def run():
"""
<Description>
Args:
param1: This is the first param.
Returns:
This is a description of what is returned.
"""
input_dir = "../../../Data/FECs180307/"
out_dir = "./"
force = True
q_interp, energy_list_arr, q_offset_nm,n_fecs = \
CheckpointUtilities.getCheckpoint("./cache.pkl",read_data,
force,input_dir)
G_no_peg = FigureUtil.read_non_peg_landscape()
#_giant_debugging_plot(out_dir, energy_list_arr)
base = out_dir + "FigureS6_LandscapeComparison"
kw_name_arr = [
[dict(add_annotations=True), base],
[dict(add_annotations=False), base + "_0"],
[dict(add_annotations=False, limit_plot=1), base + "_1"],
]
for kw, name in kw_name_arr:
fig = PlotUtilities.figure(figsize=(3, 3))
make_comparison_plot(q_interp, energy_list_arr, G_no_peg, **kw)
base = name
PlotUtilities.save_twice(fig, base + ".jpeg", base + ".svg")
def _G0_plot(plot_dir, data_sliced, landscape, fmt):
# XXX why is this necessary?? screwing up absolute values
previous_JCP = FigureUtil.read_non_peg_landscape(base="../../FigData/")
offset_s = np.mean([d.Separation[0] for d in data_sliced])
G_hao = landscape.G0_kcal_per_mol
idx_zero = np.where(landscape.q_nm <= 100)
G_hao = G_hao - landscape.G0_kcal_per_mol[0]
G_JCP = previous_JCP.G0_kcal_per_mol - previous_JCP.G0_kcal_per_mol[0] + 50
offset_jcp_nm = min(previous_JCP.q_nm)
landscape_offset_nm = min(landscape.q_nm)
q_JCP_nm = previous_JCP.q_nm - offset_jcp_nm + 5
q_Hao_nm = landscape.q_nm - landscape_offset_nm
fig = FigureUtil._fig_single(y=6)
xlim, ylim = FigureUtil._limits(data_sliced)
ax1 = plt.subplot(2, 1, 1)
FigureUtil._plot_fec_list(data_sliced, **fmt)
FigureUtil._plot_fmt(ax1, **fmt)
ax2 = plt.subplot(2, 1, 2)
plt.plot(q_Hao_nm, G_hao, label="Aligned, IWT")
plt.plot(q_JCP_nm, G_JCP, 'r--', label="JCP landscape")
FigureUtil._plot_fmt(ax2,
ylabel="G (kcal/mol)",
is_bottom=True,
xlim=xlim,
ylim=[None, None])
PlotUtilities.legend(ax=ax2, handlelength=2)
ax2.set_xlim(fmt['xlim'])
PlotUtilities.savefig(fig, plot_dir + "FigureSX_LandscapeComparison.png")