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set temperature for wham

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Daniel Bauer
2019-07-16 12:57:18 +02:00
parent c4ca1b4cc4
commit a076a8de87
2 changed files with 3 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__ = "0.3.3" __version__ = "0.3.4"

3
adaptiveumbrella/wham2d.py
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@@ -73,7 +73,7 @@ class WHAM2DRunner(UmbrellaRunner):
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} 298 0 {metafile} {outfile} 0".format( cmd = "{exec} Px={px} {min_x} {max_x} {frames_x} Py={py} {min_y} {max_y} {frames_y} {tol} {temperature} 0 {metafile} {outfile} 0".format(
exec=self.WHAM_EXEC, exec=self.WHAM_EXEC,
px=self.whamconfig['Px'], px=self.whamconfig['Px'],
min_x=borders[0], min_x=borders[0],
@@ -84,6 +84,7 @@ class WHAM2DRunner(UmbrellaRunner):
max_y=borders[3], max_y=borders[3],
frames_y=self.whamconfig['num_bins_y'], frames_y=self.whamconfig['num_bins_y'],
tol=self.whamconfig['tolerance'], tol=self.whamconfig['tolerance'],
temperature=self.whamconfig['temperature']
metafile=metafile_path, metafile=metafile_path,
outfile=output_path outfile=output_path
) )