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#!/usr/bin/env python
# -*- coding: utf-8 -*-
"""
Abinit Post Process Application
author: Martin Alexandre
last edited: May 2013
"""
#!/usr/bin/python
# -*- coding: utf-8 -*-
import sys,os,re
#gui
import button as Button
#Reading
import reading.read as Read
#Utility
import utility.analysis as Analysis
import utility.global_variable as var
from PyQt4 import Qt,QtGui,QtCore
from numpy import linspace,zeros,dot
#---------------------------------------------------#
#---------------------------------------------------#
#----------------ELASTIC CLASS----------------------#
#---------------------------------------------------#
#---------------------------------------------------#
class Elastic(QtGui.QStackedWidget):
def __init__(self, parent = None):
QtGui.QStackedWidget.__init__(self, parent)
self.files = {}
self.te = {}
self.ni = 200
self.initUI()
def initUI(self):
self.page0 = QtGui.QWidget()
self.page0_layout = QtGui.QGridLayout()
self.page0.setLayout(self.page0_layout)
self.lbltitle = QtGui.QLabel("Abinit elastic constant calculation :")
self.lbltitle.setFont(QtGui.QFont("calibri", 25))
self.lbltitle.setFixedWidth(570);
self.lbl1 = QtGui.QLabel("Number of files : ")
self.lbl1.setFixedSize(100,20)
self.sb1 = QtGui.QSpinBox()
self.sb1.setFixedSize(50,20)
self.sb1.setMaximum(6)
self.sb1.setMinimum(1)
self.next1 = QtGui.QPushButton('&next', self)
self.next1.setFixedSize(150,20)
self.connect(self.next1 ,QtCore.SIGNAL("clicked()"),self.createPage1)
self.page0_layout.addWidget(self.lbltitle,1,0,1,2,QtCore.Qt.AlignCenter)
self.page0_layout.addWidget(self.lbl1,2,0,1,1,QtCore.Qt.AlignRight)
self.page0_layout.addWidget(self.sb1,2,1,1,1,QtCore.Qt.AlignLeft)
self.page0_layout.addWidget(self.next1,3,0,1,2,QtCore.Qt.AlignCenter)
self.addWidget(self.page0)
self.setCurrentIndex(self.indexOf(self.page0))
def createPage1(self):
self.nbFiles = self.sb1.value()
try:
self.removeWidget(self.page1)
except:
pass
self.page1 = QtGui.QWidget()
self.page1_layout = QtGui.QGridLayout()
self.page1.setLayout(self.page1_layout)
self.lbl2 = QtGui.QLabel("File without Deformation : ")
self.lbl2.setFixedSize(160,20)
self.teWD = QtGui.QTextEdit()
self.teWD.setReadOnly(True)
self.teWD.setFixedSize(330,36)
self.te['WD'] = self.teWD
self.browseWD = Button.Button('&Browse',0, self)
self.browseWD.setFixedSize(100,20)
self.connect(self.browseWD ,QtCore.SIGNAL("clicked()"),self.openWDFile)
self.page1_layout.addWidget(self.lbl2,0,0,1,1,QtCore.Qt.AlignCenter)
self.page1_layout.addWidget(self.teWD,0,1,1,1,QtCore.Qt.AlignLeft)
self.page1_layout.addWidget(self.browseWD,0,2,1,1,QtCore.Qt.AlignCenter)
self.preview1 = QtGui.QPushButton('&Previous', self)
self.connect(self.preview1 ,QtCore.SIGNAL("clicked()"),self.showPage_0)
self.preview1.setFixedSize(130,20)
self.next2 = QtGui.QPushButton('&next', self)
self.next2.setFixedSize(130,20)
self.connect(self.next2 ,QtCore.SIGNAL("clicked()"),self.verif_page1)
for i in range(self.nbFiles-1):
globals()['a%s' % i] = QtGui.QLabel("Deformation "+str(i+1)+ " : ")
globals()['a%s' % i].setFixedSize(160,20)
globals()['b%s' % i] = QtGui.QTextEdit()
globals()['b%s' % i].setFixedSize(330,36)
globals()['b%s' % i].setReadOnly(True)
globals()['c%s' % i] = Button.Button('&Browse',i,parent=self)
globals()['c%s' % i].setFixedSize(100,20)
self.te[i] = globals()['b%s' % i]
self.connect(globals()['c%s' % i] ,QtCore.SIGNAL("clicked()"),globals()['c%s' % i].clic)
self.connect(globals()['c%s' % i] ,QtCore.SIGNAL("change(int)"),self.openFile)
self.page1_layout.addWidget(globals()['a%s' % i],i+1,0,QtCore.Qt.AlignCenter)
self.page1_layout.addWidget(globals()['b%s' % i],i+1,1,QtCore.Qt.AlignCenter)
self.page1_layout.addWidget(globals()['c%s' % i],i+1,2,QtCore.Qt.AlignCenter)
self.lblWD = QtGui.QLabel("Dataset without Deformation : ")
self.lblWD.setFixedSize(190,20)
self.sbWD = QtGui.QSpinBox()
self.sbWD.setValue(-1)
self.sbWD.setFixedSize(70,20)
self.sbWD.setMinimum(1)
self.lblWD.hide()
self.sbWD.hide()
self.page1_layout.addWidget(self.lblWD,self.nbFiles,0,1,1,QtCore.Qt.AlignRight)
self.page1_layout.addWidget(self.sbWD,self.nbFiles,1,1,2,QtCore.Qt.AlignLeft)
self.page1_layout.addWidget(self.preview1,self.nbFiles+1,1,1,1,QtCore.Qt.AlignRight)
self.page1_layout.addWidget(self.next2,self.nbFiles+1,2,1,1,QtCore.Qt.AlignLeft)
self.addWidget(self.page1)
self.showPage_1()
def createPage3(self):
self.page2 = QtGui.QWidget()
self.page2_layout = QtGui.QGridLayout()
self.page2.setLayout(self.page2_layout)
self.lblni = QtGui.QLabel('initial step : ')
self.lblni.setFixedSize(70,20)
self.sbni = QtGui.QSpinBox()
self.sbni.setMinimum(1)
self.sbni.setMaximum(self.maxNi())
self.sbni.setFixedSize(70,20)
self.sbni.setValue(self.ni)
self.connect(self.sbni ,QtCore.SIGNAL("valueChanged(int)"),self.refresh_page3)
self.preview2 = QtGui.QPushButton('&previous', self)
self.preview2.setFixedSize(150,20)
self.connect(self.preview2 ,QtCore.SIGNAL("clicked()"),self.showPage_1)
self.elasticC = Analysis.elasticCalculation(self.files,self.ni,self.sbWD.value()-1).getElasticsConstants()
if len(self.elasticC) == 0 :
self.showPage_1()
return
i = 1
j = 0
for key in self.elasticC:
globals()['a%s' % key] = QtGui.QLabel(str(key)+ "(GPa) : ")
globals()['a%s' % key].setFixedSize(70,20)
globals()['b%s' % key] = QtGui.QTextEdit()
globals()['b%s' % key].setFixedSize(100,30)
globals()['b%s' % key].setReadOnly(True)
globals()['b%s' % key].setText(str(round(self.elasticC[key],2)))
self.page2_layout.addWidget(globals()['a%s' % key],i,j,QtCore.Qt.AlignRight)
self.page2_layout.addWidget(globals()['b%s' % key],i,j+1,QtCore.Qt.AlignLeft)
if j == 4:
j = 0
i += 1
else :
j += 2
if self.nbFiles > 1:
self.page2_layout.addWidget(self.lblni,i+1,0,1,3,QtCore.Qt.AlignRight)
self.page2_layout.addWidget(self.sbni,i+1,3,1,3,QtCore.Qt.AlignLeft)
self.page2_layout.addWidget(self.preview2,i+2,0,1,6,QtCore.Qt.AlignCenter)
self.addWidget(self.page2)
self.setCurrentIndex(self.indexOf(self.page2))
def showPage_1(self):
self.setCurrentIndex(self.indexOf(self.page1))
def showPage_0(self):
self.setCurrentIndex(self.indexOf(self.page0))
def verif_page1(self):
if len(self.files) == self.nbFiles:
if len(self.files) == 1 :
val = self.sbWD.value()
try:
if val > self.files['WD'].getNbDataset():
print 'error, dataset number'
return
except :
print 'error, no dataset in this file'
return
self.createPage3()
else:
self.createPage3()
return
else:
print 'error, not enough files'
def type(self,fic):
try:
fic.getNbDataSet()
return 'GS'
except:
return 'MD'
def refresh_page3(self):
try:
self.ni = self.sbni.value()
self.elasticC = Analysis.elasticCalculation(self.files,self.ni,self.sbWD.value()-1).getElasticsConstants()
for key in self.elasticC:
globals()['b%s' % key].setText(str(round(self.elasticC[key],2)))
except:
pass
def openWDFile(self):
fname = QtGui.QFileDialog.getOpenFileName(self, 'Open file', var.path(), "FILE (*.nc *.HIST *.out)")
#Save the current path
pathFile=str(fname)
var.global_path = pathFile
if fname !="":
fname = fname.replace(' ','\ ')
if str(fname).find('_OUT.nc') != -1 :
TEMP = Read.MolecularDynamicFile(fname)
if TEMP.isGoodFile():
self.files['WD']=TEMP
self.teWD.setText(str(fname))
self.lblWD.hide()
self.sbWD.hide()
else:
TEMP = Read.outputFile(fname)
if TEMP.isGoodFile():
self.files['WD']=TEMP
self.teWD.setText(str(fname))
self.lblWD.show()
self.sbWD.show()
def openFile(self,num):
fname = QtGui.QFileDialog.getOpenFileName(self, 'Open file',var.path(), "FILE (*.nc .HIST *.out)")
#Save the current path
pathFile=str(fname)
var.global_path = pathFile
if fname !="":
fname = fname.replace(' ','\ ')
if str(fname).find('_OUT.nc') != -1 :
TEMP = Read.MolecularDynamicFile(fname)
if TEMP.isGoodFile():
self.files[num]=TEMP
self.te[num].setText(str(fname))
self.lblWD.hide()
self.sbWD.hide()
else:
TEMP = Read.outputFile(fname)
if TEMP.isGoodFile():
self.files[num]=TEMP
self.te[num].setText(str(fname))
self.lblWD.show()
self.sbWD.show()
def maxNi(self):
try:
val = len(self.files['WD'].getStress())
for i in range(len(self.files)-1):
val2 = len(self.files[i].getStress())
if (val > val2):
val = val2
return val
except:
return 1
def goodFiles(self):
for i in range(len(self.files)-1):
if self.files[i].isGoodFile() == False:
return False
return True
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