Class containing functions for the N-state model.
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_CoM(self,
pivot_point=None,
centre=None)
Centre of mass analysis. |
source code
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_cone_pdb(self,
cone_type=None,
scale=1.0,
file=None,
dir=None,
force=False)
Create a PDB file containing a geometric object representing the
various cone models. |
source code
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numpy rank-3 array, numpy rank-1 array.
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tuple of (list, numpy rank-1 array, numpy rank-1 array, numpy rank-1
array)
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numpy rank-1 array.
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_target_fn_setup(self,
sim_index=None,
scaling=True)
Initialise the target function for optimisation or direct
calculation. |
source code
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list of [SpinContainer instance, str, str] or [InteratomContainer
instance, str, str]
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list of floats
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float
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grid_search(self,
lower=None,
upper=None,
inc=None,
constraints=False,
verbosity=0,
sim_index=None)
The grid search function. |
source code
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bool
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list of float
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minimise(self,
min_algor=None,
min_options=None,
func_tol=None,
grad_tol=None,
max_iterations=None,
constraints=False,
scaling=True,
verbosity=0,
sim_index=None,
lower=None,
upper=None,
inc=None)
Minimisation function. |
source code
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tuple of (int, int, float)
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list of (float or None)
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str
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list of float
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str
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str
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set_param_values(self,
param=None,
value=None,
spin_id=None,
error=False,
force=True)
Set the N-state model parameter values. |
source code
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list of float
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Inherited from api_base.API_base :
back_calc_ri ,
bmrb_read ,
bmrb_write ,
constraint_algorithm ,
data_init ,
data_names ,
data_type ,
deselect ,
duplicate_data ,
eliminate ,
get_param_names ,
get_param_values ,
has_errors ,
model_desc ,
model_loop ,
model_type ,
molmol_macro ,
num_instances ,
overfit_deselect ,
pymol_macro ,
read_columnar_results ,
return_conversion_factor ,
return_data_desc ,
return_value ,
set_selected_sim ,
set_update ,
sim_return_chi2 ,
sim_return_selected ,
skip_function ,
test_grid_ops
Inherited from object :
__delattr__ ,
__format__ ,
__getattribute__ ,
__hash__ ,
__new__ ,
__reduce__ ,
__reduce_ex__ ,
__repr__ ,
__setattr__ ,
__sizeof__ ,
__str__ ,
__subclasshook__
Inherited from api_common.API_common (private):
_base_data_loop_spin ,
_create_mc_relax_data ,
_data_init_dummy ,
_data_init_spin ,
_eliminate_false ,
_has_errors_spin ,
_is_spin_param_true ,
_model_loop_single_global ,
_model_loop_spin ,
_model_type_global ,
_model_type_local ,
_num_instances_spin ,
_overfit_deselect_dummy ,
_return_data_relax_data ,
_return_error_relax_data ,
_return_no_conversion_factor ,
_return_value_general ,
_set_error_spin ,
_set_param_values_global ,
_set_param_values_spin ,
_set_selected_sim_global ,
_set_selected_sim_spin ,
_set_update ,
_sim_init_values_spin ,
_sim_pack_relax_data ,
_sim_return_chi2_spin ,
_sim_return_param_spin ,
_sim_return_selected_global ,
_sim_return_selected_spin ,
_test_grid_ops_general
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