Example #1
0
 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()
Example #2
0
 def test_multidomain(self):
     structure=random_avoid(20, CubicLattice(), chain_list=[10,10])
     self.assertIsNotNone(plot_3d(structure))
     self.assertIsNotNone(plot_contact_map(structure))
Example #3
0
 def test_2d(self):
     structure=random_avoid(100, SquareLattice())
     self.assertIsNotNone(plot_2d(structure))
     self.assertIsNotNone(plot_contact_map(structure))