Merge pull request #425 from choderalab/patch_maximum_iterations

Forward maximum_iterations from MBAR constructor
choderalab · Aug 12, 2021 · 2d8401f · 2d8401f
2 parents 3c4262c + bbadb5b
commit 2d8401f
Show file tree

Hide file tree

Showing 2 changed files with 2 additions and 1 deletion.
diff --git a/pymbar/mbar.py b/pymbar/mbar.py
@@ -296,6 +296,7 @@ def __init__(self, u_kn, N_k, maximum_iterations=10000, relative_tolerance=1.0e-
         for solver in solver_protocol:
             if 'options' not in solver:
                 solver['options'] = dict()
+                solver['options']['maximum_iterations'] = maximum_iterations
             if 'verbose' not in solver['options']:
                 # should add in other ways to get information out of the scipy solvers, not just adaptive,
                 # which might involve passing in different combinations of options, and passing out other strings.

diff --git a/pymbar/mbar_solvers.py b/pymbar/mbar_solvers.py
@@ -268,7 +268,7 @@ def adaptive(u_kn, N_k, f_k, tol = 1.0e-12, options = None):
     """
     # put the defaults here in case we get passed an 'options' dictionary that is only partial
     options.setdefault('verbose',False)
-    options.setdefault('maximum_iterations',250)
+    options.setdefault('maximum_iterations',10000)
     options.setdefault('print_warning',False)
     options.setdefault('gamma',1.0)