add reverse swap

ICAMS · Sep 6, 2024 · 6c5d68f · 6c5d68f
1 parent 2c0638a
commit 6c5d68f
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Showing 2 changed files with 15 additions and 5 deletions.
diff --git a/calphy/alchemy.py b/calphy/alchemy.py
@@ -308,11 +308,20 @@ def run_integration(self, iteration=1):
 
         #add swaps if n_swap is > 0
         if self.calc.monte_carlo.n_swaps > 0:
-            self.logger.info(f'{self.calc.monte_carlo.n_swaps} swap moves are performed between 2 and 1 every {self.calc.monte_carlo.n_steps}')
-            lmp.command("fix  swap all atom/swap %d %d %d %f ke no types 2 1"%(self.calc.monte_carlo.n_steps,
-                                                                                self.calc.monte_carlo.n_swaps,
-                                                                                np.random.randint(1, 10000),
-                                                                                self.calc._temperature))
+            if self.calc.monte_carlo.reverse_swap:
+                self.logger.info(f'{self.calc.monte_carlo.n_swaps} swap moves are performed between 2 and 1 every {self.calc.monte_carlo.n_steps}')
+                lmp.command("fix  swap all atom/swap %d %d %d %f ke no types 2 1"%(self.calc.monte_carlo.n_steps,
+                                                                                    self.calc.monte_carlo.n_swaps,
+                                                                                    np.random.randint(1, 10000),
+                                                                                    self.calc._temperature))
+            else:
+                self.logger.info(f'{self.calc.monte_carlo.n_swaps} swap moves are performed between 1 and 2 every {self.calc.monte_carlo.n_steps}')
+                self.logger.info('note that swaps are not reversed')
+                lmp.command("fix  swap all atom/swap %d %d %d %f ke no types 1 2"%(self.calc.monte_carlo.n_steps,
+                                                                                    self.calc.monte_carlo.n_swaps,
+                                                                                    np.random.randint(1, 10000),
+                                                                                    self.calc._temperature))
+
             lmp.command("variable a equal f_swap[1]")
             lmp.command("variable b equal f_swap[2]")
             lmp.command("fix             swap2 all print 1 \"${a} ${b} ${blambda}\" screen no file swap.backward_%d.dat"%iteration)

diff --git a/calphy/input.py b/calphy/input.py
@@ -88,6 +88,7 @@ def _to_float(val):
 class MonteCarlo(BaseModel, title='Options for Monte Carlo moves during particle swap moves'):
     n_steps: Annotated[int, Field(default=1, gt=0, description='perform swap moves every n_step')]
     n_swaps: Annotated[int, Field(default=0, gt=0, description='number of swap moves to perform')]
+    reverse_swap: Annotated[ bool, Field(default=True)]
 
 class CompositionScaling(BaseModel, title='Composition scaling input options'):
     _input_chemical_composition: PrivateAttr(default=None)