def test_dict_conversion(self):
m1 = Material([(Element('Mo'), 1.0), (Element('Fe'), 2.0),
(Element('O'), 3.2)],
dens=5.24,
ID=13)
m1.export(xray_units='sld')
m1.export(xray_units='n_db')
m1.export(xray_units='edens')
with self.assertRaises(ValueError):
m1.export(xray_units='test')
m2 = Material('B[10]4C', dens=2.55)
m2.export()
def calc_api(args):
if 'protein' in args:
try:
material = collect_protein(args['protein'])
except Exception as e:
return repr(e)
else:
name = args.get('name', default='protein')
elif 'dna' in args:
try:
material = collect_dna(args['dna'])
except Exception as e:
return repr(e)
else:
name = args.get('name', default='DNA')
elif 'rna' in args:
try:
material = collect_rna(args['rna'])
except Exception as e:
return repr(e)
else:
name = args.get('name', default='RNA')
elif 'formula' in args and 'density' in args:
f = Formula(args['formula'], sort=False)
try:
material = Material(f, dens=float(args['density']))
except Exception as e:
return repr(e)
else:
name = args.get('name', default='User Query')
else:
return 'Could not calculate, missing formula and density or protein/dna/rna sequence'
material.name = name
if args.get('material_description', default='') != '':
material.extra_data['description'] = args['material_description']
out = material.export(xray_units=args.get('xray_unit', 'edens'))
return json.dumps(out, indent=' ')