1.getNameFile()+" Acell") self.GraphAcell.addLegend([r'$a$',r'$b$',r'$c$']) except: pass try: self.GraphAngles angles = self.file1.getAngles() * self.units['Angle'][1] self.GraphAngles.update(x,angles,'Step',"Angles ("+str(self.units['Angle'][0])+")",name = self.file1.getNameFile()+" Acell") self.GraphAngles.addLegend([r'$\alpha$',r'$\beta$',r'$\gamma$']) except: pass try: # if(units): # self.pos.units = self.units # self.pos.updateGraph() # else: self.pos.file = self.file1 self.changeMode() except: pass try: self.msd.update(self.file1) except: pass try: self.GraphVAF #del self.vacf if (units == False): #The velocity autocorelation will not be update if the units change self.vacf = Analysis.Correlation(self.file1.getVel()).getCorrelationFunction(normalize = True) x = linspace(self.ni,self.nf-1,len(self.vacf))# Temporarily !!! self.GraphVAF.update(x,self.vacf,'step',"VAF",name = self.file1.getNameFile()+" VAF") except: pass def getData(self): data = "" data += self.lbl1.text() + " " + self.lblnbatom.text() +"\n" data += self.lbl2.text() + " " + self.lblNbTime.text() +"\n" data += self.lbl3.text() + " " + self.lblE_tot.text() +"\n" data += self.lbl4.text() + " " + self.lblVol.text() +"\n" data += self.lbl5.text() + " " + self.lblTemp.text() +"\n" data += self.lbl6.text() + " " + self.lblPress.text() +"\n" data += self.lblni.text() + " " + str(self.sbni.value()) +"\n" data += self.lblnf.text() + " " + str(self.sbnf.value()) +"\n" return data def keyPressEvent(self, event): if ((event.key() == 16777220 or event.key() == 16777221)): self.updateStep() #self.closeGraphic() event.accept() def displayData(self,data,deviation): return str("%.4e" %data) + ' +/- ' + str("%.1e" %deviation) # if(abs(data) < 1e-03 and deviation < 1e-03): # return str("%.3g" %data) + ' +/- ' + str("%.2g" %deviation) # if(abs(data) < 1e-03 and deviation > 1e-03): # return str("%.4g" %data) + ' +/- ' + str("%.2g" %deviation) # if(abs(data) > 1e+03 and deviation < 1e-03 ): # return str("%.4g" %data) + ' +/- ' + str("%.2g" %deviation) # if(abs(data) > 1e+03 and deviation > 1e-03 ): # return str("%.4g" %data) + ' +/- ' + str(round(deviation,2)) # if(abs(data) > 1e-03 and deviation < 1e-03 ): # return str(round(data,2)) + ' +/- ' + str("%.2g" %deviation) # if(abs(data) > 1e-03 and deviation > 1e-03 ): # return str(round(data,2)) + ' +/- ' + str(round(deviation,2)) # return ''