#!/usr/bin/env python # -*- coding: utf-8 -*- """ Abinit Post Process Application author: Martin Alexandre last edited: May 2013 """ import sys,os,commands,threading import string, math, re #GUI import gui.graph as Graph import gui.md as MD import gui.gs as GS import gui.elasticConstant as ElasticConstant import gui.conv as Conv import gui.about as About import gui.loading as load #Reading import reading.read as Read #Utility import utility.write as Write import utility.thread as thread import utility.global_variable as var from PyQt4 import Qt,QtGui,QtCore import numpy as np #---------------------------------------------------# #---------------------------------------------------# #----------------MAIN FRAME-------------------------# #---------------------------------------------------# #---------------------------------------------------# class MainFrame(QtGui.QMainWindow): def __init__(self): super(MainFrame, self).__init__() self.conv = Conv.Conversion() self.connect(self.conv, QtCore.SIGNAL("myCustomizedSignal(PyQt_PyObject)"), self.changeUnits) self.units = self.conv.getUnits() self.initUI() def initUI(self): #----------MainFrame parameters----------# self.setWindowTitle("APPA "+var.version) self.setFixedSize(700, 550) self.center() #-------------------------------------# #---------------Creation of menubar----------------------------------# self.open = QtGui.QAction( '&Open', self) self.open.setShortcut('Ctrl+O') self.open.setStatusTip('Open File') self.connect(self.open, QtCore.SIGNAL('triggered()'), self.showDialog) self.close = QtGui.QAction('&Exit', self) self.close.setShortcut('Ctrl+Q') self.close.setStatusTip('Exit application') self.connect(self.close, QtCore.SIGNAL('triggered()'), QtCore.SLOT('close()')) self.save = QtGui.QAction('&Save', self) self.save.setShortcut('Ctrl+S') self.save.setStatusTip('Save simulation data') self.connect(self.save, QtCore.SIGNAL('triggered()'), self.showSave) self.export = QtGui.QAction('E&xport (.xyz)', self) self.export.setShortcut('Ctrl+X') self.export.setStatusTip('Export data to XYZ file') self.connect(self.export, QtCore.SIGNAL('triggered()'), self.showExport) self.menubar = self.menuBar() self.fileMenu1 = self.menubar.addMenu('&File') self.fileMenu1.addAction(self.open) self.fileMenu1.addAction(self.save) self.fileMenu1.addAction(self.export) self.fileMenu1.addAction(self.close) self.ec = QtGui.QAction( '&Elastics constants', self) self.ec.setShortcut('Ctrl+E') self.ec.setStatusTip('Calculation of Elastics constants') self.connect(self.ec, QtCore.SIGNAL('triggered()'), self.showElastics) self.fileMenu2 = self.menubar.addMenu('&Calculation') self.fileMenu2.addAction(self.ec) self.unit = QtGui.QAction( '&Units', self) self.unit.setShortcut('Ctrl+U') self.unit.setStatusTip('change physical units') self.connect(self.unit, QtCore.SIGNAL('triggered()'), self.showConv) self.fileMenu3 = self.menubar.addMenu('&Option') self.fileMenu3.addAction(self.unit) self.about = QtGui.QAction( '&About', self) self.about.setShortcut('Ctrl+A') self.about.setStatusTip('About software') self.connect(self.about, QtCore.SIGNAL('triggered()'), self.showAbout) self.fileMenu3 = self.menubar.addMenu('&APPA') self.fileMenu3.addAction(self.about) #---------------------------------------------------------------------# #----------------Creation of statusBar--------------------# self.setStatusBar(QtGui.QStatusBar()) #---------------------------------------------------------# #-------Creation of CentralWidget-----------------------------------------# self.widget = QtGui.QWidget() self.widget_layout = QtGui.QGridLayout() self.widget.setLayout(self.widget_layout) self.box1 = QtGui.QGroupBox() self.box1layout = QtGui.QGridLayout() self.box1.setLayout(self.box1layout) self.lbltitle = QtGui.QLabel("Abinit Post-Process Application") self.lbltitle.setFont(QtGui.QFont("calibri", 25)) self.lbltitle.setFixedWidth(520); self.box1layout.addWidget(self.lbltitle,1,0) self.tab = QtGui.QTabWidget() self.tab.setTabsClosable (True) self.connect(self.tab,QtCore.SIGNAL('tabCloseRequested (int)'),self.closeTab) self.tab.setTabPosition(1) #----------Try to open the last .nc and .HIST files------------# MD_file = Read.MolecularDynamicFile("") if MD_file.isGoodFile(): self.page1 = MD.Netcdf_MD(MD_file,self.units) self.tab.addTab(self.page1,MD_file.getNameFile()) #----------Try to open the last Ground State file(BETA)--------# #GS_file = Read.outputFile("") #if GS_file.isGoodFile(): # self.page2 = GS.Ouput_GS(GS_file,self.units) # self.tab.addTab(self.page2,str(GS_file.getNameFile())) #Connection of Signal (for the threading): self.connect(self,QtCore.SIGNAL("Reading(PyQt_PyObject)"),self.add) self.widget_layout.addWidget(self.box1,1,0,1,2) self.widget_layout.addWidget(self.tab,2,0,5,2) self.setCentralWidget(self.widget) #------------------------------------------------------------------------# self.show() if self.tab.count() == 0: self.showDialog() #----------------------------------Methods---------------------------------------------# def showDialog(self): path = QtGui.QFileDialog.getOpenFileName(self, 'Open file', var.path(), "FILE (*_HIST *_OUT.nc *.out* *HIST.nc)") pathFile=str(path) var.global_path = pathFile del path if pathFile !="": if pathFile.find(' ') != -1 : #Sometimes the space caracter in the pathfile have to be replace by '\ ' if os.path.exists(pathFile.replace(' ','\ ')): pathFile = pathFile.replace(' ','\ ') #Check the existence of the both Netcdf Files before reading: if ( pathFile.find('_OUT.nc') != -1 and os.path.exists(pathFile.replace('_OUT.nc','_HIST')) )\ or ( pathFile.find('_HIST') != -1 and os.path.exists(pathFile.replace('_OUT.nc','_OUT.nc')) ): self.read = threading.Thread(target=self.read, args=(pathFile,)) self.read.setDaemon(True) self.read.start() del self.read self.progressbar = load.loading(message="Reading output") self.progressbar.show() self.progressbar.raise_() return #Read the ASCII FILE: elif (pathFile.find('.out') != -1): self.read = threading.Thread(target=self.read, args=(pathFile,)) self.read.setDaemon(True) self.read.start() del self.read self.progressbar = load.loading(message="Reading output") self.progressbar.show() self.progressbar.raise_() return #------------BETA------------# # TEMP = Read.outputFile(pathFile) # if TEMP.isGoodFile(): # self.GS_page = GS.Ouput_GS(TEMP,self.units) # self.tab.addTab(self.GS_page,str(TEMP.getNameFile())) # self.tab.setCurrentIndex(self.tab.indexOf(self.GS_page)) # return else: self.showError("This file can't be read by APPA") #The file is not good for appa if (self.goodFile == False): self.showError("This file can't be read by APPA") try: del self.progressbar except: pass; def read(self,pathFile): TEMP = Read.MolecularDynamicFile(pathFile) if TEMP.isGoodFile(): self.emit(QtCore.SIGNAL("Reading(PyQt_PyObject)"), TEMP) try: del self.progressbar except: pass; def add(self,pfile): MD_page = MD.Netcdf_MD(pfile,self.units) self.tab.addTab(MD_page,str(pfile.getNameFile())) self.tab.setCurrentIndex(self.tab.indexOf(MD_page)) return def showElastics(self): self.page3 = ElasticConstant.Elastic() self.tab.addTab(self.page3,"Elastic constant") self.tab.setCurrentIndex(self.tab.indexOf(self.page3)) def showAbout(self): self.aboutPage = About.About() self.aboutPage.raise_() def showSave(self): fname = QtGui.QFileDialog.getSaveFileName(self,"Save Graphics",os.getcwd(), "FILE") if (fname !=""): print 'test'+fname try: Write.SaveFile(fname).saveData(self.tab.currentWidget().getData()) except: self.showError("This file is not correct or no file open") def showExport(self): try: fname = QtGui.QFileDialog.getSaveFileName(self,"Export data",os.getcwd(), "XYZ file (*.xyz)") if (fname !=""): if 'xyz' in fname.split('.'): pass else: fname += '.xyz' pos = (self.tab.currentWidget().getFile()).getXCart() * 0.5291772085936 # Angstrom acell = (self.tab.currentWidget().getFile()).getAcell() * 0.5291772085936 # Angstrom typat = (self.tab.currentWidget().getFile()).getTypat() znucl = (self.tab.currentWidget().getFile()).getZnucl() Write.SaveFile(fname).xyzFormat(pos,acell,typat,znucl) except: self.showError("This file is not molecular dynamics file") def showError(self,perror): QtGui.QMessageBox.critical(self,"Warning",perror) def showConv(self): self.conv.showUnits() self.conv.raise_() def changeUnits(self,punits): self.units = punits for i in range(self.tab.count()): self.tab.widget(i).updateUnits(self.units) def closeTab(self,index): reply = QtGui.QMessageBox.question(self, 'Warning', "Are you sure you want to close?", QtGui.QMessageBox.Yes | QtGui.QMessageBox.No, QtGui.QMessageBox.No) if reply == QtGui.QMessageBox.Yes: try: self.tab.currentWidget().restart() self.tab.currentWidget().closeGraphic() except: pass self.tab.removeTab(index) def closeEvent(self, event): sys.exit(0) event.accept() def center(self): screen = QtGui.QDesktopWidget().screenGeometry() size = self.geometry() self.move((screen.width()-size.width())/2, (screen.height()-size.height())/2) #----------------------------------------------------------------------------------------------------#