def run_tests():
print("try to load sample data")
load_sample_data()
load_sample_data('tz2')
print("try to make all action objects")
failed_list = [
'createreservoir',
]
DatasetList()
print("try to make all analysis objects")
from pytraj import analdict
failed_list = []
for key in analdict.keys():
if key not in failed_list:
analdict[key]
print("try to make all dataset stuff")
DatasetDouble()
DatasetFloat()
DatasetInteger()
DatasetString()
DatasetMatrixDouble()
DatasetGridFloat()
DatasetMatrixFloat()
DatasetVector()
DatasetMatrix3x3()
DatasetCoords()
DatasetCoordsRef()
DatasetCoordsCRD()
print("try to make structure-related objects")
Topology()
Molecule()
Residue()
Atom()
Box()
Frame()
print("try to create Trajectory-like objects")
TrajectoryIterator()
Trajectory()
print("other stuff. throw all tests don't belong anywhere else here")
keys = get_atts(c_dict)
cdict = c_dict.__dict__
for key in keys:
if isinstance(cdict[key], dict):
assert cdict[key].keys() is not None
# other objects
CpptrajState()
print("OK")
def get_remd_fn(txt):
"""
>>> fnlist, tn = get_remd_fn('remd_ala2')
"""
from pytraj import load_sample_data
traj = load_sample_data(txt)
return traj.filelist, traj.top.filename
def get_fn(txt):
'''get absolute path for trajectory and topology samples. Legit text = 'ala3', 'tz2',
'rna'. Mostly for testing purpose.
Examples
--------
>>> # get trajectory file name
>>> fname = get_fn('tz2')[0]
>>> fname.split('/')[-1]
'tz2.ortho.nc'
'''
from pytraj import load_sample_data
traj = load_sample_data(txt)
return traj.filename, traj.top.filename