def paste(self):
rs = self.GetGridCursorRow()
cs = self.GetGridCursorCol()
clipboard = wx.TextDataObject()
if wx.TheClipboard.Open():
wx.TheClipboard.GetData(clipboard)
wx.TheClipboard.Close()
else:
return
text = clipboard.GetText()
idat = self.idata
for tpos, line in enumerate(text.splitlines(), rs):
if len(idat) == tpos:
idat.append([None, None, None])
for rpos, cval in enumerate(line.split("\t"), cs):
if rpos >= 3:
break
try:
if rpos == 0:
idat[tpos][0] = self.loc_get(atof(cval))
elif rpos == 1:
idat[tpos][1] = atof(cval)
else:
idat[tpos][2] = cval
except (ValueError, ZeroDivisionError):
idat[tpos][rpos] = None
self.show_idata()
def paste(self):
rs = self.GetGridCursorRow()
cs = self.GetGridCursorCol()
clipboard = wx.TextDataObject()
if wx.TheClipboard.Open():
wx.TheClipboard.GetData(clipboard)
wx.TheClipboard.Close()
else:
return
text = clipboard.GetText()
idat = self.idata
for tpos, line in enumerate(text.splitlines(), rs):
if len(idat) == tpos:
idat.append([None, None, None])
for rpos, cval in enumerate(line.split("\t"), cs):
if rpos >= 3:
break
try:
if rpos == 0:
idat[tpos][0] = self.loc_get(atof(cval))
elif rpos == 1:
idat[tpos][1] = atof(cval)
else:
idat[tpos][2] = cval
except (ValueError, ZeroDivisionError):
idat[tpos][rpos] = None
self.show_idata()
def calculate_sq(self, gdata, plot):
self.save_state()
els = self.get_elements()
sqd = {"Elements": els}
# only flat \theta-\theta diffractometer is implementet yet
exi = self.data.corr_intens()
exq = self.data.get_qrange()
add_curves = None
cmode = self.calc_modes.GetSelection()
psp, rho0, op_s, rc_n, rc_e, pspr = self.enables[cmode]
if psp:
dg_pol = self.pol_spin.GetValue()
sqd["Degree of polynomial"] = dg_pol
if rho0:
sqd["At. dens."] = atof(self.rho0_ea.GetValue())
if op_s:
sqd["Sectors"] = self.opt_sects.GetValue()
if rc_n:
sqd["R_c samps"] = self.rc_num.GetValue()
if rc_e:
sqd["R_c"] = atof(self.rc_ea.GetValue())
if pspr:
sqd["dens. opt. start"] = self.ord_r_spin.GetValue()
cmods = "clsc mix pcf pcfi pcfir pblk"
sqd["Calculation mode"] = cmods.split()[cmode]
if cmode == 0:
rsq = sqc.norm_pcompt(exi, exq, sqd)
elif 0 < cmode < 6:
args = (sqd, )
if cmode == 1:
dg_pol *= 2
titl = _("S(Q) by Stetsiv")
msg = _("Calculating the structure factor "
"by the Stetsiv method (%s)...") % sqd["Calculation mode"]
args += (DlgProgressCallb(self.Parent,
titl,
msg,
dg_pol,
can_abort=True,
cumulative=True), )
rsq, add_curves = sqc.calc_sq_Stetsiv(exq, exi, *args)[:2]
gdata["SSF"] = (exq, rsq, sqd)
plot_sq(self.internal, exq, rsq, sqd)
if add_curves:
plts = []
for crv in add_curves:
plts.append((exq, crv, 1))
pdata = plot.set_data(PN_BCKGND, plts, r'$s,\, \AA^{-1}$',
r'$I(q)/F^2(q)$', 'A^{-1}')
pdata.discards.add("liq samp")
info = [
"|-\n| %s\n| *\n| x^{%d}\n" % (loc.format("%g", j), i)
for i, j in enumerate(reversed(sqd["BG coefs"]))
]
info = u"".join(["{|\n"] + info + ["|}\n"])
pdata.set_info(info)
else:
plot.pop(PN_BCKGND)
def calculate_sq(self, gdata, plot):
self.save_state()
els = self.get_elements()
sqd = {"Elements": els}
# only flat \theta-\theta diffractometer is implementet yet
exi = self.data.corr_intens()
exq = self.data.get_qrange()
add_curves = None
cmode = self.calc_modes.GetSelection()
psp, rho0, op_s, rc_n, rc_e, pspr = self.enables[cmode]
if psp:
dg_pol = self.pol_spin.GetValue()
sqd["Degree of polynomial"] = dg_pol
if rho0:
sqd["At. dens."] = atof(self.rho0_ea.GetValue())
if op_s:
sqd["Sectors"] = self.opt_sects.GetValue()
if rc_n:
sqd["R_c samps"] = self.rc_num.GetValue()
if rc_e:
sqd["R_c"] = atof(self.rc_ea.GetValue())
if pspr:
sqd["dens. opt. start"] = self.ord_r_spin.GetValue()
cmods = "clsc mix pcf pcfi pcfir pblk"
sqd["Calculation mode"] = cmods.split()[cmode]
if cmode == 0:
rsq = sqc.norm_pcompt(exi, exq, sqd)
elif 0 < cmode < 6:
args = (sqd,)
if cmode == 1:
dg_pol *= 2
titl = _("S(Q) by Stetsiv")
msg = _("Calculating the structure factor "
"by the Stetsiv method (%s)...") % sqd["Calculation mode"]
args += (DlgProgressCallb(self.Parent, titl, msg, dg_pol,
can_abort=True, cumulative=True),)
rsq, add_curves = sqc.calc_sq_Stetsiv(exq, exi, *args)[:2]
gdata["SSF"] = (exq, rsq, sqd)
plot_sq(self.internal, exq, rsq, sqd)
if add_curves:
plts = []
for crv in add_curves:
plts.append((exq, crv, 1))
pdata = plot.set_data(PN_BCKGND, plts, r'$s,\, \AA^{-1}$',
r'$I(q)/F^2(q)$', 'A^{-1}')
pdata.discards.add("liq samp")
info = ["|-\n| %s\n| *\n| x^{%d}\n" % (loc.format("%g", j), i)
for i, j in enumerate(reversed(sqd["BG coefs"]))]
info = u"".join(["{|\n"] + info + ["|}\n"])
pdata.set_info(info)
else:
plot.pop(PN_BCKGND)
def get_ses(self):
strt = atof(self.start_ea.GetValue())
end = atof(self.end_ea.GetValue())
steps = int(self.steps_spin.GetValue())
if strt > end:
strt, end = end, strt
if strt == end:
end += 1.
i = self.internal
i["grc_stsrang"] = steps
i["grc_start"] = strt
i["grc_end"] = end
return strt, end, steps
def get_ses(self):
strt = atof(self.start_ea.GetValue())
end = atof(self.end_ea.GetValue())
steps = int(self.steps_spin.GetValue())
if strt > end:
strt, end = end, strt
if strt == end:
end += 1.
i = self.internal
i["grc_stsrang"] = steps
i["grc_start"] = strt
i["grc_end"] = end
return strt, end, steps
def OnCellChange(self, evt):
r = evt.GetRow()
c = evt.GetCol()
value = self.GetCellValue(r, c)
try:
if c == 0:
self.idata[r][0] = self.loc_get(atof(value))
elif c == 1:
self.idata[r][1] = atof(value)
elif c == 2:
self.idata[r][2] = value
else:
self.idata[r][3] = value == '1'
except (ValueError, ZeroDivisionError):
self.idata[r][c] = None
def OnCellChange(self, evt):
r = evt.GetRow()
c = evt.GetCol()
value = self.GetCellValue(r, c)
try:
if c == 0:
self.idata[r][0] = self.loc_get(atof(value))
elif c == 1:
self.idata[r][1] = atof(value)
elif c == 2:
self.idata[r][2] = value
else:
self.idata[r][3] = value == '1'
except (ValueError, ZeroDivisionError):
self.idata[r][c] = None
def save_state(self):
inter = self.internal
inter["rhorccalc_cutoff"] = atof(self.prev_cut_ea.GetValue())
inter["rhorccalc_parsamp"] = self.psamps_spin.GetValue()
inter["rhorccalc_searsamp"] = self.ssamps_spin.GetValue()
inter["rhorccalc_crude"] = self.tms_spin.GetValue()
inter["rhorccalc_accur"] = self.tmsa_spin.GetValue()
inter["rhorccalc_prang"] = self.pr_spin.GetValue()
def save_state(self):
inter = self.internal
inter["rhorccalc_cutoff"] = atof(self.prev_cut_ea.GetValue())
inter["rhorccalc_parsamp"] = self.psamps_spin.GetValue()
inter["rhorccalc_searsamp"] = self.ssamps_spin.GetValue()
inter["rhorccalc_crude"] = self.tms_spin.GetValue()
inter["rhorccalc_accur"] = self.tmsa_spin.GetValue()
inter["rhorccalc_prang"] = self.pr_spin.GetValue()
def get_elements(self):
lmns = []
pts = []
for lmn in self.elements_ea.GetValue().split(';'):
spl = lmn.split()
lmns.append(str(spl[0]))
pts.append(atof(spl[1]))
spts = sum(pts)
if spts != 1.:
pts = [i / spts for i in pts]
return zip(lmns, pts)
def save_state(self):
i = self.internal
i["sqcalc_mode"] = int(self.calc_modes.GetSelection())
i["sqcalc_polrang"] = int(self.pol_spin.GetValue())
i["sqcalc_polrangrho"] = int(self.ord_r_spin.GetValue())
i["sqcalc_optsects"] = int(self.opt_sects.GetValue())
try:
i["sqcalc_rc"] = atof(self.rc_ea.GetValue())
except ValueError:
pass
i["sqcalc_rc_num"] = int(self.rc_num.GetValue())
def get_elements(self):
lmns = []
pts = []
for lmn in self.elements_ea.GetValue().split(';'):
spl = lmn.split()
lmns.append(str(spl[0]))
pts.append(atof(spl[1]))
spts = sum(pts)
if spts != 1.:
pts = [i / spts for i in pts]
return zip(lmns, pts)
def save_state(self):
i = self.internal
i["sqcalc_mode"] = int(self.calc_modes.GetSelection())
i["sqcalc_polrang"] = int(self.pol_spin.GetValue())
i["sqcalc_polrangrho"] = int(self.ord_r_spin.GetValue())
i["sqcalc_optsects"] = int(self.opt_sects.GetValue())
try:
i["sqcalc_rc"] = atof(self.rc_ea.GetValue())
except ValueError:
pass
i["sqcalc_rc_num"] = int(self.rc_num.GetValue())
def get_gr(self, q, sq):
intd = self.internal
sqd = intd["data"]["SSF"][2]
s0 = atof(self.s_0.GetValue())
drop_tail = self.drop_tail.GetValue()
grd = dict(sqd)
grd["S(0)"] = s0
grd["drop tail"] = drop_tail
intd["drop tail"] = drop_tail
rarr = np.linspace(*self.get_ses())
rho = self.get_rho0()
intd["RDFd"] = {"rho0": rho, "sqd": grd, "q": q, "sq": sq}
return rarr, sqc.calc_gr_arr(rarr, **intd["RDFd"])
def get_gr(self, q, sq):
intd = self.internal
sqd = intd["data"]["SSF"][2]
s0 = atof(self.s_0.GetValue())
drop_tail = self.drop_tail.GetValue()
grd = dict(sqd)
grd["S(0)"] = s0
grd["drop tail"] = drop_tail
intd["drop tail"] = drop_tail
rarr = np.linspace(*self.get_ses())
rho = self.get_rho0()
intd["RDFd"] = {"rho0": rho, "sqd": grd, "q": q, "sq": sq}
return rarr, sqc.calc_gr_arr(rarr, **intd["RDFd"])
def calc_bg(self):
plts = []
if self.data:
if self.data.x_axis != "q":
x = np.sin(self.data.get_theta())
y = self.data.corr_intens()
else:
x = self.data.get_qrange()
y = self.data.get_y()
sigmul = atof(self.sigmul_ea.GetValue())
deg = self.bgpol_spin.GetValue()
self.idat["bg_polrang"] = deg
self.idat["bg_sigmul"] = sigmul
self.bckgnd = (x, y) + calc_bg(x, y, deg, sigmul)
plts.append((x, y, 1))
plts.append((x, self.bckgnd[2], 1))
plts.append((x, y - self.bckgnd[2], 1))
return self.bckgnd, plts
def test_text(self, text):
if len(text) == 0:
self.err_msg = _("Field in empty.")
return False
f2id = f2i.get_f2i_dict()
for lmn in text.split(';'):
spl = lmn.split()
if len(spl) != 2:
self.err_msg = _("Syntax error.")
return False
if not spl[0] in f2id:
self.err_msg = _("Element %s not found.") % spl[0]
return False
try:
elpart = atof(spl[1])
except ValueError:
self.err_msg = _("Wrong type of float.") + "\n(%s)" % spl[1]
return False
if 0. >= elpart:
self.err_msg = _("Part of element must be > 0.")
return False
return True
def test_text(self, text):
if len(text) == 0:
self.err_msg = _("Field in empty.")
return False
f2id = f2i.get_f2i_dict()
for lmn in text.split(';'):
spl = lmn.split()
if len(spl) != 2:
self.err_msg = _("Syntax error.")
return False
if not spl[0] in f2id:
self.err_msg = _("Element %s not found.") % spl[0]
return False
try:
elpart = atof(spl[1])
except ValueError:
self.err_msg = _("Wrong type of float.") + "\n(%s)" % spl[1]
return False
if 0. >= elpart:
self.err_msg = _("Part of element must be > 0.")
return False
return True
def calc_roho_rc(self, data, plot=None):
if self.data is None:
return
sqd = {}
sqd["Elements"] = tuple(self.get_elements())
exi = self.data.corr_intens()
exq = self.data.get_qrange()
c_tms = self.tms_spin.GetValue()
a_tms = self.tmsa_spin.GetValue()
p_rng = self.pr_spin.GetValue()
sqd["Degree of polynomial"] = p_rng
pars = self.psamps_spin.GetValue()
sqd["R_c samps"] = pars
sear = self.ssamps_spin.GetValue()
prc = atof(self.prev_cut_ea.GetValue())
clb = DlgProgressCallb(self.Parent,
_("Calc. of prox. at. dens."),
_("Calculating proximately atomic density..."),
(c_tms + a_tms) * (p_rng + 1),
can_abort=True,
cumulative=True)
rho_col = []
rho = 1.
sqd["Calculation mode"] = "pcfi"
sqd["R_c"] = prc
for i in range(c_tms):
sqd["At. dens."] = rho
sSQ, crvs, ks = sqc.calc_sq_Stetsiv(exq, exi, sqd, clb)
if not clb:
return
bg0 = crvs[1][0] * ks
rho, rcc = sqc.calc_rho_rc(exq, sSQ, bg0, pars, sear, prc)
if not clb(1):
return
if plot is not None:
rho_col.append((rho, rcc))
sqd["Calculation mode"] = "pblk"
for i in range(a_tms):
sqd["At. dens."] = rho
sqd["R_c"] = rcc
sSQ, crvs, ks = sqc.calc_sq_Stetsiv(exq, exi, sqd, clb)
if not clb:
return
bg0 = crvs[1][0] * ks
rho, rcc = sqc.calc_rho_rc(exq, sSQ, bg0, pars, sear, prc, rcc)
if not clb(1):
return
if plot is not None:
rho_col.append((rho, rcc))
self.save_state()
if plot is not None:
rhoa, rca = zip(*rho_col)
its = np.arange(1, len(rca) + 1)
plts = [(its, rhoa, 1), (its, rca, 2)]
pldat = plot.set_data(PN_ADE, plts, _("Iteration"),
_(r'At. dens., $\AA^{-3}$'), 'N')
pldat.discards.add("liq samp")
pldat.set_info(u"""density = %g (blue)\n
cutoff = %g (green)\n
""" % (rho, rcc))
pldat.journal.log("calc_roho_rc: \\rho: %g; r_c%g: %g" %
(rho, rcc))
plot.plot_dataset(PN_ADE)
return rho, rcc
def get_rho0(self):
rho = atof(self.rho0_ea.GetValue())
self.rho0 = rho
return rho
def get_rho0(self):
rho = atof(self.rho0_ea.GetValue())
self.rho0 = rho
return rho
def calc_roho_rc(self, data, plot=None):
if self.data is None:
return
sqd = {}
sqd["Elements"] = tuple(self.get_elements())
exi = self.data.corr_intens()
exq = self.data.get_qrange()
c_tms = self.tms_spin.GetValue()
a_tms = self.tmsa_spin.GetValue()
p_rng = self.pr_spin.GetValue()
sqd["Degree of polynomial"] = p_rng
pars = self.psamps_spin.GetValue()
sqd["R_c samps"] = pars
sear = self.ssamps_spin.GetValue()
prc = atof(self.prev_cut_ea.GetValue())
clb = DlgProgressCallb(
self.Parent, _("Calc. of prox. at. dens."),
_("Calculating proximately atomic density..."),
(c_tms + a_tms) * (p_rng + 1), can_abort=True, cumulative=True)
rho_col = []
rho = 1.
sqd["Calculation mode"] = "pcfi"
sqd["R_c"] = prc
for i in range(c_tms):
sqd["At. dens."] = rho
sSQ, crvs, ks = sqc.calc_sq_Stetsiv(exq, exi, sqd, clb)
if not clb:
return
bg0 = crvs[1][0] * ks
rho, rcc = sqc.calc_rho_rc(exq, sSQ, bg0, pars, sear, prc)
if not clb(1):
return
if plot is not None:
rho_col.append((rho, rcc))
sqd["Calculation mode"] = "pblk"
for i in range(a_tms):
sqd["At. dens."] = rho
sqd["R_c"] = rcc
sSQ, crvs, ks = sqc.calc_sq_Stetsiv(exq, exi, sqd, clb)
if not clb:
return
bg0 = crvs[1][0] * ks
rho, rcc = sqc.calc_rho_rc(exq, sSQ, bg0, pars, sear, prc, rcc)
if not clb(1):
return
if plot is not None:
rho_col.append((rho, rcc))
self.save_state()
if plot is not None:
rhoa, rca = zip(*rho_col)
its = np.arange(1, len(rca) + 1)
plts = [(its, rhoa, 1), (its, rca, 2)]
pldat = plot.set_data(PN_ADE, plts, _("Iteration"),
_(r'At. dens., $\AA^{-3}$'), 'N')
pldat.discards.add("liq samp")
pldat.set_info(u"""density = %g (blue)\n
cutoff = %g (green)\n
""" % (rho, rcc))
pldat.journal.log("calc_roho_rc: \\rho: %g; r_c%g: %g" %
(rho, rcc))
plot.plot_dataset(PN_ADE)
return rho, rcc
def get_elements(self):
for lmn in self.elements_ea.GetValue().split(';'):
spl = lmn.split()
yield str(spl[0]), atof(spl[1])
def get_elements(self):
for lmn in self.elements_ea.GetValue().split(';'):
spl = lmn.split()
yield str(spl[0]), atof(spl[1])