def test_load_save_load(tmpdir):
os.chdir(str(tmpdir))
filename = "abacate"
with open(filename, "w") as f:
f.write(_STREAM2)
f = pyfant.FileTRAPRBInput()
f.load(filename)
f.save_as("guarana")
g = pyfant.FileTRAPRBInput()
g.load("guarana")
assert f.states[0].__dict__ == g.states[0].__dict__
assert f.states[1].__dict__ == g.states[1].__dict__
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 _calculate(self):
f = pyfant.FileTRAPRBInput()
try:
f.from_molconsts(self.molconsts, maxv=self.spinBox_vmax.value())
except Exception as e:
self.add_log_error(
"Could not generate TRAPRB input: {}".format(a99.str_exc(e)),
True, e)
else:
text = f.dumps()
self.textEdit.setPlainText(text)
def test_load(tmpdir):
os.chdir(str(tmpdir))
filename = "abacate"
with open(filename, "w") as f:
f.write(_STREAM)
f = pyfant.FileTRAPRBInput()
f.load(filename)
assert f.states[0].__dict__ == \
pyfant.TRAPRBInputState(title='1 NH A TRIPLET PI UPPER STATE ', ni=0, ns=1, igraph=0, ienerg=0, istate=2, zmu=0.94901603, rmin=0.75, rmax=3.5, delr=0.005, maxv=12, be=16.6745, de=29609.42, kdmaxv=12, neig=0, ev=[0.0, 1590.95, 4624.95, 7461.75, 10101.35, 12543.75, 14788.95, 16836.95, 18687.75, 20341.35, 21797.75, 23056.95, 24118.95, 24983.75], bv=[16.6745, 16.3018, 15.5564, 14.811, 14.0656, 13.3202, 12.5748, 11.8294, 11.084, 10.3386, 9.5932, 8.8478, 8.1024, 7.357]).__dict__
assert f.states[1].__dict__ == \
pyfant.TRAPRBInputState(title='1 NH X TRIPLET SIGMA GROUND STATE ', ni=0, ns=1, igraph=0, ienerg=0, istate=2, zmu=0.94901603, rmin=0.75, rmax=3.5, delr=0.005, maxv=12, be=16.6993, de=29609.42, kdmaxv=12, neig=0, ev=[0.0, 1621.51, 4747.01, 7715.81, 10527.91, 13183.31, 15682.01, 18024.01, 20209.31, 22237.91, 24109.81, 25825.01, 27383.51, 28785.31], bv=[16.6993, 16.3748, 15.7258, 15.0768, 14.4278, 13.7788, 13.1298, 12.4808, 11.8318, 11.1828, 10.5338, 9.8848, 9.2358, 8.5868]).__dict__
def test_from_molconsts(tmpdir):
os.chdir(str(tmpdir))
mc = pyfant.some_molconsts()
f = pyfant.FileTRAPRBInput()
f.from_molconsts(mc, 15)