def openWDFile(self):
fname = QtGui.QFileDialog.getOpenFileName(self, 'Open file',
var.path(),
"FILE (*.nc *.HIST *.out)")
#Save the current path
pathFile = str(fname)
var.global_path = pathFile
if fname != "":
fname = fname.replace(' ', '\ ')
if str(fname).find('_OUT.nc') != -1:
TEMP = Read.MolecularDynamicFile(fname)
if TEMP.isGoodFile():
self.files['WD'] = TEMP
self.teWD.setText(str(fname))
self.lblWD.hide()
self.sbWD.hide()
else:
TEMP = Read.outputFile(fname)
if TEMP.isGoodFile():
self.files['WD'] = TEMP
self.teWD.setText(str(fname))
self.lblWD.show()
self.sbWD.show()
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 openFile(choose = 'please choose file (help):'):
while True :
words = commands.getoutput('ls').split()
completer = Completer.Completer(words)
readline.set_completer(completer.complete)
sub = raw_input('Command : ')
if sub == 'ls':
subprocess.call(sub, shell=True)
elif sub == 'pwd':
print commands.getoutput(sub)
elif sub == 'cd ..':
os.chdir('..')
elif sub == 'cd':
os.chdir(commands.getoutput('echo ~/'))
elif sub.find('cd') == 0:
dir_files = sub.replace('cd','').split()
dir_file = str(dir_files[0])
if len(dir_files) > 1 :
for i in range(1,len(dir_files)):
dir_file += ' '+str(dir_files[i])
try:
os.chdir(dir_file)
except:
print 'No such file or directory : '+str(dir_file)
elif (sub.find('.nc')!=-1 or sub.find('HIST')!=-1 or sub.find('out') != -1 ) :
MD_file = Read.MolecularDynamicFile(str(os.getcwd())+'/'+str(sub))
if MD_file.getNameFile() != '':
print '\nloading successful!'
print 'File :' + str(MD_file.getNameFile())+'\n\n'
return MD_file
elif sub == 'clear':
clear()
elif sub == 'quit':
break;
elif (sub == 'help') or (sub == 'help'):
print 'available commands:'
print ' ls '
print ' cd '
print ' pwd '
print ' clear '
print ' quit'
else:
print 'Unknown command'
def clear():
os.system('/usr/bin/clear')
logo()
try:
global MD_file
global units
print 'File :' + str(MD_file.getNameFile())+'\n'
if MD_file.isGoodFile():
showData(MD_file,units)
except:
print "Loading File please wait..."
#Try to read the last output:
MD_file = Read.MolecularDynamicFile("")
if MD_file.isGoodFile():
print 'loading successful!'
print 'File :' + str(MD_file.getNameFile())+'\n\n'
else:
#the last output does'nt exist
print 'Unable to load file,',
MD_file = openFile()
if MD_file == None:
sys.exit(0)
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()
#Main loop:
while i<size_input :
choice = 0
if input_file == True:
input_name=input_data.keys()[i]
if os.path.isfile(input_name):
pass
else:
print "\n!!!WARNING "+input_name+" doesnt exist"
i+=1
continue
MD_file = Read.MolecularDynamicFile(str(input_name))
if (MD_file.getNameFile() != '' and MD_file.isGoodFile()):
print '\nFile :' + str(input_name)
print 'loading successful!\n'
#Set the inial step
if("stepmin" in input_data[input_name]):
try:
ni = int(input_data[input_name]["stepmin"])
except:
ni = 1
if ni >=1 and ni < MD_file.getNbTime():
MD_file.setNi(ni)
else:
ni = 1
MD_file.setNi(ni)
print "Set initial step to "+str(ni)