def run():
"""
<Description>
Args:
param1: This is the first param.
Returns:
This is a description of what is returned.
"""
base_dir = "../../../../Data/FECs180307/"
read_f = FigureUtil.read_sample_landscapes
gallery = CheckpointUtilities.getCheckpoint("./caches.pkl",
read_f,False,base_dir)
lab_plot = [ ["BR-PEG3400",gallery.PEG3400],
["BO-PEG3400",gallery.BO_PEG3400] ]
fig = PlotUtilities.figure(figsize=(4,6))
gs = gridspec.GridSpec(ncols=1,nrows=2,height_ratios=[3,1])
gs_pipeline= gridspec.GridSpecFromSubplotSpec(ncols=2,nrows=3,hspace=0.03,
subplot_spec=gs[0,:])
colors = ['r','rebeccapurple']
xlim,_,ylm_W = xlim_ylim()
mean_works_info = []
for i,(label,to_use) in enumerate(lab_plot):
pipeline = FigureUtil._alignment_pipeline(to_use)
fecs = pipeline.blacklisted.fec_list
# calculate all the works
x_arr = [f.Separation for f in fecs]
f_arr = [f.Force for f in fecs]
works = _calculate_work(x_arr,f_arr)
works_kcal = np.array(works) * kcal_per_mol_per_J()
c = colors[i]
_make_work_plot(fecs, x_arr, works_kcal,gs_pipeline,col=i,color=c,
title=label)
x_interp, mean_W, std_W= _mean_work(x_arr,works_kcal)
plt.subplot(gs[-1, :])
_plot_mean_works(x_interp, mean_W, std_W, color=c, title=label)
plt.xlim(xlim)
plt.ylim(ylm_W)
PlotUtilities.lazyLabel("Extension (nm)" , "$W$ (kcal/mol)","",
useLegend=False)
PlotUtilities.savefig(fig, "FigureS_Work.png".format(label))
def _make_plots(galleries_labels):
alignments = [
FigureUtil._alignment_pipeline(gallery_tmp[0])
for gallery_tmp in galleries_labels
]
for i, (_, label) in enumerate(galleries_labels):
# make the standard aligning plot
alignment = alignments[i]
_make_algned_plot(alignment, label)
# plot the final curves on the same plot
xlim, ylim = FigureUtil._limits(alignment._all_fecs)
colors = ['rebeccapurple', 'g']
fig = PlotUtilities.figure((5, 3))
gs = gridspec.GridSpec(2, 2)
# reverse everything, so PEG600 is on top
galleries_labels = galleries_labels[::-1]
alignments = alignments[::-1]
for i, (_, l) in enumerate(galleries_labels):
ax = plt.subplot(gs[i, 0])
a = alignments[i]
FigureUtil._plot_fec_list(a.blacklisted.fec_list,
xlim,
ylim,
label=l,
color=colors[i])
if (i == 0):
PlotUtilities.no_x_label(ax)
PlotUtilities.xlabel("", ax=ax)
# plot them both on the last column
plt.subplot(gs[:, 1])
kw = [dict(), dict(linewidth=0.6)]
for i, (_, l) in enumerate(galleries_labels):
a = alignments[i]
FigureUtil._plot_fec_list(a.blacklisted.fec_list,
xlim,
ylim,
label=l,
color=colors[i],
**kw[i])
PlotUtilities.savefig(fig, "FigureS_3400vs600.png")