bauer/adaptiveumbrella
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skip wham if already exists

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daniel
2020-07-28 12:19:48 +02:00
parent 1ea044ea21
commit b2ba8b8c66
2 changed files with 4 additions and 2 deletions
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2
adaptiveumbrella/__init__.py
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@@ -3,4 +3,4 @@ from .runner import UmbrellaRunner
from .wham2d import WHAM2DRunner from .wham2d import WHAM2DRunner
__all__ = ['AdaptiveUmbrella'] __all__ = ['AdaptiveUmbrella']
__version__ = "0.3.11" __version__ = "0.3.12"

4
adaptiveumbrella/wham2d.py
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@@ -67,7 +67,9 @@ class WHAM2DRunner(UmbrellaRunner):
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 """
if os.path.exists(output_path):
print(f"skipping wham, {output_path} already exists.")
return
borders = self.get_wham_borders() borders = self.get_wham_borders()
cmd = "{exec} Px={px} {min_x} {max_x} {frames_x} Py={py} {min_y} {max_y} {frames_y} {tol} {temperature} 0 {metafile} {outfile} {mask}".format( cmd = "{exec} Px={px} {min_x} {max_x} {frames_x} Py={py} {min_y} {max_y} {frames_y} {tol} {temperature} 0 {metafile} {outfile} {mask}".format(