def saxs_to_pif_properties(self,q_I,T_C):
#props = []
#for i in range(len(q)):
pq = pifobj.Property()
n_qpoints = q_I.shape[0]
### property: scattered intensity
pI = pifobj.Property()
pI.name = 'SAXS intensity'
pI.scalars = [pifobj.Scalar(q_I[i,1]) for i in range(n_qpoints)]
pI.units = 'counts'
pI.conditions = []
pI.conditions.append( pifobj.Value('SAXS scattering vector',
[pifobj.Scalar(q_I[i,0]) for i in range(n_qpoints)],
None,None,'1/Angstrom') )
pI.conditions.append(pifobj.Value('temperature',[pifobj.Scalar(T_C)],None,None,'degrees Celsius'))
return [pq,pI]
def feature_property(self, fval, fname, funits=''):
pf = pifobj.Property()
pf.name = fname
pf.scalars = [pifobj.Scalar(fval)]
if funits:
pf.units = funits
return pf
def q_I_property(self, q_I):
pI = pifobj.Property()
n_qpoints = q_I.shape[0]
pI.scalars = [pifobj.Scalar(q_I[i, 1]) for i in range(n_qpoints)]
pI.units = 'counts'
pI.conditions = []
pI.conditions.append(
pifobj.Value('scattering vector',
[pifobj.Scalar(q_I[i, 0]) for i in range(n_qpoints)],
None, None, None, '1/Angstrom'))
return pI
def time_feature_property(self, t_f, fname, funits=''):
pf = pifobj.Property()
pf.name = fname
npts = t_f.shape[0]
pf.scalars = [pifobj.Scalar(t_f[i, 1]) for i in range(npts)]
if funits:
pf.units = funits
pf.conditions = []
pf.conditions.append(
pifobj.Value('reaction time',
[pifobj.Scalar(t_f[i, 0]) for i in range(npts)], None,
None, None, 'seconds'))
return pf
def scalar_property(fname, fval, desc=None, data_type=None, funits=None):
pf = pifobj.Property()
pf.name = fname
if isinstance(fval, list):
pf.scalars = [pifobj.Scalar(v) for v in fval]
else:
pf.scalars = [pifobj.Scalar(fval)]
if desc:
pf.tags = [desc]
if data_type:
pf.dataType = data_type
if funits:
pf.units = funits
return pf
def q_I_property(q_I,
qunits='1/Angstrom',
Iunits='arb',
propname='SAXS intensity'):
pI = pifobj.Property()
n_qpoints = q_I.shape[0]
pI.scalars = [pifobj.Scalar(q_I[i, 1]) for i in range(n_qpoints)]
pI.units = Iunits
pI.conditions = []
pI.conditions.append(
pifobj.Value('scattering vector',
[pifobj.Scalar(q_I[i, 0]) for i in range(n_qpoints)],
None, None, None, qunits))
pI.name = propname
return pI