Merge pull request #201 from Lnaden/master

Future-proof NumPy ndarray == None and ndarray != None comparisons
choderalab · Jul 8, 2015 · c711dc1 · c711dc1
2 parents 681406b + 88ee579
commit c711dc1
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Showing 2 changed files with 7 additions and 7 deletions.
diff --git a/pymbar/mbar.py b/pymbar/mbar.py
@@ -237,7 +237,7 @@ def __init__(self, u_kn, N_k, maximum_iterations=10000, relative_tolerance=1.0e-
 
         # If an initial guess of the relative dimensionless free energies is
         # specified, start with that.
-        if initial_f_k != None:
+        if initial_f_k is not None:
             if self.verbose:
                 print("Initializing f_k with provided initial guess.")
             # Cast to np array.
@@ -855,21 +855,21 @@ def computeExpectations(self, A_n, u_kn=None, output='averages', state_dependent
         if not state_dependent:
             if dims==2:
                 A_n = kn_to_n(A_n, N_k=self.N_k)
-                if u_kn != None:
+                if u_kn is not None:
                     if len(np.shape(u_kn)) == 3:
                         u_kn = kln_to_kn(u_kn, N_k=self.N_k)
                     elif len(np.shape(u_kn)) == 2:
                         u_kn = kn_to_n(u_kn, N_k=self.N_k)
         else:
             if dims==3:
                 A_n = kln_to_kn(A_n, N_k=self.N_k)
-                if u_kn != None:
+                if u_kn is not None:
                     if len(np.shape(u_kn)) == 3:
                         u_kn = kln_to_kn(u_kn, N_k=self.N_k)
                     elif len(np.shape(u_kn)) == 2:
                         u_kn = kn_to_n(u_kn, N_k=self.N_k)
 
-        if u_kn == None:
+        if u_kn is None:
             u_kn = self.u_kn
 
         # Retrieve N and K for convenience.
@@ -1136,7 +1136,7 @@ def computeEntropyAndEnthalpy(self, u_kn=None, uncertainty_method=None, verbose=
         if dims==3:
             u_kn = kln_to_kn(u_kn, N_k=self.N_k)
 
-        if u_kn == None:
+        if u_kn is None:
             u_kn = self.u_kn
 
         # Retrieve N and K for convenience.

diff --git a/pymbar/utils.py b/pymbar/utils.py
@@ -67,7 +67,7 @@ def kln_to_kn(kln, N_k = None, cleanup = False):
     # rewrite into kn shape
     [K, L, N_max] = np.shape(kln)
 
-    if N_k == None:
+    if N_k is None:
         # We assume that all N_k are N_max.
         # Not really an easier way to do this without being given the answer.
         N_k = N_max * np.ones([L], dtype=np.int64)
@@ -107,7 +107,7 @@ def kn_to_n(kn, N_k = None, cleanup = False):
     # rewrite into kn shape
     [K, N_max] = np.shape(kn)
 
-    if N_k == None:
+    if N_k is None:
         # We assume that all N_k are N_max.
         # Not really an easier way to do this without being given the answer.
         N_k = N_max*np.ones([K], dtype=np.int64)