bauer/adaptiveumbrella
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Daniel Bauer
2018-06-16 15:29:44 +02:00
parent 8eb49bad8f
commit 4ed7ea9410
1 changed files with 1 additions and 1 deletions
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adaptive_umbrella.py
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@@ -155,6 +155,7 @@ class UmbrellaRunner():
new_frames = self._get_new_frames(self.pmf, root_frames) new_frames = self._get_new_frames(self.pmf, root_frames)
self.num_iterations = 0 self.num_iterations = 0
self.E = self.E_min
# outer main loop: increase E and calculate PMF until E > E_max # outer main loop: increase E and calculate PMF until E > E_max
while True: while True:
@@ -165,7 +166,6 @@ class UmbrellaRunner():
print("Max iterations reached ({})".format(self.max_iterations)) print("Max iterations reached ({})".format(self.max_iterations))
return return
self.E = self.E_min
print("~~~~~~~~~~~~~~~ Iteration {}/{} ~~~~~~~~~~~~~~~~".format(self.num_iterations, self.max_iterations)) print("~~~~~~~~~~~~~~~ Iteration {}/{} ~~~~~~~~~~~~~~~~".format(self.num_iterations, self.max_iterations))
lambdas = dict([(self._get_lambdas_for_index(x), self._get_lambdas_for_index(y)) for x,y in new_frames.items()]) lambdas = dict([(self._get_lambdas_for_index(x), self._get_lambdas_for_index(y)) for x,y in new_frames.items()])