Crystal: fix test for _3d_widget attribute

MonteCarlo: fix tests & add Optimize() function

Author: vincefn

src/pyobjcryst/crystal.py

@@ -68,9 +68,12 @@ def UpdateDisplay(self):
         # test for _3d_widget is a bit ugly, but to correctly implement this we'd need an
         # __init__ function which overrides the 3 different Crystal constructors which
         # could be messy as well.
-        if self.__getattribute__("_3d_widget") is not None:
+        try:
             if self._3d_widget is not None:
                 self._widget_update()
+        except AttributeError:
+            # self._3d_widget does not exist
+            pass
 
     def _display_cif(self, xmin=0, xmax=1, ymin=0, ymax=1, zmin=0, zmax=1, enantiomer=False,
                      full_molecule=True, only_independent_atoms=False):

src/pyobjcryst/globaloptim.py

@@ -26,29 +26,23 @@
 
 class MonteCarlo(MonteCarlo_orig):
 
-    def MultiRunOptimize(self, nb_run: int, nb_step: int, final_cost=0, max_time=-1):
-        # Fix parameters that should not be optimised in a MonterCarlo run
-        self.SetParIsFixed(refpartype_unitcell, True);
-        self.SetParIsFixed(refpartype_scattdata_scale, True);
-        self.SetParIsFixed(refpartype_scattdata_profile, True);
-        self.SetParIsFixed(refpartype_scattdata_corr, True);
-        self.SetParIsFixed(refpartype_scattdata_background, True);
-        self.SetParIsFixed(refpartype_scattdata_radiation, True);
+    def Optimize(self, nb_step: int, final_cost=0, max_time=-1):
+        self._fix_parameters_for_global_optim()
+        super().Optimize(int(nb_step), True, final_cost, max_time)
 
+    def MultiRunOptimize(self, nb_run: int, nb_step: int, final_cost=0, max_time=-1):
+        self._fix_parameters_for_global_optim()
         super().MultiRunOptimize(int(nb_run), int(nb_step), True, final_cost, max_time)
 
     def RunSimulatedAnnealing(self, nb_step: int, final_cost=0, max_time=-1):
-        # Fix parameters that should not be optimised in a MonterCarlo run
-        self.SetParIsFixed(refpartype_unitcell, True);
-        self.SetParIsFixed(refpartype_scattdata_scale, True);
-        self.SetParIsFixed(refpartype_scattdata_profile, True);
-        self.SetParIsFixed(refpartype_scattdata_corr, True);
-        self.SetParIsFixed(refpartype_scattdata_background, True);
-        self.SetParIsFixed(refpartype_scattdata_radiation, True);
-
+        self._fix_parameters_for_global_optim()
         super().RunSimulatedAnnealing(int(nb_step), True, final_cost, max_time)
 
     def RunParallelTempering(self, nb_step: int, final_cost=0, max_time=-1):
+        self._fix_parameters_for_global_optim()
+        super().RunParallelTempering(int(nb_step), True, final_cost, max_time)
+
+    def _fix_parameters_for_global_optim(self):
         # Fix parameters that should not be optimised in a MonterCarlo run
         self.SetParIsFixed(refpartype_unitcell, True);
         self.SetParIsFixed(refpartype_scattdata_scale, True);
@@ -57,7 +51,6 @@ def RunParallelTempering(self, nb_step: int, final_cost=0, max_time=-1):
         self.SetParIsFixed(refpartype_scattdata_background, True);
         self.SetParIsFixed(refpartype_scattdata_radiation, True);
 
-        super().RunParallelTempering(int(nb_step), True, final_cost, max_time)
 
     def UpdateDisplay(self):
         if self.IsOptimizing():

src/pyobjcryst/tests/testglobaloptim.py

@@ -74,28 +74,28 @@ def test_mc_optim(self):
         mc.AddRefinableObj(self.c)
         mc.AddRefinableObj(self.d)
         mc.RandomizeStartingConfig()
-        mc.Optimize(nbSteps=1000, silent=True)
+        mc.Optimize(nb_step=1000)
 
     def test_mc_optim_multi(self):
         mc = MonteCarlo()
         mc.AddRefinableObj(self.c)
         mc.AddRefinableObj(self.d)
         mc.RandomizeStartingConfig()
-        mc.MultiRunOptimize(nbCycle=2, nbSteps=1000, silent=True)
+        mc.MultiRunOptimize(nb_run=2, nb_step=1000)
 
     def test_mc_sa(self):
         mc = MonteCarlo()
         mc.AddRefinableObj(self.c)
         mc.AddRefinableObj(self.d)
         mc.RandomizeStartingConfig()
-        mc.RunSimulatedAnnealing(nbSteps=1000, silent=True)
+        mc.RunSimulatedAnnealing(nb_step=1000)
 
     def test_mc_pt(self):
         mc = MonteCarlo()
         mc.AddRefinableObj(self.c)
         mc.AddRefinableObj(self.d)
         mc.RandomizeStartingConfig()
-        mc.RunParallelTempering(nbSteps=1000, silent=True)
+        mc.RunParallelTempering(nb_step=1000)
 
     # TODO: this is experimental and leads to segfault if testcrystal:testDummyAtom() has been run before (?!)
     # def test_mc_lsq(self):
@@ -113,9 +113,9 @@ def test_mc_set_algo(self):
         mc.AddRefinableObj(self.d)
         mc.RandomizeStartingConfig()
         mc.SetAlgorithmSimulAnnealing(AnnealingSchedule.SMART, 1000.0, 1.0)
-        mc.Optimize(nbSteps=1000, silent=True)
+        mc.Optimize(nb_step=1000)
         mc.SetAlgorithmParallTempering(AnnealingSchedule.SMART, 1000.0, 1.0)
-        mc.Optimize(nbSteps=1000, silent=True)
+        mc.Optimize(nb_step=1000)
 
 
 if __name__ == "__main__":