def initialize_material(self):
# setup input data
self.kwargs = self.material.kwargs
# setup the tolerance
self.first = self.material.reciprocal_space_first
self.last = self.material.reciprocal_space_last
data = load_data(self.material.reciprocal_space_filename)
self.q = data[:, get_index_of_function("Q", ReciprocalSpaceHeaders)]
self.sq = data[:,
get_index_of_function("S(Q)", ReciprocalSpaceHeaders)]
self.fq = data[:,
get_index_of_function("Q[S(Q)-1]",
ReciprocalSpaceHeaders)]
self.fq_keen = data[:,
get_index_of_function("FK(Q)",
ReciprocalSpaceHeaders)]
self.dcs = data[:,
get_index_of_function("DCS(Q)", ReciprocalSpaceHeaders
)]
# targets for 1st peaks
self.sq_target = self.material.sq_target
self.fq_target = self.material.fq_target
self.fq_keen_target = self.material.fq_keen_target
self.dcs_target = self.material.dcs_target
def initialize_material(self):
# setup input data
self.kwargs = self.material.kwargs
# setup the first, last indices
self.real_space_first = self.material.real_space_first
self.real_space_last = self.material.real_space_last
data = load_data(self.material.real_space_filename)
self.r = data[:, get_index_of_function("r", RealSpaceHeaders)]
self.gofr = data[:, get_index_of_function("g(r)", RealSpaceHeaders)]
self.GofR = data[:, get_index_of_function("G(r)", RealSpaceHeaders)]
self.GKofR = data[:, get_index_of_function("GK(r)", RealSpaceHeaders)]
# targets for 1st peaks
self.gofr_ff_target = self.material.gofr_ff_target
self.GofR_ff_target = self.material.GofR_ff_target
self.GKofR_ff_target = self.material.GKofR_ff_target
data = load_data(self.material.reciprocal_space_filename)
self.q = data[:, get_index_of_function("Q", ReciprocalSpaceHeaders)]
self.sq = data[:,
get_index_of_function("S(Q)", ReciprocalSpaceHeaders)]
self.fq = data[:,
get_index_of_function("Q[S(Q)-1]",
ReciprocalSpaceHeaders)]
self.fq_keen = data[:,
get_index_of_function("FK(Q)",
ReciprocalSpaceHeaders)]
self.dcs = data[:,
get_index_of_function("DCS(Q)", ReciprocalSpaceHeaders
)]
def initialize_material(self):
# setup input data
self.kwargs = self.material.kwargs
# setup the tolerance
self.first = self.material.real_space_first
self.last = self.material.real_space_last
data = load_data(self.material.real_space_filename)
self.r = data[:, get_index_of_function("r", RealSpaceHeaders)]
self.gofr = data[:, get_index_of_function("g(r)", RealSpaceHeaders)]
self.GofR = data[:, get_index_of_function("G(r)", RealSpaceHeaders)]
self.GKofR = data[:, get_index_of_function("GK(r)", RealSpaceHeaders)]
# targets for 1st peaks
self.gofr_target = self.material.gofr_target
self.GofR_target = self.material.GofR_target
self.GKofR_target = self.material.GKofR_target