def outline():
infs = options.fs
print infs
lenf = len(infs)
if options.overlap:
olp = options.overlap
assert lenf % olp== 0, (
"the num of infiles (%d) cannot be divided exactly by overlap (%d)" % (lenf, olp))
row, col = q_acc.det_row_col(lenf/olp, options.morer)
else:
olp = 1
row, col = q_acc.det_row_col(lenf, options.morer)
fig = plt.figure(figsize=(24, 11.6625))
ns, bs, id_s, axes = {}, {}, [], []
for k, inf in enumerate(infs):
if k % olp == 0:
ax = fig.add_subplot(row, col, k/olp+1)
id_, n, b = ax_distri(inf, ax, options.bins)
axes.append(ax)
id_s.append(id_)
ns[id_], bs[id_] = n, b
q_acc.decorate(
id_s, bs, ns, axes, options.blegend,
options.xlb, options.ylb,
options.xb, options.xe,
options.yb, options.ye,
)
q_acc.show_or_save(options.of)
def outline():
xfs = sorted(glob.glob(options.xf))
yfs = sorted(glob.glob(options.yf))
assert len(xfs) == len(yfs), "the number of xyfs are not the same!!\n%r\n%r" % (xfs, yfs)
l = len(xfs)
if options.overlap:
olp = options.overlap
assert l % olp== 0, "the num of infiles are not even to do overlap"
row,col = q_acc.det_row_col(l/olp, options.morer)
else:
olp = 1
row,col = q_acc.det_row_col(l,options.morer)
fig = plt.figure(figsize=(24,11))
xps, yps, ids, axes = {}, {}, [], []
for k, xyf in enumerate(zip(xfs,yfs)):
print xyf
if k % olp == 0:
ax = fig.add_subplot(row,col,k/olp+1)
id, xp, yp = ax_contour(xyf,ax)
axes.append(ax)
ids.append(id)
xps[id], yps[id] = xp, yp
q_acc.decorate(ids,xps,yps,axes,options)
q_acc.show_or_save(options.of)
def outline(options):
infile = options.fs
assert len(infile) == 1
data = xvg2array_ap(infile[0]) # infile is a list
x = data.pop('time') # pop the key of 'time' since it will consistent
# in all the subplots
len_infs = len(data.keys()) # time column has already been popped
print data.keys()
if options.overlap:
overlap = options.overlap
assert len_infs % overlap== 0, "the num of keys ({0}) are not even to do overlap ({1})".format(
len_infs, overlap)
row, col = q_acc.det_row_col(len_infs / overlap, options.morer)
else:
overlap = 1
row, col = q_acc.det_row_col(len_infs, options.morer)
fig = plt.figure(figsize=(24,11))
# row, col = q_acc.det_row_col(len(data.keys()))
for k, key in enumerate(data.keys()):
if k % overlap == 0:
ax = fig.add_subplot(row, col, k / overlap + 1)
# ax = fig.add_subplot(row,col,k+1)
print len(x), len(data[key]), key
ax.plot(x, data[key], label=key)
ax.set_title(key)
ax.grid(b=True)
# ax.set_ylim([-180, 180])
q_acc.show_or_save(options.of)
def main(options):
infs = options.fs
len_infs = len(infs)
if options.mysys:
from Mysys import read_mysys_dat
mysys = read_mysys_dat()
else:
mysys = None
if options.overlap:
overlap = options.overlap
assert len_infs % overlap== 0, "the num of infiles ({0}) are not even to do overlap ({1})".format(
len_infs, overlap)
row, col = q_acc.det_row_col(len_infs / overlap, options.morer)
else:
overlap = 1
row, col = q_acc.det_row_col(len_infs, options.morer)
fig = plt.figure(figsize=(24, 11))
xs, ys, keys, axes = {}, {}, [], []
for k, inf in enumerate(infs):
logger.info("working on {0}".format(inf))
if k % overlap == 0:
ax = fig.add_subplot(row, col, k / overlap + 1)
if options.template_for_legend:
legend = re.compile(options.template_for_legend).search(inf).group()
else:
legend = inf
if mysys:
# need further modification to choose color in terms of solute or solvent
group = re.compile('sq[1-9][wmepov]\d{3,4}s[0-9][0-9]').search(inf).group()
seq = group[:3]
color = mysys[seq].color
marker = mysys[seq].marker
legend = mysys[seq].seq
else:
color = None # specified by matplotlib automatically
marker = None
key = inf # use the file name as a key
# collection of x & y will be used to determine the xlim & ylim
x, y = ax_plot(inf, ax, legend, color, marker, options.eb)
axes.append(ax)
keys.append(key)
xs[key], ys[key] = x, y
blegend, xlb, ylb, xb, yb, xe, ye = (options.blegend, options.xlb, options.ylb,
options.xb, options.yb, options.xe, options.ye)
q_acc.decorate(keys, xs, ys, axes, blegend, xlb, ylb, xb, yb, xe, ye)
q_acc.show_or_save(options.of)
