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fix wham2d restart using data out of wham-2d bonds

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Daniel Bauer
2018-06-27 11:18:17 +02:00
parent 093581656a
commit 7b3ca36061
1 changed files with 6 additions and 4 deletions
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10
adaptiveumbrella/wham2d.py
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@@ -38,10 +38,12 @@ class WHAM2DRunner(UmbrellaRunner):
print("Not found: {}".format(filepath))
continue
prefix, x, y = file.split("_")
colvar_file = os.path.join(file, 'COLVAR')
out.write("{file}\t{x}\t{y}\t{fc_x}\t{fc_y}\n".format(
file=os.path.join(self.simulation_folder, colvar_file), x=x, y=y, fc_x=self.whamconfig['fc_x'], fc_y=self.whamconfig['fc_y']
))
index = self._get_index_for_lambdas((float(x),float(y)))
if self.sample_list[index] != 0:
colvar_file = os.path.join(file, 'COLVAR')
out.write("{file}\t{x}\t{y}\t{fc_x}\t{fc_y}\n".format(
file=os.path.join(self.simulation_folder, colvar_file), x=x, y=y, fc_x=self.whamconfig['fc_x'], fc_y=self.whamconfig['fc_y']
))
return path