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increase WHAM borders

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daniel
2020-07-06 12:54:22 +02:00
parent 961fa95f61
commit 1ea044ea21
1 changed files with 5 additions and 5 deletions
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10
adaptiveumbrella/wham2d.py
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@@ -58,11 +58,11 @@ class WHAM2DRunner(UmbrellaRunner):
])
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]
# increase borders by 2 lambda step from minimal dimensions
borders[0] -= 2*self.cvs[0][2]
borders[1] -= 2*self.cvs[1][2]
borders[2] += 2*self.cvs[0][2]
borders[3] += 2*self.cvs[1][2]
return borders
def run_wham2d(self, metafile_path, output_path):