pele.gui.normalmode_browser

class pele.gui.normalmode_browser.NormalmodeBrowser

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class NormalmodeBrowser(QtWidgets.QMainWindow):

the GUI for exploring normal modes

NormalmodeBrowser.set_coords()

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def set_coords(self, coords, normalmodes=None):

set the coordinates for which the normal modes will be computed

NormalmodeBrowser.on_listNormalmodes_currentItemChanged()

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def on_listNormalmodes_currentItemChanged(self, newsel):

change which normal mode we’re looking at

NormalmodeBrowser.draw_energy_plot()

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def draw_energy_plot(self):

make a plot of the energies and the energies from the harmonic approximation

NormalmodeBrowser.on_actionSave_triggered()

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def on_actionSave_triggered(self, checked=None):

save the normal modes to disk

NormalmodeBrowser.on_actionParameters_triggered()

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def on_actionParameters_triggered(self, checked=None):

open a dialog box to change the parameters