def _do_save_as(self, filename):
with open(filename, "w") as h:
a99.write_lf(
h,
"# filename / niv inf / niv sup / central lambda / kiex / c1")
for r in self.rows:
a99.write_lf(
h, "%s %s %s %s %s %s" %
(r.fn, r.na, r.nb, r.clam, r.kiex, r.c1))
def _do_save_as(self, filename):
with open(filename, "w") as h:
n = len(self.atoms)
for i, e in enumerate(self.atoms):
p = len(e)
for j, a in enumerate(e.lines):
finrai = 1 if i == n - 1 and j == p - 1 else 0
a99.write_lf(h,
"%2s%1d %10.3f" % (e.elem, e.ioni, a.lambda_))
# Writing floating-point numbers with %.7g format creates a more compact
# file. In Fortran it is read with '*' format, so it understands as
# long as there is a space between numbers.
a99.write_lf(h, "%.7g %.7g %.7g %.7g %.7g %.7g %.7g %1d" % \
(a.kiex, a.algf, a.ch, a.gr, a.ge, a.zinf, a.abondr, finrai))
def _do_save_as(self, filename):
with open(filename, "w") as h:
# h.writelines([' %-2s%6.2f\n' % (self.ele[i], self.abol[i])
# for i in xrange(len(self))])
# h.writelines(['1\n', '1\n'])
a99.write_lf(
h, "%5d%5d%10.5f%10.5f %s" %
(self.nmetal, self.nimax, self.eps, self.switer, self.title))
# atoms part
fr = ff.FortranRecordReader('(a2, 2x, i6, f10.3, 2i5, f10.5)')
for elems, nelemx, ip, ig0, ig1, cclog in \
zip(self.elems, self.nelemx, self.ip, self.ig0, self.ig1, self.cclog):
elems = elems.upper().strip(
) # to follow convention: right-aligned upper case
a99.write_lf(
h, '%2s %6d%10.3f%5d%5d%10.5f' %
(elems, nelemx, ip, ig0, ig1, cclog))
for mol, c, mmax, nelem, natom in \
zip(self.mol, self.c, self.mmax, self.nelem, self.natom):
mol = mol.upper().strip(
) # to follow convention: right-aligned upper case
l = [
"%3s %11.5e%12.5e%12.5e%12.5e%12.5e%1d" %
tuple([mol] + c + [mmax])
]
for nelemm, natomm in zip(nelem, natom):
l.append("%2d%1d" % (nelemm, natomm))
s = "".join(l)
a99.write_lf(h, s)
a99.write_lf(h, "")
a99.write_lf(h, "") # two blank lines to signal end-of-file
def _do_save_as(self, filename):
with open(filename, "w") as h:
a99.write_lf(h, str(len(self.molecules)))
a99.write_lf(h, self.titm)
a99.write_lf(h, " ".join([str(x.nv) for x in self.molecules]))
for i_m, m in enumerate(self.molecules):
a99.get_python_logger().info(
"Saving '{}': molecule {}/{}".format(
filename, i_m + 1, len(self.molecules)))
# # Assembles "titulo"
# ## Transitions
ltrans = []
for sol in m:
if sol.vl is None or sol.v2l is None:
break
ltrans.append([sol.vl, sol.v2l])
new_titulo = "{} # {} # {}".\
format(m.description,
" ".join([s.strip() for s in m.symbols]),
"|".join(["{:.0f},{:.0f}".format(*t) for t in ltrans]))
# - mled change, incorporate shit
a99.write_lf(h, new_titulo)
a99.write_lf(
h, (" ".join(["%.10g"] * 9)) %
(m.fe, m.do, m.mm, m.am, m.bm, m.ua, m.ub, m.te, m.cro))
a99.write_lf(h, "")
a99.write_lf(h, str(m.s))
a99.write_lf(h,
" ".join(["{:g}".format(x.qqv) for x in m.sol]))
a99.write_lf(h,
" ".join(["{:.2f}".format(x.ggv) for x in m.sol]))
a99.write_lf(h,
" ".join(["{:.5f}".format(x.bbv) for x in m.sol]))
a99.write_lf(h,
" ".join(["{:.2f}".format(x.ddv) for x in m.sol]))
a99.write_lf(h,
" ".join(["{:g}".format(x.fact) for x in m.sol]))
num_sol = len(m.sol)
for i, s in enumerate(m.sol):
num_lines = len(
s) # number of lines for current set-of-lines
for j in range(num_lines):
numlin = 0 if j < num_lines - 1 else 9 if i == num_sol - 1 else 1
a99.write_lf(
h, "%.10g %.10g %.10g %s %d" %
(s.lmbdam[j], s.sj[j], s.jj[j], s.branch[j],
numlin))
def _do_save_as(self, filename):
"""Saves to file."""
assert isinstance(self.vvt, list), "vvt must be list!"
list2str = lambda l: " ".join([str(x) for x in l])
with open(filename, "w") as h:
a99.write_lf(h, "%s" % self.titrav)
a99.write_lf(
h, "%s %s %s %s %s" % (a99.bool2str(
self.ecrit), self.pas, self.echx, self.echy, self.fwhm))
a99.write_lf(h, "%s" % self.vvt[0])
if self.vvt[0] > NINE_HUNDRED:
a99.write_lf(h, "%s" % len(self.vvt)) # self.ivtot)
a99.write_lf(h, list2str(self.tolv))
a99.write_lf(h, list2str(self.vvt))
a99.write_lf(
h,
list2str(
[self.teff, self.glog, self.asalog, self.nhe, self.inum]))
a99.write_lf(h, list2str([a99.bool2str(self.ptdisk), self.mu]))
a99.write_lf(h, str(self.afstar))
a99.write_lf(h, list2str(self.xxcor))
a99.write_lf(h, self.flprefix)
a99.write_lf(h, list2str([self.llzero, self.llfin, self.aint]))
for filetoh in self.filetohy:
a99.write_lf(h, filetoh)