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 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 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 showDialog(self):
fname = QtGui.QFileDialog.getSaveFileName(self, "Save Graphics",
os.getcwd())
if fname != "":
Write.SaveFile(fname).saveGraph(self.x, self.y, self.xlabel,
self.ylabel)
pass;
if nf <= MD_file.getNbTime() and ni < nf :
MD_file.setNf(int(nf))
break;
MD_file.setNf(int(nf))
clear()
elif choice == 3:
try:
fname = saveFile('xyz')
pos = MD_file.getPos()
acell = MD_file.getAcell()
typat = MD_file.getTypat()
znucl = MD_file.getZnucl()
print "Saving File, please wait..."
Write.SaveFile(fname).xyzFormat(pos,acell,typat,znucl)
print fname
print 'File save sucessful!'
except:
print 'Unable to save file'
elif choice == 4:
while j < size_calculation:
choiceQuantitie = 0
name_quantitie=""
if input_file == False:
print " "
print "your options are:"
print " "
print "1 => Total Energy"