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