fix updated integrators

ICAMS · Sep 6, 2024 · 2c0638a · 2c0638a
1 parent ac6023b
commit 2c0638a
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Showing 2 changed files with 7 additions and 9 deletions.
diff --git a/calphy/alchemy.py b/calphy/alchemy.py
@@ -245,6 +245,7 @@ def run_integration(self, iteration=1):
                                                                                 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} ${flambda}\" screen no file swap.forward_%d.dat"%iteration)
 
         # Thermo output.
         if self.calc.monte_carlo.n_swaps > 0:
@@ -256,8 +257,7 @@ def run_integration(self, iteration=1):
 
         #save the necessary items to a file: first step
         lmp.command("fix             f2 all print 1 \"${dU1} ${dU2} ${flambda}\" screen no file forward_%d.dat"%iteration)
-        lmp.command("run             %d"%self.calc._n_switching_steps)
-
+        lmp.command("run             %d"%self.calc._n_switching_steps)            
 
         #now equilibrate at the second potential
         lmp.command("unfix           f2")
@@ -267,6 +267,7 @@ def run_integration(self, iteration=1):
         #NEW SWAP
         if self.calc.monte_carlo.n_swaps > 0:
             lmp.command("unfix swap")
+            lmp.command("unfix swap2")
 
 
         lmp.command("pair_style      %s"%self.calc._pair_style_with_options[1])
@@ -314,6 +315,7 @@ def run_integration(self, iteration=1):
                                                                                 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)
 
         # Thermo output.
         if self.calc.monte_carlo.n_swaps > 0:

diff --git a/calphy/integrators.py b/calphy/integrators.py
@@ -53,8 +53,7 @@ def integrate_path(calc,
     fwdfilename, 
     bkdfilename,  
     solid=True,
-    composition_integration=False,
-    simple_average=False):
+    composition_integration=False):
     """
     Get a filename with columns du and dlambda and integrate
 
@@ -112,11 +111,8 @@ def integrate_path(calc,
     bdu = bdui - bdur
 
     if composition_integration:
-        if simple_average:
-            pass
-        else:
-            fw = cumtrapz(fdu, flambda, initial=0)
-            bw = cumtrapz(bdu, blambda, initial=0)
+        fw = cumtrapz(fdu, flambda, initial=0)
+        bw = cumtrapz(bdu, blambda, initial=0)
     else:
         fw = np.trapz(fdu, flambda)
         bw = np.trapz(bdu, blambda)