def test_flags(ext_args=FLAGS_ARGS):
errors = []
arguments = main.parseargs_yaml(ext_args)
arguments = main.YamlParser(arguments.input_file)
main.set_software_to_use(arguments)
main.Launcher(arguments).launch()
folder = arguments.folder
if not os.path.exists(
os.path.join(folder, "DataLocal/LigandRotamerLibs/STR.rot.assign")
) or not os.path.exists(
os.path.join(folder, "DataLocal/LigandRotamerLibs/MG.rot.assign")):
errors.append("External rotamer flag not working")
if not os.path.exists(
os.path.join(folder,
"DataLocal/Templates/OPLS2005/HeteroAtoms/strz")
) or not os.path.exists(
os.path.join(folder,
"DataLocal/Templates/OPLS2005/HeteroAtoms/mgz")):
errors.append("External templates flag not working")
if os.path.exists(os.path.join(folder, arguments.output)):
errors.append("Debug flag not working")
errors = check_file(folder, "adaptive.conf", ADAPTIVE_VALUES, errors)
errors = check_file(folder, "pele.conf", PELE_VALUES, errors)
errors = check_file(folder, "DataLocal/LigandRotamerLibs/LIG.rot.assign",
"60", errors)
assert not errors
def test_pca(ext_args=PCA_ARGS):
errors = []
arguments = main.parseargs_yaml(ext_args)
arguments = main.YamlParser(arguments.input_file)
main.set_software_to_use(arguments)
main.Launcher(arguments).launch()
folder = arguments.folder
print(folder, "pele.conf", PCA_VALUES, errors)
errors = check_file(folder, "pele.conf", PCA_VALUES, errors)
assert not errors
def test_bias(ext_args=BIAS_ARGS):
arguments = main.parseargs_yaml(ext_args)
arguments = main.YamlParser(arguments.input_file)
main.set_software_to_use(arguments)
main.Launcher(arguments).launch()
def test_water_lig(ext_args=WATERLIG_ARGS):
arguments = main.parseargs_yaml(ext_args)
arguments = main.YamlParser(arguments.input_file)
main.set_software_to_use(arguments)
main.Launcher(arguments).launch()
def test_exitsoft(ext_args=EXITSOFT_ARGS):
arguments = main.parseargs_yaml(ext_args)
arguments = main.YamlParser(arguments.input_file)
main.set_software_to_use(arguments)
main.Launcher(arguments).launch()
def test_induced(ext_args=INDUCED_ARGS):
arguments = main.parseargs_yaml(ext_args)
arguments = main.YamlParser(arguments.input_file)
main.set_software_to_use(arguments)
main.Launcher(arguments).launch()
def test_rescoring(ext_args=RESCORING_ARGS):
arguments = main.parseargs_yaml(ext_args)
arguments = main.YamlParser(arguments.input_file)
main.set_software_to_use(arguments)
main.Launcher(arguments).launch()