def displayGraph(self):
res = self.sbres.value()
pdos = Analysis.DOS(self.VACF, res, self.dtion)
y = pdos.getDOS()
x = pdos.getFrequencies()
try:
self.GraphDOS.update(x,
y,
'E (meV)',
"Phonons DOS (1/meV)",
name=self.name,
adjust=True)
except:
self.GraphDOS = Graph.graphic(x,
y,
'E (meV)',
"Phonons DOS (1/meV)",
average=False,
adjust=True,
name=self.name)
self.connect(self.GraphDOS, QtCore.SIGNAL("myCustomizedSignal()"),
self.close)
self.GraphDOS.show()
if self.checkbox.isChecked():
self.addSprectum()
def addSprectum(self):
res = self.sbres.value()
pdos = Analysis.DOS(self.VACF, res, self.dtion)
y = pdos.getSprectumDOS()
x = pdos.getFrequencies()
self.GraphDOS.addPlot(x, y, bar=True)
pdf.print_figure(fname)
print fname
print 'File save sucessful!'
elif choiceQuantitie == 8:
if input_file == False:
res = 0
while res<1 or res>100:
try:
res = input("Choose gaussian width (1-100) : ")
except:
pass
vacf = Analysis.Correlation(MD_file.getVel()).getCorrelationFunction(normalize = True)
pdos = Analysis.DOS(vacf,res,MD_file.getDtion())
y = pdos.getDOS()
x = pdos.getFrequencies()
if choiceformat == 1 or choiceformat == 3:
fname = saveFile('dat',name_quantitie)
Write.SaveFile(fname).saveGraph(x,y,'E (meV)',"Phonons DOS (nm^2/ps)")
print fname
print 'File save sucessful!'
if choiceformat == 2 or choiceformat == 3:
fname = saveFile('pdf',name_quantitie)
pdf = Canvas.Canvas(width=10, height=8, dpi=100,x=x,y=y,pxlbl='E (meV)',pylbl= "Phonons DOS (nm^2/ps)",adjust=True)
pdf.print_figure(str(fname))
print fname
print 'File save sucessful!'