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#!/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)
#----------------------------------------------------------------------------------------------------#
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