if args.ylimits_fe.lower() != "none":
ylimits_fe = [float(s) for s in args.ylimits_fe.split()]
else:
ylimits_fe = None
MARKERS = ["<", ">", "^", "v", "s", "d", "."]
plot_lines(xs,
ys,
yerrs=yerrs,
xlabel=args.fe_xlabel,
ylabel=args.fe_ylabel,
out=args.fe_out,
legends=data_estimator_pairs,
legend_pos="best",
legend_ncol=args.legend_ncol_fe,
legend_fontsize=8,
markers=MARKERS,
xlimits=xlimits_fe,
ylimits=ylimits_fe,
lw=1.0,
markersize=4,
alpha=1.,
n_xtics=8,
n_ytics=8)
# plot pmf rmse
start_pmf_ind = args.bin_ind_to_start_to_plot
xs = []
ys = []
yerrs = []
weights = weights.ravel()
#----------------------------------------------------------------------
# 1d nmp_core_angle
print("1d nmp_core_angle")
x_range = [float(s) for s in args.xrange.split()]
print("x_range", x_range)
xhist, xcenters = make_1d_hist(x, weights, args.bins_1d_x, range=x_range)
xpmf = -KB * TEMPERATURE * np.log(xhist)
out = "prob_1d_x.pdf"
xlabel = "nmp core angle (deg)"
ylabel = "Probability"
plot_lines([xcenters], [xhist], xlabel=xlabel, ylabel=ylabel, out=out)
out = "pmf_1d_x.pdf"
ylabel = "PMF (kcal/mol)"
plot_lines([xcenters], [xpmf], xlabel=xlabel, ylabel=ylabel, out=out)
#----------------------------------------------------------------------
# 1d lid_core_angle
print("1d lid_core_angle")
y_range = [float(s) for s in args.yrange.split()]
print("y_range", y_range)
yhist, ycenters = make_1d_hist(y, weights, args.bins_1d_y, range=y_range)
ypmf = -KB * TEMPERATURE * np.log(yhist)
"""
plot wham 1d pmf and probability
"""
from _plots import plot_lines
from _wham import load_1d_pmf_prob
wham_pmf_file = "pmf.dat"
x, pmf, pmf_err, prob, prob_err = load_1d_pmf_prob(wham_pmf_file)
xlabel = "lid core angle (deg)"
ylabel = "PMF (kcal/mol)"
out = "pmf.pdf"
plot_lines([x], [pmf], yerrs=[pmf_err], xlabel=xlabel, ylabel=ylabel, out=out)
ylabel = "Probability"
out = "prob.pdf"
plot_lines([x], [prob],
yerrs=[prob_err],
xlabel=xlabel,
ylabel=ylabel,
out=out)
centers = bin_centers(pmf_bin_edges)
exact_pmf = U0(centers)
return centers, exact_pmf
pmf_bin_edges = np.linspace(args.left_most_edge, args.right_most_edge,
args.pmf_nbins + 1)
bin_centers, exact_pmf = _exact_pmf(args.system_type, pmf_bin_edges)
if args.xlimits.lower() != "none":
xlimits = [float(s) for s in args.xlimits.split()]
else:
xlimits = None
if args.ylimits.lower() != "none":
ylimits = [float(s) for s in args.ylimits.split()]
else:
ylimits = None
plot_lines([bin_centers], [exact_pmf],
xlabel=args.xlabel,
ylabel=args.ylabel,
xlimits=xlimits,
ylimits=ylimits,
out=args.out,
lw=2.0)
print("DONE")
ys.append(y)
if args.xlimits.lower() != "none":
xlimits = [float(s) for s in args.xlimits.split()]
else:
xlimits = None
if args.ylimits.lower() != "none":
ylimits = [float(s) for s in args.ylimits.split()]
else:
ylimits = None
plot_lines(xs,
ys,
xlabel=args.xlabel,
ylabel=args.ylabel,
out=args.out,
legends=labels_without_us,
legend_pos="best",
legend_ncol=args.legend_ncol,
legend_fontsize=8,
markers=markers,
colors=colors,
xlimits=xlimits,
ylimits=ylimits,
lw=1.0,
markersize=3,
alpha=1.,
n_xtics=8,
n_ytics=8)