#!/usr/bin/env python # -*- coding: utf-8 -*- """ Abinit Post Process Application author: Martin Alexandre last edited: May 2013 """ import sys,os import string, math from PyQt4 import Qt,QtGui,QtCore from numpy import pi class Conversion(QtGui.QWidget): def __init__(self, parent = None): self.initUI(parent) #Unit by default (from the output files): self.default = {'Pressure':['GPa',1],'Energy':['Ha',1],'Temperature':['K',0],'Volume':["Bohr^3",1],\ 'Distance':["Bohr",1],'Angle':["Degree",1]} #Unit Change: self.units_change = {'Pressure':['GPa',1],'Energy':["Ha",1],'Temperature':['K',0],'Volume':["Bohr^3",1],\ 'Distance':["Bohr",1],'Angle':["Degree",1]} self.setBox(self.default) def initUI(self, parent): #-----------------Creation of the windows----------------------------# QtGui.QWidget.__init__(self, parent) self.setWindowTitle('Units') self.setFixedSize(260, 250) self.center() self.layout = QtGui.QGridLayout() self.setLayout(self.layout) self.pbapply = QtGui.QPushButton("apply") self.pbapply.setFixedSize(70,20) self.pbapply.setEnabled(False) self.connect(self.pbapply,QtCore.SIGNAL("clicked()"),self.apply) self.pbcancel = QtGui.QPushButton("cancel") self.pbcancel.setFixedSize(70,20) self.connect(self.pbcancel,QtCore.SIGNAL("clicked()"),self.cancel) self.pbok = QtGui.QPushButton("ok") self.pbok.setFixedSize(70,20) self.connect(self.pbok,QtCore.SIGNAL("clicked()"),self.ok) self.lble = QtGui.QLabel('energy :') self.lble.setFixedSize(100,20) self.lblDistance = QtGui.QLabel('Distance :') self.lblDistance.setFixedSize(100,20) self.lblvol = QtGui.QLabel('Volume :') self.lblvol.setFixedSize(100,20) self.lblpress = QtGui.QLabel('Pressure :') self.lblpress.setFixedSize(100,20) self.lbltemp = QtGui.QLabel('Temperature :') self.lbltemp.setFixedSize(100,20) self.lblangle = QtGui.QLabel('Angle :') self.lblangle.setFixedSize(100,20) self.CBoxe = QtGui.QComboBox() self.CBoxe.addItem("Ha") self.CBoxe.addItem("eV") self.connect(self.CBoxe,QtCore.SIGNAL('currentIndexChanged(const QString&)'),self.boxChange) self.CBoxe.setFixedSize(100,20) self.CBoxvol = QtGui.QComboBox() self.CBoxvol.addItem("Bohr^3") self.CBoxvol.addItem("Angstrom^3") self.connect(self.CBoxvol,QtCore.SIGNAL('currentIndexChanged(const QString&)'),self.boxChange) self.CBoxvol.setFixedSize(100,20) self.CBoxDistance = QtGui.QComboBox() self.CBoxDistance.addItem("Bohr") self.CBoxDistance.addItem("Angstrom") self.connect(self.CBoxDistance,QtCore.SIGNAL('currentIndexChanged(const QString&)'),self.boxChange) self.CBoxDistance.setFixedSize(100,20) self.CBoxpress = QtGui.QComboBox() self.CBoxpress.addItem("Ha/bohr^3") self.CBoxpress.addItem("GPa") self.connect(self.CBoxpress,QtCore.SIGNAL('currentIndexChanged(const QString&)'),self.boxChange) self.CBoxpress.setFixedSize(100,20) self.CBoxtemp = QtGui.QComboBox() self.CBoxtemp.addItem("K") self.CBoxtemp.addItem("C") self.connect(self.CBoxtemp,QtCore.SIGNAL('currentIndexChanged(const QString&)'),self.boxChange) self.CBoxtemp.setFixedSize(100,20) self.CBoxAngle = QtGui.QComboBox() self.CBoxAngle.addItem("Degree") self.CBoxAngle.addItem("Radian") self.connect(self.CBoxAngle,QtCore.SIGNAL('currentIndexChanged(const QString&)'),self.boxChange) self.CBoxAngle.setFixedSize(100,20) self.layout.addWidget(self.lble , 1, 0, 1, 1, QtCore.Qt.AlignCenter) self.layout.addWidget(self.CBoxe , 1, 1, 1, 2, QtCore.Qt.AlignCenter) self.layout.addWidget(self.lblvol , 2, 0, 1, 1, QtCore.Qt.AlignCenter) self.layout.addWidget(self.CBoxvol , 2, 1, 1, 2, QtCore.Qt.AlignCenter) self.layout.addWidget(self.lblDistance , 3, 0, 1, 1, QtCore.Qt.AlignCenter) self.layout.addWidget(self.CBoxDistance , 3, 1, 1, 2, QtCore.Qt.AlignCenter) self.layout.addWidget(self.lblpress , 4, 0, 1, 1, QtCore.Qt.AlignCenter) self.layout.addWidget(self.CBoxpress, 4, 1, 1, 2, QtCore.Qt.AlignCenter) self.layout.addWidget(self.lbltemp , 5, 0, 1, 1, QtCore.Qt.AlignCenter) self.layout.addWidget(self.CBoxtemp , 5, 1, 1, 2, QtCore.Qt.AlignCenter) self.layout.addWidget(self.lblangle , 6, 0, 1, 1, QtCore.Qt.AlignCenter) self.layout.addWidget(self.CBoxAngle , 6, 1, 1, 2, QtCore.Qt.AlignCenter) self.layout.addWidget(self.pbcancel , 8, 0, 1, 1, QtCore.Qt.AlignCenter) self.layout.addWidget(self.pbapply , 8, 1, 1, 1, QtCore.Qt.AlignCenter) self.layout.addWidget(self.pbok , 8, 2, 1, 1, QtCore.Qt.AlignCenter) #--------------------------------------------------------------------------# def boxChange(self,unit): self.pbapply.setEnabled(True) def setBox(self,units): self.CBoxe.setCurrentIndex(self.CBoxe.findText(units['Energy'][0])) self.CBoxvol.setCurrentIndex(self.CBoxvol.findText(units['Volume'][0])) self.CBoxpress.setCurrentIndex(self.CBoxpress.findText(units['Pressure'][0])) self.CBoxtemp.setCurrentIndex(self.CBoxtemp.findText(units['Temperature'][0])) self.CBoxDistance.setCurrentIndex(self.CBoxDistance.findText(units['Distance'][0])) self.CBoxAngle.setCurrentIndex(self.CBoxAngle.findText(units['Angle'][0])) def ok(self): if self.pbapply.isEnabled(): self.changeUnits() self.emit(QtCore.SIGNAL("myCustomizedSignal(PyQt_PyObject)"),self.units_change) self.hide() else: self.hide() def apply(self): self.changeUnits() self.emit(QtCore.SIGNAL("myCustomizedSignal(PyQt_PyObject)"),self.units_change) self.pbapply.setEnabled(False) def cancel(self): self.hide() def changeUnits(self): #-----------------Conversion value (relative to the self.default)--------------: self.conv = {'eV':27.2113834,'C':273.15,"Ha/bohr^3":1/29421.033e0,"Angstrom^3":0.5291772085936**3,\ "Angstrom":0.5291772085936,"Radian":pi/180} self.units_change['Energy'][0] = str(self.CBoxe.currentText()) self.units_change['Volume'][0] = str(self.CBoxvol.currentText()) self.units_change['Pressure'][0] = str(self.CBoxpress.currentText()) self.units_change['Temperature'][0] = str(self.CBoxtemp.currentText()) self.units_change['Distance'][0] = str(self.CBoxDistance.currentText()) self.units_change['Angle'][0] = str(self.CBoxAngle.currentText()) #---------------Change the energy value--------------------# if self.units_change['Energy'][0] != self.default['Energy'][0]: self.units_change['Energy'][1] = self.conv[self.units_change['Energy'][0]] else : self.units_change['Energy'][1] = self.default['Energy'][1] #-----------------------------------------------------------# #---------------Change the temperature value-----------------# if self.units_change['Temperature'][0] != self.default['Temperature'][0]: self.units_change['Temperature'][1] = self.conv[self.units_change['Temperature'][0]] else : self.units_change['Temperature'][1] = self.default['Temperature'][1] #-----------------------------------------------------------# #---------------Change the Pressure value-----------------# if self.units_change['Pressure'][0] != self.default['Pressure'][0]: self.units_change['Pressure'][1] = self.conv[self.units_change['Pressure'][0]] else : self.units_change['Pressure'][1] = self.default['Pressure'][1] #-----------------------------------------------------------# #---------------Change the Volume value-----------------# if self.units_change['Volume'][0] != self.default['Volume'][0]: self.units_change['Volume'][1] = self.conv[self.units_change['Volume'][0]] else : self.units_change['Volume'][1] = self.default['Volume'][1] #-----------------------------------------------------------# #---------------Change the Distancess value-----------------# if self.units_change['Distance'][0] != self.default['Distance'][0]: self.units_change['Distance'][1] = self.conv[self.units_change['Distance'][0]] else : self.units_change['Distance'][1] = self.default['Distance'][1] #-----------------------------------------------------------# #---------------Change the Angles value-----------------# if self.units_change['Angle'][0] != self.default['Angle'][0]: self.units_change['Angle'][1] = self.conv[self.units_change['Angle'][0]] else : self.units_change['Angle'][1] = self.default['Angle'][1] #-----------------------------------------------------------# def showUnits(self): self.setBox(self.units_change) self.pbapply.setEnabled(False) self.show() def getUnits(self): return self.units_change def center(self): screen = QtGui.QDesktopWidget().screenGeometry() size = self.geometry() self.move((screen.width()-size.width())/2, (screen.height()-size.height())/2)