From 043e1ca5fcb3caa110996bcc5d9035ff7bb58397 Mon Sep 17 00:00:00 2001 From: arm61 Date: Tue, 2 Oct 2018 14:03:43 +0100 Subject: [PATCH] fix the scattering plotting --- docs/source/conf.py | 4 ++-- pylj/sample.py | 3 +-- pylj/util.py | 2 +- setup.py | 2 +- 4 files changed, 5 insertions(+), 6 deletions(-) diff --git a/docs/source/conf.py b/docs/source/conf.py index ef967a7..80fd41c 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -60,9 +60,9 @@ # built documents. # # The short X.Y version. -version = '1.1.8' +version = '1.1.9' # The full version, including alpha/beta/rc tags. -release = '1.1.8' +release = '1.1.9' # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. diff --git a/pylj/sample.py b/pylj/sample.py index f9df164..180ae3a 100644 --- a/pylj/sample.py +++ b/pylj/sample.py @@ -476,8 +476,7 @@ def update_diffview(ax, system, average_diff, q): # pragma: no cover # the range of q is chosen to give a representive range for the # interactions minimum is the reciprocal of the box length and the maximum # is the reciprocal of the van der Waals diameter of the argon atom - qw = np.logspace(np.log10(2 * np.pi / system.box_length), 10.47, num=1000, - base=10)[200:] + qw = np.linspace(2 * np.pi / system.box_length, 10e10, 1000)[20:] i = np.zeros_like(qw) for j in range(0, len(qw)): i[j] = np.sum(3.644 * (np.sin(qw[j] * system.distances)) / ( diff --git a/pylj/util.py b/pylj/util.py index 5022820..51fa957 100644 --- a/pylj/util.py +++ b/pylj/util.py @@ -231,7 +231,7 @@ def __version__(): # pragma: no cover """This will print the number of the pylj version currently in use.""" major = 1 minor = 1 - micro = 8 + micro = 9 print('pylj-{:d}.{:d}.{:d}'.format(major, minor, micro)) diff --git a/setup.py b/setup.py index a1f0b58..588ab1f 100644 --- a/setup.py +++ b/setup.py @@ -17,7 +17,7 @@ # versioning MAJOR = 1 MINOR = 1 -MICRO = 8 +MICRO = 9 ISRELEASED = True VERSION = '%d.%d.%d' % (MAJOR, MINOR, MICRO)