def run_traprb(molconsts,
fn_input=None,
fn_output=None,
maxv=None,
ni=None,
ns=None,
igraph=None,
ienerg=None,
istate=None,
rmin=None,
rmax=None,
delr=None):
"""
Runs TRAPRB and returns a the TRAPRB object
:param molconsts: MolConsts object
:param fn_input: input filename (will be created with this name). If not passed, will make up a
filename as 'temp-in-*'
:param fn_output: output filename (will be created with this name). If not passed, will make up
a filename as 'temp-out-*'
:return: TRAPRB object
For meanings of parameters and their default values, see filetraprb.py::TRAPRBInputState class
**This routine creates files 'temp-traprb*' and leaves then**
**Not multiprocessing-safe**, unless fn_input and fn_output are controlled externally.
"""
if fn_input is None:
fn_input = a99.new_filename("temp-in-")
if fn_output is None:
fn_output = a99.new_filename("temp-out-")
fin = pyfant.FileTRAPRBInput()
fin.from_molconsts(
molconsts,
maxv,
ni,
ns,
igraph,
ienerg,
istate,
rmin,
rmax,
delr,
)
fin.save_as(fn_input)
r = pyfant.TRAPRB()
r.fn_input = fn_input
r.fn_output = fn_output
r.run()
return r
def main(fns_input, fn_output):
ffmol = []
for fn in fns_input:
fmol = pyfant.FileMolecules()
try:
fmol.load(fn)
print("File '{}': {} molecule{}".format(
fn, len(fmol), "" if len(fmol) == 1 else "s"))
ffmol.append(fmol)
except:
a99.get_python_logger().exception("Skipping file '{}'".format(fn))
n = len(ffmol)
fout = pyfant.FileMolecules()
fout.titm = "Merge of {} file{}: {}".format(
n, "s" if n != 1 else "",
", ".join([os.path.split(fmol.filename)[1] for fmol in ffmol]))
for fmol in ffmol:
fout.molecules.extend(fmol.molecules)
print("Number of molecules in output: {}".format(len(fout)))
if fn_output is None:
fn_output = a99.new_filename(_PREFIX, ".dat")
fout.save_as(fn_output)
print("Saved file '{}'".format(fn_output))
def wants_auto(self):
idx = self.w_source.index
filename = None
if idx == 0:
lines = self.w_hitran.data
if lines:
filename = "{}.dat".format(lines["header"]["table_name"])
if filename is None:
# Default
filename = a99.new_filename("mol", "dat")
self.w_out.value = filename
def _wants_autofilename(self):
name = _NAMES[self.w_source.index]
filename = None
if name == "HITRAN":
lines = self.w_hitran.data
if lines:
filename = "{}.dat".format(lines["header"]["table_name"])
if filename is None:
# Default
filename = a99.new_filename("mol", "dat")
self.w_out.value = filename
self._update_fobj()
self.changed.emit()
def main(flag_cleanup=True):
tmpdir = a99.new_filename("hydrogen-profiles")
# Saves current directory
pwd = os.getcwd()
mylog("Creating directory '{}'...".format(tmpdir))
os.mkdir(tmpdir)
try:
pyfant.link_to_data()
_main()
finally:
# Restores current directory
os.chdir(pwd)
# Removes temporary directory
if flag_cleanup:
mylog("Removing directory '{}'...".format(tmpdir))
shutil.rmtree(tmpdir)
else:
mylog("Not cleaning up.")