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fix borders

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Daniel Bauer
2018-06-25 14:55:39 +02:00
parent 2a71da1059
commit 093581656a
1 changed files with 4 additions and 5 deletions
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adaptiveumbrella/wham2d.py
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@@ -53,19 +53,18 @@ class WHAM2DRunner(UmbrellaRunner):
""" we need to find dimensions for wham-2d calculations """ we need to find dimensions for wham-2d calculations
that are as small as possible but contain all sampled frames. """ that are as small as possible but contain all sampled frames. """
nonzero = np.nonzero(self.sample_list) nonzero = np.nonzero(self.sample_list)
borders = np.array( borders = np.array([
self._get_lambdas_for_index((nonzero[0].min(), nonzero[1].min())), self._get_lambdas_for_index((nonzero[0].min(), nonzero[1].min())),
self._get_lambdas_for_index((nonzero[0].max(), nonzero[1].max()))) self._get_lambdas_for_index((nonzero[0].max(), nonzero[1].max()))
])
borders = borders.flatten() borders = borders.flatten()
# increase borders by 1 lambda step from minimal dimensions # increase borders by 1 lambda step from minimal dimensions
borders[0] -= self.cvs[0][2] borders[0] -= self.cvs[0][2]
borders[1] -= self.cvs[1][2] borders[1] -= self.cvs[1][2]
borders[2] += self.cvs[0][2] borders[2] += self.cvs[0][2]
borders[3] += self.cvs[1][2] borders[3] += self.cvs[1][2]
return flat return borders
def run_wham2d(self, metafile_path, output_path): def run_wham2d(self, metafile_path, output_path):
""" Runs wham-2d with the given parameters. See http://membrane.urmc.rochester.edu/sites/default/files/wham/doc.html """ """ Runs wham-2d with the given parameters. See http://membrane.urmc.rochester.edu/sites/default/files/wham/doc.html """