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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,time,commands
import string, math
#GUI
import gui.graph as Graph
import gui.conv as Conv
#Utility
import utility.write as Write
import utility.analysis as Analysis
try:
from PyQt4 import Qt,QtGui,QtCore
except:
pass;
from numpy import *
#----------------------------------------------------------------#
#---------------WINDOWS-MEAN SQUARED DEPLACEMENT-----------------#
#----------------------------------------------------------------#
class winMSD(QtGui.QWidget):
PTOE = Analysis.PeriodicTableElement()
def __init__(self, file, parent = None,name =''):
self.file = file
self.name = name
self.initUI(parent)
self.displayGraph()
self.raise_()
def initUI(self, parent):
#-----------------Creation of the windows----------------------------#
QtGui.QWidget.__init__(self, parent)
self.setAttribute(QtCore.Qt.WA_DeleteOnClose)
self.setWindowTitle(self.name + ' MSD option')
self.setFixedSize(200, 150)
self.center()
self.layout = QtGui.QGridLayout()
self.setLayout(self.layout)
self.lbl1 = QtGui.QLabel(" Atom type 1 :", self)
self.lbl1.setFixedWidth(95)
self.CBox1 = QtGui.QComboBox()
self.CBox1.setFixedWidth(70)
for i in range(len(self.file.getZnucl())):
self.CBox1.addItem(str(self.PTOE.getName(self.file.getZnucl()[i])))
self.connect(self.CBox1,QtCore.SIGNAL('currentIndexChanged(const QString&)'),self.displayGraph)
self.pbClose = QtGui.QPushButton("close")
self.pbClose.setFixedSize(70,20)
self.connect(self.pbClose,QtCore.SIGNAL("clicked()"),QtCore.SLOT('close()'))
self.layout.addWidget(self.lbl1 , 1, 0, 1, 1, QtCore.Qt.AlignRight)
self.layout.addWidget(self.CBox1 , 1, 1, 1, 1, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.pbClose , 7, 0, 1, 2, QtCore.Qt.AlignCenter)
self.show()
#------------------------------------------------------------------------#
def displayGraph(self):
atom = self.CBox1.currentIndex() + 1
self.MeanSquaredDeplacement = Analysis.MSD(self.file,atom)
x = self.MeanSquaredDeplacement.getX()
y = self.MeanSquaredDeplacement.getMSD()
try:
self.graphMSD.update(x,y,'step', "Mean squared deplacement",name = self.name)
self.graphMSD.addPlot(x,linspace(1,1,len(x)))
self.graphMSD.show()
except:
self.graphMSD = Graph.graphic(x,y,'step', "Mean squared deplacement", average=False,name = self.name)
self.connect(self.graphMSD, QtCore.SIGNAL("myCustomizedSignal()"), self.close)
self.graphMSD.show()
def update(self,pfile):
self.file = pfile
atom = self.CBox1.currentIndex() + 1
try:
self.MeanSquaredDeplacement = Analysis.MSD(self.file,atom)
x = self.MeanSquaredDeplacement.getX()
y = self.MeanSquaredDeplacement.getMSD()
self.graphMSD.update(x,y,'step', "Mean squared deplacement",name = self.name)
self.graphMSD.addPlot(x,linspace(1,1,len(x)))
except:
pass
def close(self):
del self.graphMSD
del self
def closeEvent(self, event):
try:
del self.graphMSD
except:
pass
try:
del self
except:
pass
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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