From a076a8de876bc29ca593967180ddf5830f521bd9 Mon Sep 17 00:00:00 2001 From: Daniel Bauer Date: Tue, 16 Jul 2019 12:57:18 +0200 Subject: [PATCH] set temperature for wham --- adaptiveumbrella/__init__.py | 2 +- adaptiveumbrella/wham2d.py | 3 ++- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/adaptiveumbrella/__init__.py b/adaptiveumbrella/__init__.py index d893e94..92e10fc 100644 --- a/adaptiveumbrella/__init__.py +++ b/adaptiveumbrella/__init__.py @@ -3,4 +3,4 @@ from .runner import UmbrellaRunner from .wham2d import WHAM2DRunner __all__ = ['AdaptiveUmbrella'] -__version__ = "0.3.3" +__version__ = "0.3.4" diff --git a/adaptiveumbrella/wham2d.py b/adaptiveumbrella/wham2d.py index 8b05c4f..a5b7e6b 100644 --- a/adaptiveumbrella/wham2d.py +++ b/adaptiveumbrella/wham2d.py @@ -73,7 +73,7 @@ class WHAM2DRunner(UmbrellaRunner): 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, px=self.whamconfig['Px'], min_x=borders[0], @@ -84,6 +84,7 @@ class WHAM2DRunner(UmbrellaRunner): max_y=borders[3], frames_y=self.whamconfig['num_bins_y'], tol=self.whamconfig['tolerance'], + temperature=self.whamconfig['temperature'] metafile=metafile_path, outfile=output_path )