[17bbadd] | 1 | """ |
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| 2 | Product model |
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| 3 | ------------- |
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| 4 | |
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| 5 | The product model multiplies the structure factor by the form factor, |
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| 6 | modulated by the effective radius of the form. The resulting model |
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| 7 | has a attributes of both the model description (with parameters, etc.) |
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| 8 | and the module evaluator (with call, release, etc.). |
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| 9 | |
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| 10 | To use it, first load form factor P and structure factor S, then create |
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[6dc78e4] | 11 | *make_product_info(P, S)*. |
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[17bbadd] | 12 | """ |
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[6dc78e4] | 13 | from __future__ import print_function, division |
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| 14 | |
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[d32de68] | 15 | from collections import OrderedDict |
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| 16 | |
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[6dc78e4] | 17 | from copy import copy |
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[7ae2b7f] | 18 | import numpy as np # type: ignore |
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[17bbadd] | 19 | |
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[33d7be3] | 20 | from .modelinfo import ParameterTable, ModelInfo, Parameter, parse_parameter |
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[9eb3632] | 21 | from .kernel import KernelModel, Kernel |
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[6dc78e4] | 22 | from .details import make_details, dispersion_mesh |
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[f619de7] | 23 | |
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[2d81cfe] | 24 | # pylint: disable=unused-import |
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[f619de7] | 25 | try: |
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[aa44a6a] | 26 | from typing import Tuple, Callable, Union |
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[f619de7] | 27 | except ImportError: |
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| 28 | pass |
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[2d81cfe] | 29 | else: |
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| 30 | from .modelinfo import ParameterSet |
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| 31 | # pylint: enable=unused-import |
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[17bbadd] | 32 | |
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[6d6508e] | 33 | # TODO: make estimates available to constraints |
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| 34 | #ESTIMATED_PARAMETERS = [ |
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[6dc78e4] | 35 | # ["est_radius_effective", "A", 0.0, [0, np.inf], "", "Estimated effective radius"], |
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[6d6508e] | 36 | # ["est_volume_ratio", "", 1.0, [0, np.inf], "", "Estimated volume ratio"], |
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| 37 | #] |
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[17bbadd] | 38 | |
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[5024a56] | 39 | STRUCTURE_MODE_ID = "structure_factor_mode" |
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| 40 | RADIUS_MODE_ID = "radius_effective_mode" |
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[6e7ba14] | 41 | RADIUS_ID = "radius_effective" |
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| 42 | VOLFRAC_ID = "volfraction" |
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| 43 | def make_extra_pars(p_info): |
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| 44 | pars = [] |
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| 45 | if p_info.have_Fq: |
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[c0131d44] | 46 | par = parse_parameter( |
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[5024a56] | 47 | STRUCTURE_MODE_ID, |
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[c0131d44] | 48 | "", |
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| 49 | 0, |
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| 50 | [["P*S","P*(1+beta*(S-1))"]], |
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| 51 | "", |
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| 52 | "Structure factor calculation") |
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[6e7ba14] | 53 | pars.append(par) |
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| 54 | if p_info.effective_radius_type is not None: |
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[2773c66] | 55 | par = parse_parameter( |
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[5024a56] | 56 | RADIUS_MODE_ID, |
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[2773c66] | 57 | "", |
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[99658f6] | 58 | 1, |
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[2773c66] | 59 | [["unconstrained"] + p_info.effective_radius_type], |
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| 60 | "", |
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| 61 | "Effective radius calculation") |
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[6e7ba14] | 62 | pars.append(par) |
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| 63 | return pars |
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[6dc78e4] | 64 | |
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[17bbadd] | 65 | def make_product_info(p_info, s_info): |
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[f619de7] | 66 | # type: (ModelInfo, ModelInfo) -> ModelInfo |
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[17bbadd] | 67 | """ |
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| 68 | Create info block for product model. |
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| 69 | """ |
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[6dc78e4] | 70 | # Make sure effective radius is the first parameter and |
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| 71 | # make sure volume fraction is the second parameter of the |
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| 72 | # structure factor calculator. Structure factors should not |
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| 73 | # have any magnetic parameters |
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[058460c] | 74 | if not len(s_info.parameters.kernel_parameters) >= 2: |
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[6e7ba14] | 75 | raise TypeError("S needs {} and {} as its first parameters".format(RADIUS_ID, VOLFRAC_ID)) |
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| 76 | if not s_info.parameters.kernel_parameters[0].id == RADIUS_ID: |
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| 77 | raise TypeError("S needs {} as first parameter".format(RADIUS_ID)) |
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| 78 | if not s_info.parameters.kernel_parameters[1].id == VOLFRAC_ID: |
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| 79 | raise TypeError("S needs {} as second parameter".format(VOLFRAC_ID)) |
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[f88e248] | 80 | if not s_info.parameters.magnetism_index == []: |
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| 81 | raise TypeError("S should not have SLD parameters") |
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[f619de7] | 82 | p_id, p_name, p_pars = p_info.id, p_info.name, p_info.parameters |
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| 83 | s_id, s_name, s_pars = s_info.id, s_info.name, s_info.parameters |
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[6d6508e] | 84 | |
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[6e7ba14] | 85 | # Create list of parameters for the combined model. If there |
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[f88e248] | 86 | # are any names in P that overlap with those in S, modify the name in S |
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| 87 | # to distinguish it. |
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| 88 | p_set = set(p.id for p in p_pars.kernel_parameters) |
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| 89 | s_list = [(_tag_parameter(par) if par.id in p_set else par) |
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[6e7ba14] | 90 | for par in s_pars.kernel_parameters] |
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[f88e248] | 91 | # Check if still a collision after renaming. This could happen if for |
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| 92 | # example S has volfrac and P has both volfrac and volfrac_S. |
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| 93 | if any(p.id in p_set for p in s_list): |
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| 94 | raise TypeError("name collision: P has P.name and P.name_S while S has S.name") |
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| 95 | |
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[6e7ba14] | 96 | # make sure effective radius is not a polydisperse parameter in product |
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| 97 | s_list[0] = copy(s_list[0]) |
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| 98 | s_list[0].polydisperse = False |
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| 99 | |
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[6dc78e4] | 100 | translate_name = dict((old.id, new.id) for old, new |
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[6e7ba14] | 101 | in zip(s_pars.kernel_parameters, s_list)) |
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| 102 | combined_pars = p_pars.kernel_parameters + s_list + make_extra_pars(p_info) |
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[f619de7] | 103 | parameters = ParameterTable(combined_pars) |
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[6dc78e4] | 104 | parameters.max_pd = p_pars.max_pd + s_pars.max_pd |
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[765eb0e] | 105 | def random(): |
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| 106 | combined_pars = p_info.random() |
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[6e7ba14] | 107 | s_names = set(par.id for par in s_pars.kernel_parameters) |
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[765eb0e] | 108 | combined_pars.update((translate_name[k], v) |
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[2d81cfe] | 109 | for k, v in s_info.random().items() |
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| 110 | if k in s_names) |
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[765eb0e] | 111 | return combined_pars |
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[6d6508e] | 112 | |
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| 113 | model_info = ModelInfo() |
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[6a5ccfb] | 114 | model_info.id = '@'.join((p_id, s_id)) |
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| 115 | model_info.name = '@'.join((p_name, s_name)) |
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[6d6508e] | 116 | model_info.filename = None |
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| 117 | model_info.title = 'Product of %s and %s'%(p_name, s_name) |
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| 118 | model_info.description = model_info.title |
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| 119 | model_info.docs = model_info.title |
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| 120 | model_info.category = "custom" |
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[f619de7] | 121 | model_info.parameters = parameters |
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[765eb0e] | 122 | model_info.random = random |
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[6d6508e] | 123 | #model_info.single = p_info.single and s_info.single |
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| 124 | model_info.structure_factor = False |
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| 125 | model_info.variant_info = None |
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| 126 | #model_info.tests = [] |
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| 127 | #model_info.source = [] |
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[6dc78e4] | 128 | # Remember the component info blocks so we can build the model |
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[6d6508e] | 129 | model_info.composition = ('product', [p_info, s_info]) |
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[439ffcd] | 130 | model_info.hidden = p_info.hidden |
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[ee95012] | 131 | if getattr(p_info, 'profile', None) is not None: |
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[edb0f85] | 132 | profile_pars = set(p.id for p in p_info.parameters.kernel_parameters) |
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[ee95012] | 133 | def profile(**kwargs): |
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[edb0f85] | 134 | # extract the profile args |
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| 135 | kwargs = dict((k, v) for k, v in kwargs.items() if k in profile_pars) |
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| 136 | return p_info.profile(**kwargs) |
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[ee95012] | 137 | else: |
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| 138 | profile = None |
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| 139 | model_info.profile = profile |
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[439ffcd] | 140 | model_info.profile_axes = p_info.profile_axes |
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[edb0f85] | 141 | |
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[8f04da4] | 142 | # TODO: delegate random to p_info, s_info |
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| 143 | #model_info.random = lambda: {} |
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[f88e248] | 144 | |
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[765eb0e] | 145 | ## Show the parameter table |
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[f88e248] | 146 | #from .compare import get_pars, parlist |
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| 147 | #print("==== %s ====="%model_info.name) |
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[765eb0e] | 148 | #values = get_pars(model_info) |
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[f88e248] | 149 | #print(parlist(model_info, values, is2d=True)) |
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[17bbadd] | 150 | return model_info |
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| 151 | |
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[f88e248] | 152 | def _tag_parameter(par): |
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| 153 | """ |
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| 154 | Tag the parameter name with _S to indicate that the parameter comes from |
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| 155 | the structure factor parameter set. This is only necessary if the |
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| 156 | form factor model includes a parameter of the same name as a parameter |
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| 157 | in the structure factor. |
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| 158 | """ |
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[6dc78e4] | 159 | par = copy(par) |
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[f88e248] | 160 | # Protect against a vector parameter in S by appending the vector length |
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| 161 | # to the renamed parameter. Note: haven't tested this since no existing |
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| 162 | # structure factor models contain vector parameters. |
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| 163 | vector_length = par.name[len(par.id):] |
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[6dc78e4] | 164 | par.id = par.id + "_S" |
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[f88e248] | 165 | par.name = par.id + vector_length |
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[6dc78e4] | 166 | return par |
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| 167 | |
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[e44432d] | 168 | def _intermediates( |
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| 169 | F1, # type: np.ndarray |
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| 170 | F2, # type: np.ndarray |
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| 171 | S, # type: np.ndarray |
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| 172 | scale, # type: float |
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| 173 | effective_radius, # type: float |
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| 174 | beta_mode, # type: bool |
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| 175 | ): |
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[2773c66] | 176 | # type: (...) -> OrderedDict[str, Union[np.ndarray, float]] |
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[d32de68] | 177 | """ |
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[e44432d] | 178 | Returns intermediate results for beta approximation-enabled product. |
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| 179 | The result may be an array or a float. |
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[d32de68] | 180 | """ |
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[e44432d] | 181 | if beta_mode: |
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| 182 | # TODO: 1. include calculated Q vector |
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| 183 | # TODO: 2. consider implications if there are intermediate results in P(Q) |
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| 184 | parts = OrderedDict(( |
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| 185 | ("P(Q)", scale*F2), |
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| 186 | ("S(Q)", S), |
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| 187 | ("beta(Q)", F1**2 / F2), |
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| 188 | ("S_eff(Q)", 1 + (F1**2 / F2)*(S-1)), |
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| 189 | ("effective_radius", effective_radius), |
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| 190 | # ("I(Q)", scale*(F2 + (F1**2)*(S-1)) + bg), |
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| 191 | )) |
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| 192 | else: |
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| 193 | parts = OrderedDict(( |
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| 194 | ("P(Q)", scale*F2), |
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| 195 | ("S(Q)", S), |
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| 196 | ("effective_radius", effective_radius), |
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| 197 | )) |
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| 198 | return parts |
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[d32de68] | 199 | |
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[f619de7] | 200 | class ProductModel(KernelModel): |
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[72a081d] | 201 | def __init__(self, model_info, P, S): |
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[f619de7] | 202 | # type: (ModelInfo, KernelModel, KernelModel) -> None |
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[146793b] | 203 | #: Combined info plock for the product model |
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[72a081d] | 204 | self.info = model_info |
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[146793b] | 205 | #: Form factor modelling individual particles. |
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[17bbadd] | 206 | self.P = P |
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[146793b] | 207 | #: Structure factor modelling interaction between particles. |
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[17bbadd] | 208 | self.S = S |
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[c036ddb] | 209 | |
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[146793b] | 210 | #: Model precision. This is not really relevant, since it is the |
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| 211 | #: individual P and S models that control the effective dtype, |
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| 212 | #: converting the q-vectors to the correct type when the kernels |
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| 213 | #: for each are created. Ideally this should be set to the more |
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| 214 | #: precise type to avoid loss of precision, but precision in q is |
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| 215 | #: not critical (single is good enough for our purposes), so it just |
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| 216 | #: uses the precision of the form factor. |
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| 217 | self.dtype = P.dtype # type: np.dtype |
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[17bbadd] | 218 | |
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[6dc78e4] | 219 | def make_kernel(self, q_vectors): |
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[f619de7] | 220 | # type: (List[np.ndarray]) -> Kernel |
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[17bbadd] | 221 | # Note: may be sending the q_vectors to the GPU twice even though they |
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| 222 | # are only needed once. It would mess up modularity quite a bit to |
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| 223 | # handle this optimally, especially since there are many cases where |
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| 224 | # separate q vectors are needed (e.g., form in python and structure |
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| 225 | # in opencl; or both in opencl, but one in single precision and the |
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| 226 | # other in double precision). |
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[c036ddb] | 227 | |
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[f619de7] | 228 | p_kernel = self.P.make_kernel(q_vectors) |
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| 229 | s_kernel = self.S.make_kernel(q_vectors) |
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[17bbadd] | 230 | return ProductKernel(self.info, p_kernel, s_kernel) |
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| 231 | |
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| 232 | def release(self): |
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[f619de7] | 233 | # type: (None) -> None |
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[17bbadd] | 234 | """ |
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| 235 | Free resources associated with the model. |
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| 236 | """ |
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| 237 | self.P.release() |
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| 238 | self.S.release() |
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| 239 | |
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| 240 | |
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[f619de7] | 241 | class ProductKernel(Kernel): |
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[17bbadd] | 242 | def __init__(self, model_info, p_kernel, s_kernel): |
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[f619de7] | 243 | # type: (ModelInfo, Kernel, Kernel) -> None |
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[17bbadd] | 244 | self.info = model_info |
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| 245 | self.p_kernel = p_kernel |
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| 246 | self.s_kernel = s_kernel |
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[6dc78e4] | 247 | self.dtype = p_kernel.dtype |
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| 248 | self.results = [] # type: List[np.ndarray] |
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| 249 | |
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| 250 | def __call__(self, call_details, values, cutoff, magnetic): |
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| 251 | # type: (CallDetails, np.ndarray, float, bool) -> np.ndarray |
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[e44432d] | 252 | |
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[6dc78e4] | 253 | p_info, s_info = self.info.composition[1] |
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[e44432d] | 254 | p_npars = p_info.parameters.npars |
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| 255 | p_length = call_details.length[:p_npars] |
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| 256 | p_offset = call_details.offset[:p_npars] |
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| 257 | s_npars = s_info.parameters.npars |
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| 258 | s_length = call_details.length[p_npars:p_npars+s_npars] |
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| 259 | s_offset = call_details.offset[p_npars:p_npars+s_npars] |
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| 260 | |
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| 261 | # Beta mode parameter is the first parameter after P and S parameters |
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| 262 | have_beta_mode = p_info.have_Fq |
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| 263 | beta_mode_offset = 2+p_npars+s_npars |
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| 264 | beta_mode = (values[beta_mode_offset] > 0) if have_beta_mode else False |
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| 265 | if beta_mode and self.p_kernel.dim== '2d': |
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| 266 | raise NotImplementedError("beta not yet supported for 2D") |
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| 267 | |
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| 268 | # R_eff type parameter is the second parameter after P and S parameters |
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| 269 | # unless the model doesn't support beta mode, in which case it is first |
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| 270 | have_radius_type = p_info.effective_radius_type is not None |
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| 271 | radius_type_offset = 2+p_npars+s_npars + (1 if have_beta_mode else 0) |
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| 272 | radius_type = int(values[radius_type_offset]) if have_radius_type else 0 |
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| 273 | |
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| 274 | # Retrieve the volume fraction, which is the second of the |
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| 275 | # 'S' parameters in the parameter list, or 2+np in 0-origin, |
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| 276 | # as well as the scale and background. |
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| 277 | volfrac = values[3+p_npars] |
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| 278 | scale, background = values[0], values[1] |
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[6dc78e4] | 279 | |
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| 280 | # if there are magnetic parameters, they will only be on the |
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| 281 | # form factor P, not the structure factor S. |
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| 282 | nmagnetic = len(self.info.parameters.magnetism_index) |
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| 283 | if nmagnetic: |
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| 284 | spin_index = self.info.parameters.npars + 2 |
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| 285 | magnetism = values[spin_index: spin_index+3+3*nmagnetic] |
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| 286 | else: |
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| 287 | magnetism = [] |
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| 288 | nvalues = self.info.parameters.nvalues |
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| 289 | nweights = call_details.num_weights |
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| 290 | weights = values[nvalues:nvalues + 2*nweights] |
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| 291 | |
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| 292 | # Construct the calling parameters for P. |
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| 293 | p_details = make_details(p_info, p_length, p_offset, nweights) |
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[e44432d] | 294 | p_values = [ |
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| 295 | [1., 0.], # scale=1, background=0, |
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| 296 | values[2:2+p_npars], |
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| 297 | magnetism, |
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| 298 | weights] |
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[6dc78e4] | 299 | spacer = (32 - sum(len(v) for v in p_values)%32)%32 |
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| 300 | p_values.append([0.]*spacer) |
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| 301 | p_values = np.hstack(p_values).astype(self.p_kernel.dtype) |
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| 302 | |
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| 303 | # Construct the calling parameters for S. |
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[e44432d] | 304 | if radius_type > 0: |
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| 305 | # If R_eff comes from form factor, make sure it is monodisperse. |
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| 306 | # weight is set to 1 later, after the value array is created |
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| 307 | s_length[0] = 1 |
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| 308 | s_details = make_details(s_info, s_length, s_offset, nweights) |
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[9951a86] | 309 | s_values = [ |
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[e44432d] | 310 | [1., 0.], # scale=1, background=0, |
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[6e7ba14] | 311 | values[2+p_npars:2+p_npars+s_npars], |
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| 312 | weights, |
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[9951a86] | 313 | ] |
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[6dc78e4] | 314 | spacer = (32 - sum(len(v) for v in s_values)%32)%32 |
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| 315 | s_values.append([0.]*spacer) |
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| 316 | s_values = np.hstack(s_values).astype(self.s_kernel.dtype) |
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[17bbadd] | 317 | |
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[e44432d] | 318 | # Call the form factor kernel to compute <F> and <F^2>. |
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| 319 | # If the model doesn't support Fq the returned <F> will be None. |
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| 320 | F1, F2, effective_radius, shell_volume, volume_ratio = self.p_kernel.Fq( |
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| 321 | p_details, p_values, cutoff, magnetic, radius_type) |
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| 322 | |
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| 323 | # Call the structure factor kernel to compute S. |
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| 324 | # Plug R_eff from the form factor into structure factor parameters |
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| 325 | # and scale volume fraction by form:shell volume ratio. These changes |
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| 326 | # needs to be both in the initial value slot as well as the |
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| 327 | # polydispersity distribution slot in the values array due to |
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| 328 | # implementation details in kernel_iq.c. |
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| 329 | #print("R_eff=%d:%g, volfrac=%g, volume ratio=%g"%(radius_type, effective_radius, volfrac, volume_ratio)) |
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| 330 | if radius_type > 0: |
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[39a06c9] | 331 | # set the value to the model R_eff and set the weight to 1 |
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[e44432d] | 332 | s_values[2] = s_values[2+s_npars+s_offset[0]] = effective_radius |
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| 333 | s_values[2+s_npars+s_offset[0]+nweights] = 1.0 |
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| 334 | s_values[3] = s_values[2+s_npars+s_offset[1]] = volfrac*volume_ratio |
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| 335 | S = self.s_kernel.Iq(s_details, s_values, cutoff, False) |
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| 336 | |
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| 337 | # Determine overall scale factor. Hollow shapes are weighted by |
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| 338 | # shell_volume, so that is needed for volume normalization. For |
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| 339 | # solid shapes we can use shell_volume as well since it is equal |
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| 340 | # to form volume. |
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| 341 | combined_scale = scale*volfrac/shell_volume |
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| 342 | |
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| 343 | # Combine form factor and structure factor |
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| 344 | #print("beta", beta_mode, F1, F2, S) |
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| 345 | PS = F2 + F1**2*(S-1) if beta_mode else F2*S |
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| 346 | final_result = combined_scale*PS + background |
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| 347 | |
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| 348 | # Capture intermediate values so user can see them. These are |
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| 349 | # returned as a lazy evaluator since they are only needed in the |
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| 350 | # GUI, and not for each evaluation during a fit. |
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| 351 | # TODO: return the results structure with the final results |
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| 352 | # That way the model calcs are idempotent. Further, we can |
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| 353 | # generalize intermediates to various other model types if we put it |
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| 354 | # kernel calling interface. Could do this as an "optional" |
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| 355 | # return value in the caller, though in that case we could return |
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| 356 | # the results directly rather than through a lazy evaluator. |
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| 357 | self.results = lambda: _intermediates( |
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| 358 | F1, F2, S, combined_scale, effective_radius, beta_mode) |
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[d3ffeb7] | 359 | |
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[01c8d9e] | 360 | return final_result |
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[17bbadd] | 361 | |
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| 362 | def release(self): |
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[f619de7] | 363 | # type: () -> None |
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[17bbadd] | 364 | self.p_kernel.release() |
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[f619de7] | 365 | self.s_kernel.release() |
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