pyqhaGUI.py 文件源码

def OnFitisoEtot(self, event):
        try:

            self.a, self.cov, self.chi = fit_Murn(self.V,self.E)
            print_eos_data(self.V,self.E,self.a,self.chi,"Etot")

            fig1 = plot_EV(self.V,self.E,self.a)                    # plot the E(V) data and the fitting line
            fig1.savefig("figure_1.png")

        except:
            wx.MessageBox("Something wrong while fitting total energies...",
                "", wx.OK | wx.ICON_EXCLAMATION, self)