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assemble_param_vector(self,
index=None,
sim_index=None)
Function for assembling various pieces of data into a Numeric
parameter array. |
source code
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assemble_scaling_matrix(self,
index=None,
scaling=1)
Function for creating the scaling matrix. |
source code
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assign_function(self,
run=None,
i=None,
intensity=None)
Function for assigning peak intensity data to either the reference or
saturated spectra. |
source code
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back_calc(self,
run=None,
index=None,
relax_time_index=None)
Back-calculation of peak intensity for the given relaxation time. |
source code
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create_mc_data(self,
run,
i)
Function for creating the Monte Carlo peak intensity data. |
source code
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data_init(self)
Function for initialising the data structures. |
source code
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disassemble_param_vector(self,
index=None,
sim_index=None)
Function for disassembling the parameter vector. |
source code
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grid_search(self,
run,
lower,
upper,
inc,
constraints,
print_flag,
sim_index=None)
The grid search function. |
source code
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grid_search_setup(self,
index=None)
The grid search setup function. |
source code
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mean_and_error(self,
run=None,
print_flag=0)
Function for calculating the average intensity and standard deviation
of all spectra. |
source code
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minimise(self,
run=None,
min_algor=None,
min_options=None,
func_tol=None,
grad_tol=None,
max_iterations=None,
constraints=0,
scaling=1,
print_flag=0,
sim_index=None)
Relaxation curve fitting function. |
source code
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model_setup(self,
model,
params)
Function for updating various data structures dependant on the model
selected. |
source code
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num_instances(self,
run=None)
Function for returning the number of instances. |
source code
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overfit_deselect(self,
run)
Function for deselecting residues without sufficient data to support
minimisation |
source code
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read(self,
run=None,
file=None,
dir=None,
relax_time=0.0,
format=None,
heteronuc=None,
proton=None,
int_col=None)
Function for reading peak intensity data. |
source code
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return_conversion_factor(self,
stat_type)
Dummy function for returning 1.0. |
source code
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return_data_name(self,
name)
Relaxation curve fitting data type string matching patterns
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
source code
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return_grace_string(self,
data_type)
Function for returning the Grace string representing the data type
for axis labelling. |
source code
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return_units(self,
stat_type)
Dummy function which returns None as the stats have no units. |
source code
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select_model(self,
run=None,
model=' exp ' )
Function for selecting the model of the exponential curve. |
source code
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set_doc(self)
Relaxation curve fitting set details
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
source code
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set_selected_sim(self,
run,
instance,
select_sim)
Function for returning the array of selected simulation flags. |
source code
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sim_pack_data(self,
run,
i,
sim_data)
Function for packing Monte Carlo simulation data. |
source code
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Inherited from base_class.Common_functions :
has_errors ,
return_value ,
set ,
set_error ,
set_update ,
sim_init_values ,
sim_return_param ,
sim_return_selected
|