fix borders
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@@ -53,19 +53,18 @@ class WHAM2DRunner(UmbrellaRunner):
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""" we need to find dimensions for wham-2d calculations
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that are as small as possible but contain all sampled frames. """
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nonzero = np.nonzero(self.sample_list)
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borders = np.array(
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borders = np.array([
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self._get_lambdas_for_index((nonzero[0].min(), nonzero[1].min())),
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self._get_lambdas_for_index((nonzero[0].max(), nonzero[1].max())))
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self._get_lambdas_for_index((nonzero[0].max(), nonzero[1].max()))
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])
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borders = borders.flatten()
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# increase borders by 1 lambda step from minimal dimensions
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borders[0] -= self.cvs[0][2]
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borders[1] -= self.cvs[1][2]
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borders[2] += self.cvs[0][2]
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borders[3] += self.cvs[1][2]
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return flat
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return borders
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def run_wham2d(self, metafile_path, output_path):
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""" Runs wham-2d with the given parameters. See http://membrane.urmc.rochester.edu/sites/default/files/wham/doc.html """
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