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#!/usr/bin/env python
# -*- coding: utf-8 -*-
"""
Abinit Post Process Application
authors: Martin Alexandre, Vincent Stutzmann
last edited: May 2014
"""
#GUI
import gui.graph as Graph
import gui.conv as Conv
#Utility
import utility.write as Write
import utility.positions as Atom
import utility.analysis as Analysis
try:
from PyQt4 import Qt,QtGui,QtCore
except:
pass;
from numpy import *
#------------------------------------------------------#
#-------------------WINDOWS POSITIONS------------------#
#------------------------------------------------------#
class WinPOS(QtGui.QWidget):
def __init__(self, file,punits, parent = None,name =''):
self.file = file
self.name = name
self.units = punits #Dictionary with the units ans the conversion
self.x = []
self.y = []
self.legend_x = ""
self.legend_y = ""
self.typat = self.file.getTypat()
self.ntypat = max(self.typat)
self.PTOE = Analysis.PeriodicTableElement()
self.initUI(parent) #Creation of postion windows
self.changeMode() #Generation of graphic of position
self.raise_()
def initUI(self, parent):
#-----------------Creation of the windows----------------------------#
QtGui.QWidget.__init__(self, parent)
self.setAttribute(QtCore.Qt.WA_DeleteOnClose)
self.setWindowTitle('Position options')
self.setFixedSize(200, 150)
self.center()
self.layout = QtGui.QGridLayout()
self.setLayout(self.layout)
self.mode1 = QtGui.QLabel("Position :", self)
self.mode1.setFixedWidth(65)
self.sbm1 = QtGui.QComboBox()
self.sbm1.setFixedWidth(95)
self.sbm1.addItem(str('Standard'))
self.sbm1.addItem(str('PBC (cubic only)'))
self.sbm1.addItem(str('Average'))
self.connect(self.sbm1,QtCore.SIGNAL('currentIndexChanged(const QString&)'),self.changeMode)
self.mode2 = QtGui.QLabel("View :", self)
self.mode2.setFixedWidth(45)
self.sbm2 = QtGui.QComboBox()
self.sbm2.setFixedWidth(70)
self.sbm2.addItem(str('XY'))
self.sbm2.addItem(str('XZ'))
self.sbm2.addItem(str('YZ'))
self.connect(self.sbm2,QtCore.SIGNAL('currentIndexChanged(const QString&)'),self.changeMode)
self.lbl3 = QtGui.QLabel("Reduced :", self)
self.lbl3.setFixedWidth(65)
self.sbrel = QtGui.QCheckBox()
self.connect(self.sbrel,QtCore.SIGNAL('clicked()'),self.changeMode)
self.pbClose = QtGui.QPushButton("close")
self.pbClose.setFixedSize(70,20)
self.connect(self.pbClose,QtCore.SIGNAL("clicked()"),QtCore.SLOT('close()'))
self.layout.addWidget(self.mode1 , 1, 0, 1, 1, QtCore.Qt.AlignRight)
self.layout.addWidget(self.sbm1 , 1, 1, 1, 1, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.mode2 , 2, 0, 1, 1, QtCore.Qt.AlignRight)
self.layout.addWidget(self.sbm2 , 2, 1, 1, 1, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.lbl3 , 3, 0, 1, 1, QtCore.Qt.AlignRight)
self.layout.addWidget(self.sbrel , 3, 1, 1, 1, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.pbClose , 7, 0, 1, 2, QtCore.Qt.AlignCenter)
self.show()
#------------------------------------------------------------------------#
def changeMode(self):
mode1 = self.sbm1.currentText()
mode2 = self.sbm2.currentText()
self.marker_size = 2 #Set maker_size to 2 (except average)
self.markerscale = 5 #Set the relative size of legend marker vs original
if self.sbrel.isChecked():
reduced = True
unit = 1 # No Conversion
legend = ""
else:
reduced = False
unit = self.units['Distance'][1]
legend = " ("+str(self.units['Distance'][0])+")"
option = 0
if mode1 == 'Average':
option = 1
self.marker_size = 5 #set marker_size to 5 (better for visualization)
self.markerscale = 2
elif mode1 == 'PBC (cubic only)':
option = 2
for itype in range(1,self.ntypat+1):
indexAtom = array([i for i,x in enumerate(self.typat) if x == itype],dtype=int)
self.pos_conv = Atom.convert_position(self.file,indexAtom,option=option,reduced=reduced)
if mode2 == 'XY':
self.x = self.pos_conv.getX()
self.y = self.pos_conv.getY()
self.legend_x = "x" + legend
self.legend_y = "y" + legend
elif mode2 == 'XZ':
self.x = self.pos_conv.getX()
self.y = self.pos_conv.getZ()
self.legend_x = "x" + legend
self.legend_y = "z" + legend
else :
self.x = self.pos_conv.getY()
self.y = self.pos_conv.getZ()
self.legend_x = "y" + legend
self.legend_y = "z "+ legend
if itype == 1:
try:
self.graphPosition.updatePos(self.x*unit,self.y*unit,\
self.legend_x,\
self.legend_y,\
marker_size=self.marker_size, name = self.name)
except:
self.graphPosition = Graph.graphic(self.x*unit,self.y*unit,\
self.legend_x,\
self.legend_y,\
average=False,point = True,marker='.',\
marker_size=self.marker_size,name = self.name)
else:
self.graphPosition.addPlot(self.x*unit,self.y*unit,\
point=True,marker_size=self.marker_size)
self.legend = []
for i in range(self.ntypat):
self.legend.append(str(self.PTOE.getName(self.file.getZnucl()[i])))
self.graphPosition.addLegend(self.legend,markerscale=self.markerscale)
self.graphPosition.show()
def center(self):
screen = QtGui.QDesktopWidget().screenGeometry()
size = self.geometry()
self.move((screen.width()-size.width())/2, (screen.height()-size.height())/2)
def close(self):
del self.graphPosition
del self
def closeEvent(self, event):
try:
del self.graphPosition
except:
pass
try:
del self
except:
pass
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