fix borders

This commit is contained in:
Daniel Bauer
2018-06-25 14:55:39 +02:00
parent 2a71da1059
commit 093581656a

View File

@@ -53,19 +53,18 @@ class WHAM2DRunner(UmbrellaRunner):
""" we need to find dimensions for wham-2d calculations
that are as small as possible but contain all sampled frames. """
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].max(), nonzero[1].max())))
self._get_lambdas_for_index((nonzero[0].max(), nonzero[1].max()))
])
borders = borders.flatten()
# increase borders by 1 lambda step from minimal dimensions
borders[0] -= self.cvs[0][2]
borders[1] -= self.cvs[1][2]
borders[2] += self.cvs[0][2]
borders[3] += self.cvs[1][2]
return flat
return borders
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 """