def run(self): structure = self.search.run(self.steps) self.ui.log.append("Lowest energy found: "+str(structure.energy)) if (isinstance(structure.lattice, SquareLattice)): plot_2d(structure, self.ui.widget.canvas.fig) else: plot_3d(structure, self.ui.widget.canvas.fig) self.ui.widget.canvas.draw() plot_contact_map(structure, self.ui.widget_2.canvas.fig) self.ui.widget_2.canvas.draw()
def test_multidomain(self): structure=random_avoid(20, CubicLattice(), chain_list=[10,10]) self.assertIsNotNone(plot_3d(structure)) self.assertIsNotNone(plot_contact_map(structure))
def test_2d(self): structure=random_avoid(100, SquareLattice()) self.assertIsNotNone(plot_2d(structure)) self.assertIsNotNone(plot_contact_map(structure))