#!/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