[8a20be5] | 1 | #!/usr/bin/env python |
---|
| 2 | # -*- coding: utf-8 -*- |
---|
[caeb06d] | 3 | """ |
---|
| 4 | Program to compare models using different compute engines. |
---|
| 5 | |
---|
| 6 | This program lets you compare results between OpenCL and DLL versions |
---|
| 7 | of the code and between precision (half, fast, single, double, quad), |
---|
| 8 | where fast precision is single precision using native functions for |
---|
| 9 | trig, etc., and may not be completely IEEE 754 compliant. This lets |
---|
| 10 | make sure that the model calculations are stable, or if you need to |
---|
[9cfcac8] | 11 | tag the model as double precision only. |
---|
[caeb06d] | 12 | |
---|
[9cfcac8] | 13 | Run using ./compare.sh (Linux, Mac) or compare.bat (Windows) in the |
---|
[caeb06d] | 14 | sasmodels root to see the command line options. |
---|
| 15 | |
---|
[9cfcac8] | 16 | Note that there is no way within sasmodels to select between an |
---|
| 17 | OpenCL CPU device and a GPU device, but you can do so by setting the |
---|
[caeb06d] | 18 | PYOPENCL_CTX environment variable ahead of time. Start a python |
---|
| 19 | interpreter and enter:: |
---|
| 20 | |
---|
| 21 | import pyopencl as cl |
---|
| 22 | cl.create_some_context() |
---|
| 23 | |
---|
| 24 | This will prompt you to select from the available OpenCL devices |
---|
| 25 | and tell you which string to use for the PYOPENCL_CTX variable. |
---|
| 26 | On Windows you will need to remove the quotes. |
---|
| 27 | """ |
---|
| 28 | |
---|
| 29 | from __future__ import print_function |
---|
| 30 | |
---|
[190fc2b] | 31 | import sys |
---|
[a769b54] | 32 | import os |
---|
[190fc2b] | 33 | import math |
---|
| 34 | import datetime |
---|
| 35 | import traceback |
---|
[ff1fff5] | 36 | import re |
---|
[190fc2b] | 37 | |
---|
[7ae2b7f] | 38 | import numpy as np # type: ignore |
---|
[190fc2b] | 39 | |
---|
| 40 | from . import core |
---|
| 41 | from . import kerneldll |
---|
[6831fa0] | 42 | from . import exception |
---|
[a769b54] | 43 | from .data import plot_theory, empty_data1D, empty_data2D, load_data |
---|
[190fc2b] | 44 | from .direct_model import DirectModel |
---|
[f247314] | 45 | from .convert import revert_name, revert_pars, constrain_new_to_old |
---|
[ff1fff5] | 46 | from .generate import FLOAT_RE |
---|
[190fc2b] | 47 | |
---|
[dd7fc12] | 48 | try: |
---|
| 49 | from typing import Optional, Dict, Any, Callable, Tuple |
---|
[6831fa0] | 50 | except Exception: |
---|
[dd7fc12] | 51 | pass |
---|
| 52 | else: |
---|
| 53 | from .modelinfo import ModelInfo, Parameter, ParameterSet |
---|
| 54 | from .data import Data |
---|
[8d62008] | 55 | Calculator = Callable[[float], np.ndarray] |
---|
[dd7fc12] | 56 | |
---|
[caeb06d] | 57 | USAGE = """ |
---|
| 58 | usage: compare.py model N1 N2 [options...] [key=val] |
---|
| 59 | |
---|
| 60 | Compare the speed and value for a model between the SasView original and the |
---|
| 61 | sasmodels rewrite. |
---|
| 62 | |
---|
[8c65a33] | 63 | model or model1,model2 are the names of the models to compare (see below). |
---|
[caeb06d] | 64 | N1 is the number of times to run sasmodels (default=1). |
---|
| 65 | N2 is the number times to run sasview (default=1). |
---|
| 66 | |
---|
| 67 | Options (* for default): |
---|
| 68 | |
---|
| 69 | -plot*/-noplot plots or suppress the plot of the model |
---|
| 70 | -lowq*/-midq/-highq/-exq use q values up to 0.05, 0.2, 1.0, 10.0 |
---|
| 71 | -nq=128 sets the number of Q points in the data set |
---|
[e78edc4] | 72 | -zero indicates that q=0 should be included |
---|
[caeb06d] | 73 | -1d*/-2d computes 1d or 2d data |
---|
| 74 | -preset*/-random[=seed] preset or random parameters |
---|
[630156b] | 75 | -mono*/-poly force monodisperse or allow polydisperse demo parameters |
---|
[0b040de] | 76 | -magnetic/-nonmagnetic* suppress magnetism |
---|
[caeb06d] | 77 | -cutoff=1e-5* cutoff value for including a point in polydispersity |
---|
| 78 | -pars/-nopars* prints the parameter set or not |
---|
| 79 | -abs/-rel* plot relative or absolute error |
---|
| 80 | -linear/-log*/-q4 intensity scaling |
---|
| 81 | -hist/-nohist* plot histogram of relative error |
---|
| 82 | -res=0 sets the resolution width dQ/Q if calculating with resolution |
---|
| 83 | -accuracy=Low accuracy of the resolution calculation Low, Mid, High, Xhigh |
---|
| 84 | -edit starts the parameter explorer |
---|
[98d6cfc] | 85 | -default/-demo* use demo vs default parameters |
---|
[630156b] | 86 | -help/-html shows the model docs instead of running the model |
---|
[9068f4c] | 87 | -title="note" adds note to the plot title, after the model name |
---|
[a769b54] | 88 | -data="path" uses q, dq from the data file |
---|
[caeb06d] | 89 | |
---|
| 90 | Any two calculation engines can be selected for comparison: |
---|
| 91 | |
---|
| 92 | -single/-double/-half/-fast sets an OpenCL calculation engine |
---|
| 93 | -single!/-double!/-quad! sets an OpenMP calculation engine |
---|
| 94 | -sasview sets the sasview calculation engine |
---|
| 95 | |
---|
[8c65a33] | 96 | The default is -single -double. Note that the interpretation of quad |
---|
[caeb06d] | 97 | precision depends on architecture, and may vary from 64-bit to 128-bit, |
---|
| 98 | with 80-bit floats being common (1e-19 precision). |
---|
| 99 | |
---|
| 100 | Key=value pairs allow you to set specific values for the model parameters. |
---|
[8c65a33] | 101 | Key=value1,value2 to compare different values of the same parameter. |
---|
| 102 | value can be an expression including other parameters |
---|
[caeb06d] | 103 | """ |
---|
| 104 | |
---|
| 105 | # Update docs with command line usage string. This is separate from the usual |
---|
| 106 | # doc string so that we can display it at run time if there is an error. |
---|
| 107 | # lin |
---|
[d15a908] | 108 | __doc__ = (__doc__ # pylint: disable=redefined-builtin |
---|
| 109 | + """ |
---|
[caeb06d] | 110 | Program description |
---|
| 111 | ------------------- |
---|
| 112 | |
---|
[d15a908] | 113 | """ |
---|
| 114 | + USAGE) |
---|
[caeb06d] | 115 | |
---|
[750ffa5] | 116 | kerneldll.ALLOW_SINGLE_PRECISION_DLLS = True |
---|
[87985ca] | 117 | |
---|
[248561a] | 118 | # list of math functions for use in evaluating parameters |
---|
| 119 | MATH = dict((k,getattr(math, k)) for k in dir(math) if not k.startswith('_')) |
---|
| 120 | |
---|
[7cf2cfd] | 121 | # CRUFT python 2.6 |
---|
| 122 | if not hasattr(datetime.timedelta, 'total_seconds'): |
---|
| 123 | def delay(dt): |
---|
| 124 | """Return number date-time delta as number seconds""" |
---|
| 125 | return dt.days * 86400 + dt.seconds + 1e-6 * dt.microseconds |
---|
| 126 | else: |
---|
| 127 | def delay(dt): |
---|
| 128 | """Return number date-time delta as number seconds""" |
---|
| 129 | return dt.total_seconds() |
---|
| 130 | |
---|
| 131 | |
---|
[4f2478e] | 132 | class push_seed(object): |
---|
| 133 | """ |
---|
| 134 | Set the seed value for the random number generator. |
---|
| 135 | |
---|
| 136 | When used in a with statement, the random number generator state is |
---|
| 137 | restored after the with statement is complete. |
---|
| 138 | |
---|
| 139 | :Parameters: |
---|
| 140 | |
---|
| 141 | *seed* : int or array_like, optional |
---|
| 142 | Seed for RandomState |
---|
| 143 | |
---|
| 144 | :Example: |
---|
| 145 | |
---|
| 146 | Seed can be used directly to set the seed:: |
---|
| 147 | |
---|
| 148 | >>> from numpy.random import randint |
---|
| 149 | >>> push_seed(24) |
---|
| 150 | <...push_seed object at...> |
---|
| 151 | >>> print(randint(0,1000000,3)) |
---|
| 152 | [242082 899 211136] |
---|
| 153 | |
---|
| 154 | Seed can also be used in a with statement, which sets the random |
---|
| 155 | number generator state for the enclosed computations and restores |
---|
| 156 | it to the previous state on completion:: |
---|
| 157 | |
---|
| 158 | >>> with push_seed(24): |
---|
| 159 | ... print(randint(0,1000000,3)) |
---|
| 160 | [242082 899 211136] |
---|
| 161 | |
---|
| 162 | Using nested contexts, we can demonstrate that state is indeed |
---|
| 163 | restored after the block completes:: |
---|
| 164 | |
---|
| 165 | >>> with push_seed(24): |
---|
| 166 | ... print(randint(0,1000000)) |
---|
| 167 | ... with push_seed(24): |
---|
| 168 | ... print(randint(0,1000000,3)) |
---|
| 169 | ... print(randint(0,1000000)) |
---|
| 170 | 242082 |
---|
| 171 | [242082 899 211136] |
---|
| 172 | 899 |
---|
| 173 | |
---|
| 174 | The restore step is protected against exceptions in the block:: |
---|
| 175 | |
---|
| 176 | >>> with push_seed(24): |
---|
| 177 | ... print(randint(0,1000000)) |
---|
| 178 | ... try: |
---|
| 179 | ... with push_seed(24): |
---|
| 180 | ... print(randint(0,1000000,3)) |
---|
| 181 | ... raise Exception() |
---|
[dd7fc12] | 182 | ... except Exception: |
---|
[4f2478e] | 183 | ... print("Exception raised") |
---|
| 184 | ... print(randint(0,1000000)) |
---|
| 185 | 242082 |
---|
| 186 | [242082 899 211136] |
---|
| 187 | Exception raised |
---|
| 188 | 899 |
---|
| 189 | """ |
---|
| 190 | def __init__(self, seed=None): |
---|
[dd7fc12] | 191 | # type: (Optional[int]) -> None |
---|
[4f2478e] | 192 | self._state = np.random.get_state() |
---|
| 193 | np.random.seed(seed) |
---|
| 194 | |
---|
| 195 | def __enter__(self): |
---|
[dd7fc12] | 196 | # type: () -> None |
---|
| 197 | pass |
---|
[4f2478e] | 198 | |
---|
[b32dafd] | 199 | def __exit__(self, exc_type, exc_value, traceback): |
---|
[dd7fc12] | 200 | # type: (Any, BaseException, Any) -> None |
---|
| 201 | # TODO: better typing for __exit__ method |
---|
[4f2478e] | 202 | np.random.set_state(self._state) |
---|
| 203 | |
---|
[7cf2cfd] | 204 | def tic(): |
---|
[dd7fc12] | 205 | # type: () -> Callable[[], float] |
---|
[7cf2cfd] | 206 | """ |
---|
| 207 | Timer function. |
---|
| 208 | |
---|
| 209 | Use "toc=tic()" to start the clock and "toc()" to measure |
---|
| 210 | a time interval. |
---|
| 211 | """ |
---|
| 212 | then = datetime.datetime.now() |
---|
| 213 | return lambda: delay(datetime.datetime.now() - then) |
---|
| 214 | |
---|
| 215 | |
---|
| 216 | def set_beam_stop(data, radius, outer=None): |
---|
[dd7fc12] | 217 | # type: (Data, float, float) -> None |
---|
[7cf2cfd] | 218 | """ |
---|
| 219 | Add a beam stop of the given *radius*. If *outer*, make an annulus. |
---|
| 220 | |
---|
[dd7fc12] | 221 | Note: this function does not require sasview |
---|
[7cf2cfd] | 222 | """ |
---|
| 223 | if hasattr(data, 'qx_data'): |
---|
| 224 | q = np.sqrt(data.qx_data**2 + data.qy_data**2) |
---|
| 225 | data.mask = (q < radius) |
---|
| 226 | if outer is not None: |
---|
| 227 | data.mask |= (q >= outer) |
---|
| 228 | else: |
---|
| 229 | data.mask = (data.x < radius) |
---|
| 230 | if outer is not None: |
---|
| 231 | data.mask |= (data.x >= outer) |
---|
| 232 | |
---|
[8a20be5] | 233 | |
---|
[ec7e360] | 234 | def parameter_range(p, v): |
---|
[dd7fc12] | 235 | # type: (str, float) -> Tuple[float, float] |
---|
[87985ca] | 236 | """ |
---|
[ec7e360] | 237 | Choose a parameter range based on parameter name and initial value. |
---|
[87985ca] | 238 | """ |
---|
[8bd7b77] | 239 | # process the polydispersity options |
---|
[ec7e360] | 240 | if p.endswith('_pd_n'): |
---|
[dd7fc12] | 241 | return 0., 100. |
---|
[ec7e360] | 242 | elif p.endswith('_pd_nsigma'): |
---|
[dd7fc12] | 243 | return 0., 5. |
---|
[ec7e360] | 244 | elif p.endswith('_pd_type'): |
---|
[dd7fc12] | 245 | raise ValueError("Cannot return a range for a string value") |
---|
[caeb06d] | 246 | elif any(s in p for s in ('theta', 'phi', 'psi')): |
---|
[87985ca] | 247 | # orientation in [-180,180], orientation pd in [0,45] |
---|
| 248 | if p.endswith('_pd'): |
---|
[dd7fc12] | 249 | return 0., 45. |
---|
[87985ca] | 250 | else: |
---|
[dd7fc12] | 251 | return -180., 180. |
---|
[87985ca] | 252 | elif p.endswith('_pd'): |
---|
[dd7fc12] | 253 | return 0., 1. |
---|
[8bd7b77] | 254 | elif 'sld' in p: |
---|
[dd7fc12] | 255 | return -0.5, 10. |
---|
[eb46451] | 256 | elif p == 'background': |
---|
[dd7fc12] | 257 | return 0., 10. |
---|
[eb46451] | 258 | elif p == 'scale': |
---|
[dd7fc12] | 259 | return 0., 1.e3 |
---|
| 260 | elif v < 0.: |
---|
| 261 | return 2.*v, -2.*v |
---|
[87985ca] | 262 | else: |
---|
[dd7fc12] | 263 | return 0., (2.*v if v > 0. else 1.) |
---|
[87985ca] | 264 | |
---|
[4f2478e] | 265 | |
---|
[8bd7b77] | 266 | def _randomize_one(model_info, p, v): |
---|
[dd7fc12] | 267 | # type: (ModelInfo, str, float) -> float |
---|
| 268 | # type: (ModelInfo, str, str) -> str |
---|
[ec7e360] | 269 | """ |
---|
[caeb06d] | 270 | Randomize a single parameter. |
---|
[ec7e360] | 271 | """ |
---|
[f3bd37f] | 272 | if any(p.endswith(s) for s in ('_pd', '_pd_n', '_pd_nsigma', '_pd_type')): |
---|
[ec7e360] | 273 | return v |
---|
[8bd7b77] | 274 | |
---|
| 275 | # Find the parameter definition |
---|
[6d6508e] | 276 | for par in model_info.parameters.call_parameters: |
---|
[8bd7b77] | 277 | if par.name == p: |
---|
| 278 | break |
---|
[ec7e360] | 279 | else: |
---|
[8bd7b77] | 280 | raise ValueError("unknown parameter %r"%p) |
---|
| 281 | |
---|
| 282 | if len(par.limits) > 2: # choice list |
---|
| 283 | return np.random.randint(len(par.limits)) |
---|
| 284 | |
---|
| 285 | limits = par.limits |
---|
| 286 | if not np.isfinite(limits).all(): |
---|
| 287 | low, high = parameter_range(p, v) |
---|
| 288 | limits = (max(limits[0], low), min(limits[1], high)) |
---|
| 289 | |
---|
| 290 | return np.random.uniform(*limits) |
---|
[cd3dba0] | 291 | |
---|
[4f2478e] | 292 | |
---|
[8bd7b77] | 293 | def randomize_pars(model_info, pars, seed=None): |
---|
[dd7fc12] | 294 | # type: (ModelInfo, ParameterSet, int) -> ParameterSet |
---|
[caeb06d] | 295 | """ |
---|
| 296 | Generate random values for all of the parameters. |
---|
| 297 | |
---|
| 298 | Valid ranges for the random number generator are guessed from the name of |
---|
| 299 | the parameter; this will not account for constraints such as cap radius |
---|
| 300 | greater than cylinder radius in the capped_cylinder model, so |
---|
| 301 | :func:`constrain_pars` needs to be called afterward.. |
---|
| 302 | """ |
---|
[4f2478e] | 303 | with push_seed(seed): |
---|
| 304 | # Note: the sort guarantees order `of calls to random number generator |
---|
[dd7fc12] | 305 | random_pars = dict((p, _randomize_one(model_info, p, v)) |
---|
| 306 | for p, v in sorted(pars.items())) |
---|
| 307 | return random_pars |
---|
[cd3dba0] | 308 | |
---|
[17bbadd] | 309 | def constrain_pars(model_info, pars): |
---|
[dd7fc12] | 310 | # type: (ModelInfo, ParameterSet) -> None |
---|
[9a66e65] | 311 | """ |
---|
| 312 | Restrict parameters to valid values. |
---|
[caeb06d] | 313 | |
---|
| 314 | This includes model specific code for models such as capped_cylinder |
---|
| 315 | which need to support within model constraints (cap radius more than |
---|
| 316 | cylinder radius in this case). |
---|
[dd7fc12] | 317 | |
---|
| 318 | Warning: this updates the *pars* dictionary in place. |
---|
[9a66e65] | 319 | """ |
---|
[6d6508e] | 320 | name = model_info.id |
---|
[17bbadd] | 321 | # if it is a product model, then just look at the form factor since |
---|
| 322 | # none of the structure factors need any constraints. |
---|
| 323 | if '*' in name: |
---|
| 324 | name = name.split('*')[0] |
---|
| 325 | |
---|
[f72d70a] | 326 | # Suppress magnetism for python models (not yet implemented) |
---|
| 327 | if callable(model_info.Iq): |
---|
| 328 | pars.update(suppress_magnetism(pars)) |
---|
| 329 | |
---|
[158cee4] | 330 | if name == 'barbell': |
---|
| 331 | if pars['radius_bell'] < pars['radius']: |
---|
| 332 | pars['radius'], pars['radius_bell'] = pars['radius_bell'], pars['radius'] |
---|
[b514adf] | 333 | |
---|
[158cee4] | 334 | elif name == 'capped_cylinder': |
---|
| 335 | if pars['radius_cap'] < pars['radius']: |
---|
| 336 | pars['radius'], pars['radius_cap'] = pars['radius_cap'], pars['radius'] |
---|
| 337 | |
---|
| 338 | elif name == 'guinier': |
---|
| 339 | # Limit guinier to an Rg such that Iq > 1e-30 (single precision cutoff) |
---|
[b514adf] | 340 | #q_max = 0.2 # mid q maximum |
---|
| 341 | q_max = 1.0 # high q maximum |
---|
| 342 | rg_max = np.sqrt(90*np.log(10) + 3*np.log(pars['scale']))/q_max |
---|
[caeb06d] | 343 | pars['rg'] = min(pars['rg'], rg_max) |
---|
[cd3dba0] | 344 | |
---|
[3e8ea5d] | 345 | elif name == 'pearl_necklace': |
---|
| 346 | if pars['radius'] < pars['thick_string']: |
---|
| 347 | pars['radius'], pars['thick_string'] = pars['thick_string'], pars['radius'] |
---|
| 348 | pass |
---|
| 349 | |
---|
[158cee4] | 350 | elif name == 'rpa': |
---|
[82c299f] | 351 | # Make sure phi sums to 1.0 |
---|
| 352 | if pars['case_num'] < 2: |
---|
[8bd7b77] | 353 | pars['Phi1'] = 0. |
---|
| 354 | pars['Phi2'] = 0. |
---|
[82c299f] | 355 | elif pars['case_num'] < 5: |
---|
[8bd7b77] | 356 | pars['Phi1'] = 0. |
---|
| 357 | total = sum(pars['Phi'+c] for c in '1234') |
---|
| 358 | for c in '1234': |
---|
[82c299f] | 359 | pars['Phi'+c] /= total |
---|
| 360 | |
---|
[d6850fa] | 361 | def parlist(model_info, pars, is2d): |
---|
[dd7fc12] | 362 | # type: (ModelInfo, ParameterSet, bool) -> str |
---|
[caeb06d] | 363 | """ |
---|
| 364 | Format the parameter list for printing. |
---|
| 365 | """ |
---|
[a4a7308] | 366 | lines = [] |
---|
[6d6508e] | 367 | parameters = model_info.parameters |
---|
[0b040de] | 368 | magnetic = False |
---|
[d19962c] | 369 | for p in parameters.user_parameters(pars, is2d): |
---|
[0b040de] | 370 | if any(p.id.startswith(x) for x in ('M0:', 'mtheta:', 'mphi:')): |
---|
| 371 | continue |
---|
| 372 | if p.id.startswith('up:') and not magnetic: |
---|
| 373 | continue |
---|
[d19962c] | 374 | fields = dict( |
---|
| 375 | value=pars.get(p.id, p.default), |
---|
| 376 | pd=pars.get(p.id+"_pd", 0.), |
---|
| 377 | n=int(pars.get(p.id+"_pd_n", 0)), |
---|
| 378 | nsigma=pars.get(p.id+"_pd_nsgima", 3.), |
---|
[dd7fc12] | 379 | pdtype=pars.get(p.id+"_pd_type", 'gaussian'), |
---|
[bd49c79] | 380 | relative_pd=p.relative_pd, |
---|
[0b040de] | 381 | M0=pars.get('M0:'+p.id, 0.), |
---|
| 382 | mphi=pars.get('mphi:'+p.id, 0.), |
---|
| 383 | mtheta=pars.get('mtheta:'+p.id, 0.), |
---|
[dd7fc12] | 384 | ) |
---|
[d19962c] | 385 | lines.append(_format_par(p.name, **fields)) |
---|
[0b040de] | 386 | magnetic = magnetic or fields['M0'] != 0. |
---|
[a4a7308] | 387 | return "\n".join(lines) |
---|
| 388 | |
---|
| 389 | #return "\n".join("%s: %s"%(p, v) for p, v in sorted(pars.items())) |
---|
| 390 | |
---|
[bd49c79] | 391 | def _format_par(name, value=0., pd=0., n=0, nsigma=3., pdtype='gaussian', |
---|
[0b040de] | 392 | relative_pd=False, M0=0., mphi=0., mtheta=0.): |
---|
[dd7fc12] | 393 | # type: (str, float, float, int, float, str) -> str |
---|
[a4a7308] | 394 | line = "%s: %g"%(name, value) |
---|
| 395 | if pd != 0. and n != 0: |
---|
[bd49c79] | 396 | if relative_pd: |
---|
| 397 | pd *= value |
---|
[a4a7308] | 398 | line += " +/- %g (%d points in [-%g,%g] sigma %s)"\ |
---|
[dd7fc12] | 399 | % (pd, n, nsigma, nsigma, pdtype) |
---|
[0b040de] | 400 | if M0 != 0.: |
---|
| 401 | line += " M0:%.3f mphi:%.1f mtheta:%.1f" % (M0, mphi, mtheta) |
---|
[a4a7308] | 402 | return line |
---|
[87985ca] | 403 | |
---|
| 404 | def suppress_pd(pars): |
---|
[dd7fc12] | 405 | # type: (ParameterSet) -> ParameterSet |
---|
[87985ca] | 406 | """ |
---|
| 407 | Suppress theta_pd for now until the normalization is resolved. |
---|
| 408 | |
---|
| 409 | May also suppress complete polydispersity of the model to test |
---|
| 410 | models more quickly. |
---|
| 411 | """ |
---|
[f4f3919] | 412 | pars = pars.copy() |
---|
[87985ca] | 413 | for p in pars: |
---|
[8b25ee1] | 414 | if p.endswith("_pd_n"): pars[p] = 0 |
---|
[f4f3919] | 415 | return pars |
---|
[87985ca] | 416 | |
---|
[0b040de] | 417 | def suppress_magnetism(pars): |
---|
| 418 | # type: (ParameterSet) -> ParameterSet |
---|
| 419 | """ |
---|
| 420 | Suppress theta_pd for now until the normalization is resolved. |
---|
| 421 | |
---|
| 422 | May also suppress complete polydispersity of the model to test |
---|
| 423 | models more quickly. |
---|
| 424 | """ |
---|
| 425 | pars = pars.copy() |
---|
| 426 | for p in pars: |
---|
| 427 | if p.startswith("M0:"): pars[p] = 0 |
---|
| 428 | return pars |
---|
| 429 | |
---|
[17bbadd] | 430 | def eval_sasview(model_info, data): |
---|
[dd7fc12] | 431 | # type: (Modelinfo, Data) -> Calculator |
---|
[caeb06d] | 432 | """ |
---|
[f247314] | 433 | Return a model calculator using the pre-4.0 SasView models. |
---|
[caeb06d] | 434 | """ |
---|
[dc056b9] | 435 | # importing sas here so that the error message will be that sas failed to |
---|
| 436 | # import rather than the more obscure smear_selection not imported error |
---|
[2bebe2b] | 437 | import sas |
---|
[dd7fc12] | 438 | import sas.models |
---|
[8d62008] | 439 | from sas.models.qsmearing import smear_selection |
---|
| 440 | from sas.models.MultiplicationModel import MultiplicationModel |
---|
[050c2c8] | 441 | from sas.models.dispersion_models import models as dispersers |
---|
[ec7e360] | 442 | |
---|
[256dfe1] | 443 | def get_model_class(name): |
---|
[dd7fc12] | 444 | # type: (str) -> "sas.models.BaseComponent" |
---|
[17bbadd] | 445 | #print("new",sorted(_pars.items())) |
---|
[dd7fc12] | 446 | __import__('sas.models.' + name) |
---|
[17bbadd] | 447 | ModelClass = getattr(getattr(sas.models, name, None), name, None) |
---|
| 448 | if ModelClass is None: |
---|
| 449 | raise ValueError("could not find model %r in sas.models"%name) |
---|
[256dfe1] | 450 | return ModelClass |
---|
| 451 | |
---|
| 452 | # WARNING: ugly hack when handling model! |
---|
| 453 | # Sasview models with multiplicity need to be created with the target |
---|
| 454 | # multiplicity, so we cannot create the target model ahead of time for |
---|
| 455 | # for multiplicity models. Instead we store the model in a list and |
---|
| 456 | # update the first element of that list with the new multiplicity model |
---|
| 457 | # every time we evaluate. |
---|
[17bbadd] | 458 | |
---|
| 459 | # grab the sasview model, or create it if it is a product model |
---|
[6d6508e] | 460 | if model_info.composition: |
---|
| 461 | composition_type, parts = model_info.composition |
---|
[17bbadd] | 462 | if composition_type == 'product': |
---|
[51ec7e8] | 463 | P, S = [get_model_class(revert_name(p))() for p in parts] |
---|
[256dfe1] | 464 | model = [MultiplicationModel(P, S)] |
---|
[17bbadd] | 465 | else: |
---|
[72a081d] | 466 | raise ValueError("sasview mixture models not supported by compare") |
---|
[17bbadd] | 467 | else: |
---|
[f3bd37f] | 468 | old_name = revert_name(model_info) |
---|
| 469 | if old_name is None: |
---|
| 470 | raise ValueError("model %r does not exist in old sasview" |
---|
| 471 | % model_info.id) |
---|
[256dfe1] | 472 | ModelClass = get_model_class(old_name) |
---|
| 473 | model = [ModelClass()] |
---|
[050c2c8] | 474 | model[0].disperser_handles = {} |
---|
[216a9e1] | 475 | |
---|
[17bbadd] | 476 | # build a smearer with which to call the model, if necessary |
---|
| 477 | smearer = smear_selection(data, model=model) |
---|
[ec7e360] | 478 | if hasattr(data, 'qx_data'): |
---|
| 479 | q = np.sqrt(data.qx_data**2 + data.qy_data**2) |
---|
| 480 | index = ((~data.mask) & (~np.isnan(data.data)) |
---|
| 481 | & (q >= data.qmin) & (q <= data.qmax)) |
---|
| 482 | if smearer is not None: |
---|
| 483 | smearer.model = model # because smear_selection has a bug |
---|
| 484 | smearer.accuracy = data.accuracy |
---|
| 485 | smearer.set_index(index) |
---|
[256dfe1] | 486 | def _call_smearer(): |
---|
| 487 | smearer.model = model[0] |
---|
| 488 | return smearer.get_value() |
---|
[b32dafd] | 489 | theory = _call_smearer |
---|
[ec7e360] | 490 | else: |
---|
[256dfe1] | 491 | theory = lambda: model[0].evalDistribution([data.qx_data[index], |
---|
| 492 | data.qy_data[index]]) |
---|
[ec7e360] | 493 | elif smearer is not None: |
---|
[256dfe1] | 494 | theory = lambda: smearer(model[0].evalDistribution(data.x)) |
---|
[ec7e360] | 495 | else: |
---|
[256dfe1] | 496 | theory = lambda: model[0].evalDistribution(data.x) |
---|
[ec7e360] | 497 | |
---|
| 498 | def calculator(**pars): |
---|
[dd7fc12] | 499 | # type: (float, ...) -> np.ndarray |
---|
[caeb06d] | 500 | """ |
---|
| 501 | Sasview calculator for model. |
---|
| 502 | """ |
---|
[256dfe1] | 503 | oldpars = revert_pars(model_info, pars) |
---|
[bd49c79] | 504 | # For multiplicity models, create a model with the correct multiplicity |
---|
| 505 | control = oldpars.pop("CONTROL", None) |
---|
| 506 | if control is not None: |
---|
| 507 | # sphericalSLD has one fewer multiplicity. This update should |
---|
| 508 | # happen in revert_pars, but it hasn't been called yet. |
---|
| 509 | model[0] = ModelClass(control) |
---|
| 510 | # paying for parameter conversion each time to keep life simple, if not fast |
---|
[050c2c8] | 511 | for k, v in oldpars.items(): |
---|
| 512 | if k.endswith('.type'): |
---|
| 513 | par = k[:-5] |
---|
[6831fa0] | 514 | if v == 'gaussian': continue |
---|
[050c2c8] | 515 | cls = dispersers[v if v != 'rectangle' else 'rectangula'] |
---|
| 516 | handle = cls() |
---|
| 517 | model[0].disperser_handles[par] = handle |
---|
[6831fa0] | 518 | try: |
---|
| 519 | model[0].set_dispersion(par, handle) |
---|
| 520 | except Exception: |
---|
| 521 | exception.annotate_exception("while setting %s to %r" |
---|
| 522 | %(par, v)) |
---|
| 523 | raise |
---|
| 524 | |
---|
[050c2c8] | 525 | |
---|
[f67f26c] | 526 | #print("sasview pars",oldpars) |
---|
[256dfe1] | 527 | for k, v in oldpars.items(): |
---|
[dd7fc12] | 528 | name_attr = k.split('.') # polydispersity components |
---|
| 529 | if len(name_attr) == 2: |
---|
[050c2c8] | 530 | par, disp_par = name_attr |
---|
| 531 | model[0].dispersion[par][disp_par] = v |
---|
[ec7e360] | 532 | else: |
---|
[256dfe1] | 533 | model[0].setParam(k, v) |
---|
[ec7e360] | 534 | return theory() |
---|
| 535 | |
---|
| 536 | calculator.engine = "sasview" |
---|
| 537 | return calculator |
---|
| 538 | |
---|
| 539 | DTYPE_MAP = { |
---|
| 540 | 'half': '16', |
---|
| 541 | 'fast': 'fast', |
---|
| 542 | 'single': '32', |
---|
| 543 | 'double': '64', |
---|
| 544 | 'quad': '128', |
---|
| 545 | 'f16': '16', |
---|
| 546 | 'f32': '32', |
---|
| 547 | 'f64': '64', |
---|
[650c6d2] | 548 | 'float16': '16', |
---|
| 549 | 'float32': '32', |
---|
| 550 | 'float64': '64', |
---|
| 551 | 'float128': '128', |
---|
[ec7e360] | 552 | 'longdouble': '128', |
---|
| 553 | } |
---|
[17bbadd] | 554 | def eval_opencl(model_info, data, dtype='single', cutoff=0.): |
---|
[dd7fc12] | 555 | # type: (ModelInfo, Data, str, float) -> Calculator |
---|
[caeb06d] | 556 | """ |
---|
| 557 | Return a model calculator using the OpenCL calculation engine. |
---|
| 558 | """ |
---|
[a738209] | 559 | if not core.HAVE_OPENCL: |
---|
| 560 | raise RuntimeError("OpenCL not available") |
---|
| 561 | model = core.build_model(model_info, dtype=dtype, platform="ocl") |
---|
[7cf2cfd] | 562 | calculator = DirectModel(data, model, cutoff=cutoff) |
---|
[ec7e360] | 563 | calculator.engine = "OCL%s"%DTYPE_MAP[dtype] |
---|
| 564 | return calculator |
---|
[216a9e1] | 565 | |
---|
[17bbadd] | 566 | def eval_ctypes(model_info, data, dtype='double', cutoff=0.): |
---|
[dd7fc12] | 567 | # type: (ModelInfo, Data, str, float) -> Calculator |
---|
[9cfcac8] | 568 | """ |
---|
| 569 | Return a model calculator using the DLL calculation engine. |
---|
| 570 | """ |
---|
[72a081d] | 571 | model = core.build_model(model_info, dtype=dtype, platform="dll") |
---|
[7cf2cfd] | 572 | calculator = DirectModel(data, model, cutoff=cutoff) |
---|
[ec7e360] | 573 | calculator.engine = "OMP%s"%DTYPE_MAP[dtype] |
---|
| 574 | return calculator |
---|
| 575 | |
---|
[b32dafd] | 576 | def time_calculation(calculator, pars, evals=1): |
---|
[dd7fc12] | 577 | # type: (Calculator, ParameterSet, int) -> Tuple[np.ndarray, float] |
---|
[caeb06d] | 578 | """ |
---|
| 579 | Compute the average calculation time over N evaluations. |
---|
| 580 | |
---|
| 581 | An additional call is generated without polydispersity in order to |
---|
| 582 | initialize the calculation engine, and make the average more stable. |
---|
| 583 | """ |
---|
[ec7e360] | 584 | # initialize the code so time is more accurate |
---|
[b32dafd] | 585 | if evals > 1: |
---|
[dd7fc12] | 586 | calculator(**suppress_pd(pars)) |
---|
[216a9e1] | 587 | toc = tic() |
---|
[dd7fc12] | 588 | # make sure there is at least one eval |
---|
| 589 | value = calculator(**pars) |
---|
[b32dafd] | 590 | for _ in range(evals-1): |
---|
[7cf2cfd] | 591 | value = calculator(**pars) |
---|
[b32dafd] | 592 | average_time = toc()*1000. / evals |
---|
[f2f67a6] | 593 | #print("I(q)",value) |
---|
[216a9e1] | 594 | return value, average_time |
---|
| 595 | |
---|
[ec7e360] | 596 | def make_data(opts): |
---|
[dd7fc12] | 597 | # type: (Dict[str, Any]) -> Tuple[Data, np.ndarray] |
---|
[caeb06d] | 598 | """ |
---|
| 599 | Generate an empty dataset, used with the model to set Q points |
---|
| 600 | and resolution. |
---|
| 601 | |
---|
| 602 | *opts* contains the options, with 'qmax', 'nq', 'res', |
---|
| 603 | 'accuracy', 'is2d' and 'view' parsed from the command line. |
---|
| 604 | """ |
---|
[ec7e360] | 605 | qmax, nq, res = opts['qmax'], opts['nq'], opts['res'] |
---|
| 606 | if opts['is2d']: |
---|
[dd7fc12] | 607 | q = np.linspace(-qmax, qmax, nq) # type: np.ndarray |
---|
| 608 | data = empty_data2D(q, resolution=res) |
---|
[ec7e360] | 609 | data.accuracy = opts['accuracy'] |
---|
[ea75043] | 610 | set_beam_stop(data, 0.0004) |
---|
[87985ca] | 611 | index = ~data.mask |
---|
[216a9e1] | 612 | else: |
---|
[e78edc4] | 613 | if opts['view'] == 'log' and not opts['zero']: |
---|
[b89f519] | 614 | qmax = math.log10(qmax) |
---|
[ec7e360] | 615 | q = np.logspace(qmax-3, qmax, nq) |
---|
[b89f519] | 616 | else: |
---|
[ec7e360] | 617 | q = np.linspace(0.001*qmax, qmax, nq) |
---|
[e78edc4] | 618 | if opts['zero']: |
---|
| 619 | q = np.hstack((0, q)) |
---|
[ec7e360] | 620 | data = empty_data1D(q, resolution=res) |
---|
[216a9e1] | 621 | index = slice(None, None) |
---|
| 622 | return data, index |
---|
| 623 | |
---|
[17bbadd] | 624 | def make_engine(model_info, data, dtype, cutoff): |
---|
[dd7fc12] | 625 | # type: (ModelInfo, Data, str, float) -> Calculator |
---|
[caeb06d] | 626 | """ |
---|
| 627 | Generate the appropriate calculation engine for the given datatype. |
---|
| 628 | |
---|
| 629 | Datatypes with '!' appended are evaluated using external C DLLs rather |
---|
| 630 | than OpenCL. |
---|
| 631 | """ |
---|
[ec7e360] | 632 | if dtype == 'sasview': |
---|
[17bbadd] | 633 | return eval_sasview(model_info, data) |
---|
[ec7e360] | 634 | elif dtype.endswith('!'): |
---|
[17bbadd] | 635 | return eval_ctypes(model_info, data, dtype=dtype[:-1], cutoff=cutoff) |
---|
[ec7e360] | 636 | else: |
---|
[17bbadd] | 637 | return eval_opencl(model_info, data, dtype=dtype, cutoff=cutoff) |
---|
[87985ca] | 638 | |
---|
[e78edc4] | 639 | def _show_invalid(data, theory): |
---|
[dd7fc12] | 640 | # type: (Data, np.ma.ndarray) -> None |
---|
| 641 | """ |
---|
| 642 | Display a list of the non-finite values in theory. |
---|
| 643 | """ |
---|
[e78edc4] | 644 | if not theory.mask.any(): |
---|
| 645 | return |
---|
| 646 | |
---|
| 647 | if hasattr(data, 'x'): |
---|
| 648 | bad = zip(data.x[theory.mask], theory[theory.mask]) |
---|
[dd7fc12] | 649 | print(" *** ", ", ".join("I(%g)=%g"%(x, y) for x, y in bad)) |
---|
[e78edc4] | 650 | |
---|
| 651 | |
---|
[013adb7] | 652 | def compare(opts, limits=None): |
---|
[dd7fc12] | 653 | # type: (Dict[str, Any], Optional[Tuple[float, float]]) -> Tuple[float, float] |
---|
[caeb06d] | 654 | """ |
---|
| 655 | Preform a comparison using options from the command line. |
---|
| 656 | |
---|
| 657 | *limits* are the limits on the values to use, either to set the y-axis |
---|
| 658 | for 1D or to set the colormap scale for 2D. If None, then they are |
---|
| 659 | inferred from the data and returned. When exploring using Bumps, |
---|
| 660 | the limits are set when the model is initially called, and maintained |
---|
| 661 | as the values are adjusted, making it easier to see the effects of the |
---|
| 662 | parameters. |
---|
| 663 | """ |
---|
[ca9e54e] | 664 | result = run_models(opts, verbose=True) |
---|
| 665 | if opts['plot']: # Note: never called from explore |
---|
| 666 | plot_models(opts, result, limits=limits) |
---|
| 667 | |
---|
| 668 | def run_models(opts, verbose=False): |
---|
| 669 | # type: (Dict[str, Any]) -> Dict[str, Any] |
---|
| 670 | |
---|
[ff1fff5] | 671 | n_base, n_comp = opts['count'] |
---|
| 672 | pars, pars2 = opts['pars'] |
---|
[ec7e360] | 673 | data = opts['data'] |
---|
[87985ca] | 674 | |
---|
[dd7fc12] | 675 | # silence the linter |
---|
[b32dafd] | 676 | base = opts['engines'][0] if n_base else None |
---|
| 677 | comp = opts['engines'][1] if n_comp else None |
---|
[ca9e54e] | 678 | |
---|
[dd7fc12] | 679 | base_time = comp_time = None |
---|
| 680 | base_value = comp_value = resid = relerr = None |
---|
| 681 | |
---|
[4b41184] | 682 | # Base calculation |
---|
[b32dafd] | 683 | if n_base > 0: |
---|
[319ab14] | 684 | try: |
---|
[b32dafd] | 685 | base_raw, base_time = time_calculation(base, pars, n_base) |
---|
[dd7fc12] | 686 | base_value = np.ma.masked_invalid(base_raw) |
---|
[ca9e54e] | 687 | if verbose: |
---|
| 688 | print("%s t=%.2f ms, intensity=%.0f" |
---|
| 689 | % (base.engine, base_time, base_value.sum())) |
---|
[e78edc4] | 690 | _show_invalid(data, base_value) |
---|
[319ab14] | 691 | except ImportError: |
---|
| 692 | traceback.print_exc() |
---|
[b32dafd] | 693 | n_base = 0 |
---|
[4b41184] | 694 | |
---|
| 695 | # Comparison calculation |
---|
[b32dafd] | 696 | if n_comp > 0: |
---|
[7cf2cfd] | 697 | try: |
---|
[ff1fff5] | 698 | comp_raw, comp_time = time_calculation(comp, pars2, n_comp) |
---|
[dd7fc12] | 699 | comp_value = np.ma.masked_invalid(comp_raw) |
---|
[ca9e54e] | 700 | if verbose: |
---|
| 701 | print("%s t=%.2f ms, intensity=%.0f" |
---|
| 702 | % (comp.engine, comp_time, comp_value.sum())) |
---|
[e78edc4] | 703 | _show_invalid(data, comp_value) |
---|
[7cf2cfd] | 704 | except ImportError: |
---|
[5753e4e] | 705 | traceback.print_exc() |
---|
[b32dafd] | 706 | n_comp = 0 |
---|
[87985ca] | 707 | |
---|
| 708 | # Compare, but only if computing both forms |
---|
[b32dafd] | 709 | if n_base > 0 and n_comp > 0: |
---|
[ec7e360] | 710 | resid = (base_value - comp_value) |
---|
[b32dafd] | 711 | relerr = resid/np.where(comp_value != 0., abs(comp_value), 1.0) |
---|
[ca9e54e] | 712 | if verbose: |
---|
| 713 | _print_stats("|%s-%s|" |
---|
| 714 | % (base.engine, comp.engine) + (" "*(3+len(comp.engine))), |
---|
| 715 | resid) |
---|
| 716 | _print_stats("|(%s-%s)/%s|" |
---|
| 717 | % (base.engine, comp.engine, comp.engine), |
---|
| 718 | relerr) |
---|
| 719 | |
---|
| 720 | return dict(base_value=base_value, comp_value=comp_value, |
---|
| 721 | base_time=base_time, comp_time=comp_time, |
---|
| 722 | resid=resid, relerr=relerr) |
---|
| 723 | |
---|
| 724 | |
---|
| 725 | def _print_stats(label, err): |
---|
| 726 | # type: (str, np.ma.ndarray) -> None |
---|
| 727 | # work with trimmed data, not the full set |
---|
| 728 | sorted_err = np.sort(abs(err.compressed())) |
---|
| 729 | if len(sorted_err) == 0.: |
---|
| 730 | print(label + " no valid values") |
---|
| 731 | return |
---|
| 732 | |
---|
| 733 | p50 = int((len(sorted_err)-1)*0.50) |
---|
| 734 | p98 = int((len(sorted_err)-1)*0.98) |
---|
| 735 | data = [ |
---|
| 736 | "max:%.3e"%sorted_err[-1], |
---|
| 737 | "median:%.3e"%sorted_err[p50], |
---|
| 738 | "98%%:%.3e"%sorted_err[p98], |
---|
| 739 | "rms:%.3e"%np.sqrt(np.mean(sorted_err**2)), |
---|
| 740 | "zero-offset:%+.3e"%np.mean(sorted_err), |
---|
| 741 | ] |
---|
| 742 | print(label+" "+" ".join(data)) |
---|
| 743 | |
---|
| 744 | |
---|
| 745 | def plot_models(opts, result, limits=None): |
---|
| 746 | # type: (Dict[str, Any], Dict[str, Any], Optional[Tuple[float, float]]) -> Tuple[float, float] |
---|
| 747 | base_value, comp_value= result['base_value'], result['comp_value'] |
---|
| 748 | base_time, comp_time = result['base_time'], result['comp_time'] |
---|
| 749 | resid, relerr = result['resid'], result['relerr'] |
---|
| 750 | |
---|
| 751 | have_base, have_comp = (base_value is not None), (comp_value is not None) |
---|
| 752 | base = opts['engines'][0] if have_base else None |
---|
| 753 | comp = opts['engines'][1] if have_comp else None |
---|
| 754 | data = opts['data'] |
---|
[630156b] | 755 | use_data = (opts['datafile'] is not None) and (have_base ^ have_comp) |
---|
[87985ca] | 756 | |
---|
| 757 | # Plot if requested |
---|
[ec7e360] | 758 | view = opts['view'] |
---|
[1726b21] | 759 | import matplotlib.pyplot as plt |
---|
[630156b] | 760 | if limits is None and not use_data: |
---|
[013adb7] | 761 | vmin, vmax = np.Inf, -np.Inf |
---|
[ca9e54e] | 762 | if have_base: |
---|
[e78edc4] | 763 | vmin = min(vmin, base_value.min()) |
---|
| 764 | vmax = max(vmax, base_value.max()) |
---|
[ca9e54e] | 765 | if have_comp: |
---|
[e78edc4] | 766 | vmin = min(vmin, comp_value.min()) |
---|
| 767 | vmax = max(vmax, comp_value.max()) |
---|
[013adb7] | 768 | limits = vmin, vmax |
---|
| 769 | |
---|
[ca9e54e] | 770 | if have_base: |
---|
| 771 | if have_comp: plt.subplot(131) |
---|
[a769b54] | 772 | plot_theory(data, base_value, view=view, use_data=use_data, limits=limits) |
---|
[af92b73] | 773 | plt.title("%s t=%.2f ms"%(base.engine, base_time)) |
---|
[ec7e360] | 774 | #cbar_title = "log I" |
---|
[ca9e54e] | 775 | if have_comp: |
---|
| 776 | if have_base: plt.subplot(132) |
---|
| 777 | if not opts['is2d'] and have_base: |
---|
[a769b54] | 778 | plot_theory(data, base_value, view=view, use_data=use_data, limits=limits) |
---|
| 779 | plot_theory(data, comp_value, view=view, use_data=use_data, limits=limits) |
---|
[af92b73] | 780 | plt.title("%s t=%.2f ms"%(comp.engine, comp_time)) |
---|
[7cf2cfd] | 781 | #cbar_title = "log I" |
---|
[ca9e54e] | 782 | if have_base and have_comp: |
---|
[87985ca] | 783 | plt.subplot(133) |
---|
[d5e650d] | 784 | if not opts['rel_err']: |
---|
[caeb06d] | 785 | err, errstr, errview = resid, "abs err", "linear" |
---|
[29f5536] | 786 | else: |
---|
[caeb06d] | 787 | err, errstr, errview = abs(relerr), "rel err", "log" |
---|
[158cee4] | 788 | if 0: # 95% cutoff |
---|
| 789 | sorted = np.sort(err.flatten()) |
---|
| 790 | cutoff = sorted[int(sorted.size*0.95)] |
---|
| 791 | err[err>cutoff] = cutoff |
---|
[4b41184] | 792 | #err,errstr = base/comp,"ratio" |
---|
[a769b54] | 793 | plot_theory(data, None, resid=err, view=errview, use_data=use_data) |
---|
[d5e650d] | 794 | if view == 'linear': |
---|
| 795 | plt.xscale('linear') |
---|
[e78edc4] | 796 | plt.title("max %s = %.3g"%(errstr, abs(err).max())) |
---|
[7cf2cfd] | 797 | #cbar_title = errstr if errview=="linear" else "log "+errstr |
---|
| 798 | #if is2D: |
---|
| 799 | # h = plt.colorbar() |
---|
| 800 | # h.ax.set_title(cbar_title) |
---|
[0c24a82] | 801 | fig = plt.gcf() |
---|
[a0d75ce] | 802 | extra_title = ' '+opts['title'] if opts['title'] else '' |
---|
[ff1fff5] | 803 | fig.suptitle(":".join(opts['name']) + extra_title) |
---|
[ba69383] | 804 | |
---|
[ca9e54e] | 805 | if have_base and have_comp and opts['show_hist']: |
---|
[ba69383] | 806 | plt.figure() |
---|
[346bc88] | 807 | v = relerr |
---|
[caeb06d] | 808 | v[v == 0] = 0.5*np.min(np.abs(v[v != 0])) |
---|
| 809 | plt.hist(np.log10(np.abs(v)), normed=1, bins=50) |
---|
| 810 | plt.xlabel('log10(err), err = |(%s - %s) / %s|' |
---|
| 811 | % (base.engine, comp.engine, comp.engine)) |
---|
[ba69383] | 812 | plt.ylabel('P(err)') |
---|
[ec7e360] | 813 | plt.title('Distribution of relative error between calculation engines') |
---|
[ba69383] | 814 | |
---|
[ec7e360] | 815 | if not opts['explore']: |
---|
| 816 | plt.show() |
---|
[8a20be5] | 817 | |
---|
[013adb7] | 818 | return limits |
---|
| 819 | |
---|
[0763009] | 820 | |
---|
| 821 | |
---|
| 822 | |
---|
[87985ca] | 823 | # =========================================================================== |
---|
| 824 | # |
---|
[216a9e1] | 825 | NAME_OPTIONS = set([ |
---|
[5d316e9] | 826 | 'plot', 'noplot', |
---|
[ec7e360] | 827 | 'half', 'fast', 'single', 'double', |
---|
| 828 | 'single!', 'double!', 'quad!', 'sasview', |
---|
[e78edc4] | 829 | 'lowq', 'midq', 'highq', 'exq', 'zero', |
---|
[5d316e9] | 830 | '2d', '1d', |
---|
| 831 | 'preset', 'random', |
---|
| 832 | 'poly', 'mono', |
---|
[0b040de] | 833 | 'magnetic', 'nonmagnetic', |
---|
[5d316e9] | 834 | 'nopars', 'pars', |
---|
| 835 | 'rel', 'abs', |
---|
[b89f519] | 836 | 'linear', 'log', 'q4', |
---|
[5d316e9] | 837 | 'hist', 'nohist', |
---|
[630156b] | 838 | 'edit', 'html', 'help', |
---|
[98d6cfc] | 839 | 'demo', 'default', |
---|
[216a9e1] | 840 | ]) |
---|
| 841 | VALUE_OPTIONS = [ |
---|
| 842 | # Note: random is both a name option and a value option |
---|
[a769b54] | 843 | 'cutoff', 'random', 'nq', 'res', 'accuracy', 'title', 'data', |
---|
[87985ca] | 844 | ] |
---|
| 845 | |
---|
[b32dafd] | 846 | def columnize(items, indent="", width=79): |
---|
[dd7fc12] | 847 | # type: (List[str], str, int) -> str |
---|
[caeb06d] | 848 | """ |
---|
[1d4017a] | 849 | Format a list of strings into columns. |
---|
| 850 | |
---|
| 851 | Returns a string with carriage returns ready for printing. |
---|
[caeb06d] | 852 | """ |
---|
[b32dafd] | 853 | column_width = max(len(w) for w in items) + 1 |
---|
[7cf2cfd] | 854 | num_columns = (width - len(indent)) // column_width |
---|
[b32dafd] | 855 | num_rows = len(items) // num_columns |
---|
| 856 | items = items + [""] * (num_rows * num_columns - len(items)) |
---|
| 857 | columns = [items[k*num_rows:(k+1)*num_rows] for k in range(num_columns)] |
---|
[7cf2cfd] | 858 | lines = [" ".join("%-*s"%(column_width, entry) for entry in row) |
---|
| 859 | for row in zip(*columns)] |
---|
| 860 | output = indent + ("\n"+indent).join(lines) |
---|
| 861 | return output |
---|
| 862 | |
---|
| 863 | |
---|
[98d6cfc] | 864 | def get_pars(model_info, use_demo=False): |
---|
[dd7fc12] | 865 | # type: (ModelInfo, bool) -> ParameterSet |
---|
[caeb06d] | 866 | """ |
---|
| 867 | Extract demo parameters from the model definition. |
---|
| 868 | """ |
---|
[ec7e360] | 869 | # Get the default values for the parameters |
---|
[c499331] | 870 | pars = {} |
---|
[6d6508e] | 871 | for p in model_info.parameters.call_parameters: |
---|
[c499331] | 872 | parts = [('', p.default)] |
---|
| 873 | if p.polydisperse: |
---|
| 874 | parts.append(('_pd', 0.0)) |
---|
| 875 | parts.append(('_pd_n', 0)) |
---|
| 876 | parts.append(('_pd_nsigma', 3.0)) |
---|
| 877 | parts.append(('_pd_type', "gaussian")) |
---|
| 878 | for ext, val in parts: |
---|
| 879 | if p.length > 1: |
---|
[b32dafd] | 880 | dict(("%s%d%s" % (p.id, k, ext), val) |
---|
| 881 | for k in range(1, p.length+1)) |
---|
[c499331] | 882 | else: |
---|
[b32dafd] | 883 | pars[p.id + ext] = val |
---|
[ec7e360] | 884 | |
---|
| 885 | # Plug in values given in demo |
---|
[98d6cfc] | 886 | if use_demo: |
---|
[6d6508e] | 887 | pars.update(model_info.demo) |
---|
[373d1b6] | 888 | return pars |
---|
| 889 | |
---|
[ff1fff5] | 890 | INTEGER_RE = re.compile("^[+-]?[1-9][0-9]*$") |
---|
| 891 | def isnumber(str): |
---|
| 892 | match = FLOAT_RE.match(str) |
---|
| 893 | isfloat = (match and not str[match.end():]) |
---|
| 894 | return isfloat or INTEGER_RE.match(str) |
---|
[17bbadd] | 895 | |
---|
[8c65a33] | 896 | # For distinguishing pairs of models for comparison |
---|
| 897 | # key-value pair separator = |
---|
| 898 | # shell characters | & ; <> $ % ' " \ # ` |
---|
| 899 | # model and parameter names _ |
---|
| 900 | # parameter expressions - + * / . ( ) |
---|
| 901 | # path characters including tilde expansion and windows drive ~ / : |
---|
| 902 | # not sure about brackets [] {} |
---|
| 903 | # maybe one of the following @ ? ^ ! , |
---|
| 904 | MODEL_SPLIT = ',' |
---|
[424fe00] | 905 | def parse_opts(argv): |
---|
| 906 | # type: (List[str]) -> Dict[str, Any] |
---|
[caeb06d] | 907 | """ |
---|
| 908 | Parse command line options. |
---|
| 909 | """ |
---|
[fc0fcd0] | 910 | MODELS = core.list_models() |
---|
[424fe00] | 911 | flags = [arg for arg in argv |
---|
[caeb06d] | 912 | if arg.startswith('-')] |
---|
[424fe00] | 913 | values = [arg for arg in argv |
---|
[caeb06d] | 914 | if not arg.startswith('-') and '=' in arg] |
---|
[424fe00] | 915 | positional_args = [arg for arg in argv |
---|
[caeb06d] | 916 | if not arg.startswith('-') and '=' not in arg] |
---|
[d547f16] | 917 | models = "\n ".join("%-15s"%v for v in MODELS) |
---|
[424fe00] | 918 | if len(positional_args) == 0: |
---|
[7cf2cfd] | 919 | print(USAGE) |
---|
[caeb06d] | 920 | print("\nAvailable models:") |
---|
[7cf2cfd] | 921 | print(columnize(MODELS, indent=" ")) |
---|
[424fe00] | 922 | return None |
---|
| 923 | if len(positional_args) > 3: |
---|
[9cfcac8] | 924 | print("expected parameters: model N1 N2") |
---|
[87985ca] | 925 | |
---|
[ec7e360] | 926 | invalid = [o[1:] for o in flags |
---|
[216a9e1] | 927 | if o[1:] not in NAME_OPTIONS |
---|
[d15a908] | 928 | and not any(o.startswith('-%s='%t) for t in VALUE_OPTIONS)] |
---|
[87985ca] | 929 | if invalid: |
---|
[9404dd3] | 930 | print("Invalid options: %s"%(", ".join(invalid))) |
---|
[424fe00] | 931 | return None |
---|
[87985ca] | 932 | |
---|
[ff1fff5] | 933 | name = positional_args[0] |
---|
| 934 | n1 = int(positional_args[1]) if len(positional_args) > 1 else 1 |
---|
| 935 | n2 = int(positional_args[2]) if len(positional_args) > 2 else 1 |
---|
[ec7e360] | 936 | |
---|
[d15a908] | 937 | # pylint: disable=bad-whitespace |
---|
[ec7e360] | 938 | # Interpret the flags |
---|
| 939 | opts = { |
---|
| 940 | 'plot' : True, |
---|
| 941 | 'view' : 'log', |
---|
| 942 | 'is2d' : False, |
---|
| 943 | 'qmax' : 0.05, |
---|
| 944 | 'nq' : 128, |
---|
| 945 | 'res' : 0.0, |
---|
| 946 | 'accuracy' : 'Low', |
---|
[72a081d] | 947 | 'cutoff' : 0.0, |
---|
[ec7e360] | 948 | 'seed' : -1, # default to preset |
---|
[630156b] | 949 | 'mono' : True, |
---|
[0b040de] | 950 | # Default to magnetic a magnetic moment is set on the command line |
---|
[b6f10d8] | 951 | 'magnetic' : False, |
---|
[ec7e360] | 952 | 'show_pars' : False, |
---|
| 953 | 'show_hist' : False, |
---|
| 954 | 'rel_err' : True, |
---|
| 955 | 'explore' : False, |
---|
[98d6cfc] | 956 | 'use_demo' : True, |
---|
[dd7fc12] | 957 | 'zero' : False, |
---|
[234c532] | 958 | 'html' : False, |
---|
[a0d75ce] | 959 | 'title' : None, |
---|
[630156b] | 960 | 'datafile' : None, |
---|
[ec7e360] | 961 | } |
---|
| 962 | engines = [] |
---|
| 963 | for arg in flags: |
---|
| 964 | if arg == '-noplot': opts['plot'] = False |
---|
| 965 | elif arg == '-plot': opts['plot'] = True |
---|
| 966 | elif arg == '-linear': opts['view'] = 'linear' |
---|
| 967 | elif arg == '-log': opts['view'] = 'log' |
---|
| 968 | elif arg == '-q4': opts['view'] = 'q4' |
---|
| 969 | elif arg == '-1d': opts['is2d'] = False |
---|
| 970 | elif arg == '-2d': opts['is2d'] = True |
---|
| 971 | elif arg == '-exq': opts['qmax'] = 10.0 |
---|
| 972 | elif arg == '-highq': opts['qmax'] = 1.0 |
---|
| 973 | elif arg == '-midq': opts['qmax'] = 0.2 |
---|
[ce0b154] | 974 | elif arg == '-lowq': opts['qmax'] = 0.05 |
---|
[e78edc4] | 975 | elif arg == '-zero': opts['zero'] = True |
---|
[ec7e360] | 976 | elif arg.startswith('-nq='): opts['nq'] = int(arg[4:]) |
---|
| 977 | elif arg.startswith('-res='): opts['res'] = float(arg[5:]) |
---|
| 978 | elif arg.startswith('-accuracy='): opts['accuracy'] = arg[10:] |
---|
| 979 | elif arg.startswith('-cutoff='): opts['cutoff'] = float(arg[8:]) |
---|
| 980 | elif arg.startswith('-random='): opts['seed'] = int(arg[8:]) |
---|
[a769b54] | 981 | elif arg.startswith('-title='): opts['title'] = arg[7:] |
---|
[630156b] | 982 | elif arg.startswith('-data='): opts['datafile'] = arg[6:] |
---|
[dd7fc12] | 983 | elif arg == '-random': opts['seed'] = np.random.randint(1000000) |
---|
[ec7e360] | 984 | elif arg == '-preset': opts['seed'] = -1 |
---|
| 985 | elif arg == '-mono': opts['mono'] = True |
---|
| 986 | elif arg == '-poly': opts['mono'] = False |
---|
[0b040de] | 987 | elif arg == '-magnetic': opts['magnetic'] = True |
---|
| 988 | elif arg == '-nonmagnetic': opts['magnetic'] = False |
---|
[ec7e360] | 989 | elif arg == '-pars': opts['show_pars'] = True |
---|
| 990 | elif arg == '-nopars': opts['show_pars'] = False |
---|
| 991 | elif arg == '-hist': opts['show_hist'] = True |
---|
| 992 | elif arg == '-nohist': opts['show_hist'] = False |
---|
| 993 | elif arg == '-rel': opts['rel_err'] = True |
---|
| 994 | elif arg == '-abs': opts['rel_err'] = False |
---|
| 995 | elif arg == '-half': engines.append(arg[1:]) |
---|
| 996 | elif arg == '-fast': engines.append(arg[1:]) |
---|
| 997 | elif arg == '-single': engines.append(arg[1:]) |
---|
| 998 | elif arg == '-double': engines.append(arg[1:]) |
---|
| 999 | elif arg == '-single!': engines.append(arg[1:]) |
---|
| 1000 | elif arg == '-double!': engines.append(arg[1:]) |
---|
| 1001 | elif arg == '-quad!': engines.append(arg[1:]) |
---|
| 1002 | elif arg == '-sasview': engines.append(arg[1:]) |
---|
| 1003 | elif arg == '-edit': opts['explore'] = True |
---|
[98d6cfc] | 1004 | elif arg == '-demo': opts['use_demo'] = True |
---|
| 1005 | elif arg == '-default': opts['use_demo'] = False |
---|
[234c532] | 1006 | elif arg == '-html': opts['html'] = True |
---|
[630156b] | 1007 | elif arg == '-help': opts['html'] = True |
---|
[d15a908] | 1008 | # pylint: enable=bad-whitespace |
---|
[ec7e360] | 1009 | |
---|
[8c65a33] | 1010 | if MODEL_SPLIT in name: |
---|
| 1011 | name, name2 = name.split(MODEL_SPLIT, 2) |
---|
[ff1fff5] | 1012 | else: |
---|
| 1013 | name2 = name |
---|
| 1014 | try: |
---|
| 1015 | model_info = core.load_model_info(name) |
---|
| 1016 | model_info2 = core.load_model_info(name2) if name2 != name else model_info |
---|
| 1017 | except ImportError as exc: |
---|
| 1018 | print(str(exc)) |
---|
| 1019 | print("Could not find model; use one of:\n " + models) |
---|
| 1020 | return None |
---|
[87985ca] | 1021 | |
---|
[ec7e360] | 1022 | # Get demo parameters from model definition, or use default parameters |
---|
| 1023 | # if model does not define demo parameters |
---|
[98d6cfc] | 1024 | pars = get_pars(model_info, opts['use_demo']) |
---|
[ff1fff5] | 1025 | pars2 = get_pars(model_info2, opts['use_demo']) |
---|
[248561a] | 1026 | pars2.update((k, v) for k, v in pars.items() if k in pars2) |
---|
[ff1fff5] | 1027 | # randomize parameters |
---|
| 1028 | #pars.update(set_pars) # set value before random to control range |
---|
| 1029 | if opts['seed'] > -1: |
---|
| 1030 | pars = randomize_pars(model_info, pars, seed=opts['seed']) |
---|
| 1031 | if model_info != model_info2: |
---|
| 1032 | pars2 = randomize_pars(model_info2, pars2, seed=opts['seed']) |
---|
[158cee4] | 1033 | # Share values for parameters with the same name |
---|
| 1034 | for k, v in pars.items(): |
---|
| 1035 | if k in pars2: |
---|
| 1036 | pars2[k] = v |
---|
[ff1fff5] | 1037 | else: |
---|
| 1038 | pars2 = pars.copy() |
---|
[158cee4] | 1039 | constrain_pars(model_info, pars) |
---|
| 1040 | constrain_pars(model_info2, pars2) |
---|
[ff1fff5] | 1041 | print("Randomize using -random=%i"%opts['seed']) |
---|
| 1042 | if opts['mono']: |
---|
| 1043 | pars = suppress_pd(pars) |
---|
| 1044 | pars2 = suppress_pd(pars2) |
---|
[b6f10d8] | 1045 | if not opts['magnetic']: |
---|
| 1046 | pars = suppress_magnetism(pars) |
---|
| 1047 | pars2 = suppress_magnetism(pars2) |
---|
[87985ca] | 1048 | |
---|
| 1049 | # Fill in parameters given on the command line |
---|
[ec7e360] | 1050 | presets = {} |
---|
[ff1fff5] | 1051 | presets2 = {} |
---|
[ec7e360] | 1052 | for arg in values: |
---|
[d15a908] | 1053 | k, v = arg.split('=', 1) |
---|
[ff1fff5] | 1054 | if k not in pars and k not in pars2: |
---|
[ec7e360] | 1055 | # extract base name without polydispersity info |
---|
[87985ca] | 1056 | s = set(p.split('_pd')[0] for p in pars) |
---|
[d15a908] | 1057 | print("%r invalid; parameters are: %s"%(k, ", ".join(sorted(s)))) |
---|
[424fe00] | 1058 | return None |
---|
[8c65a33] | 1059 | v1, v2 = v.split(MODEL_SPLIT, 2) if MODEL_SPLIT in v else (v,v) |
---|
[ff1fff5] | 1060 | if v1 and k in pars: |
---|
| 1061 | presets[k] = float(v1) if isnumber(v1) else v1 |
---|
| 1062 | if v2 and k in pars2: |
---|
| 1063 | presets2[k] = float(v2) if isnumber(v2) else v2 |
---|
| 1064 | |
---|
[b6f10d8] | 1065 | # If pd given on the command line, default pd_n to 35 |
---|
| 1066 | for k, v in list(presets.items()): |
---|
| 1067 | if k.endswith('_pd'): |
---|
| 1068 | presets.setdefault(k+'_n', 35.) |
---|
| 1069 | for k, v in list(presets2.items()): |
---|
| 1070 | if k.endswith('_pd'): |
---|
| 1071 | presets2.setdefault(k+'_n', 35.) |
---|
| 1072 | |
---|
[ff1fff5] | 1073 | # Evaluate preset parameter expressions |
---|
[248561a] | 1074 | context = MATH.copy() |
---|
[fe25eda] | 1075 | context['np'] = np |
---|
[248561a] | 1076 | context.update(pars) |
---|
[ff1fff5] | 1077 | context.update((k,v) for k,v in presets.items() if isinstance(v, float)) |
---|
| 1078 | for k, v in presets.items(): |
---|
| 1079 | if not isinstance(v, float) and not k.endswith('_type'): |
---|
| 1080 | presets[k] = eval(v, context) |
---|
| 1081 | context.update(presets) |
---|
| 1082 | context.update((k,v) for k,v in presets2.items() if isinstance(v, float)) |
---|
| 1083 | for k, v in presets2.items(): |
---|
| 1084 | if not isinstance(v, float) and not k.endswith('_type'): |
---|
| 1085 | presets2[k] = eval(v, context) |
---|
| 1086 | |
---|
| 1087 | # update parameters with presets |
---|
[ec7e360] | 1088 | pars.update(presets) # set value after random to control value |
---|
[ff1fff5] | 1089 | pars2.update(presets2) # set value after random to control value |
---|
[fcd7bbd] | 1090 | #import pprint; pprint.pprint(model_info) |
---|
[ff1fff5] | 1091 | |
---|
| 1092 | same_model = name == name2 and pars == pars |
---|
| 1093 | if len(engines) == 0: |
---|
| 1094 | if same_model: |
---|
| 1095 | engines.extend(['single', 'double']) |
---|
| 1096 | else: |
---|
| 1097 | engines.extend(['single', 'single']) |
---|
| 1098 | elif len(engines) == 1: |
---|
| 1099 | if not same_model: |
---|
| 1100 | engines.append(engines[0]) |
---|
| 1101 | elif engines[0] == 'double': |
---|
| 1102 | engines.append('single') |
---|
| 1103 | else: |
---|
| 1104 | engines.append('double') |
---|
| 1105 | elif len(engines) > 2: |
---|
| 1106 | del engines[2:] |
---|
| 1107 | |
---|
| 1108 | use_sasview = any(engine == 'sasview' and count > 0 |
---|
| 1109 | for engine, count in zip(engines, [n1, n2])) |
---|
[fa1582e] | 1110 | if use_sasview: |
---|
| 1111 | constrain_new_to_old(model_info, pars) |
---|
[ff1fff5] | 1112 | constrain_new_to_old(model_info2, pars2) |
---|
| 1113 | |
---|
[ec7e360] | 1114 | if opts['show_pars']: |
---|
[248561a] | 1115 | if not same_model: |
---|
| 1116 | print("==== %s ====="%model_info.name) |
---|
| 1117 | print(str(parlist(model_info, pars, opts['is2d']))) |
---|
| 1118 | print("==== %s ====="%model_info2.name) |
---|
| 1119 | print(str(parlist(model_info2, pars2, opts['is2d']))) |
---|
| 1120 | else: |
---|
| 1121 | print(str(parlist(model_info, pars, opts['is2d']))) |
---|
[ec7e360] | 1122 | |
---|
| 1123 | # Create the computational engines |
---|
[630156b] | 1124 | if opts['datafile'] is not None: |
---|
| 1125 | data = load_data(os.path.expanduser(opts['datafile'])) |
---|
[a769b54] | 1126 | else: |
---|
| 1127 | data, _ = make_data(opts) |
---|
[9cfcac8] | 1128 | if n1: |
---|
[17bbadd] | 1129 | base = make_engine(model_info, data, engines[0], opts['cutoff']) |
---|
[ec7e360] | 1130 | else: |
---|
| 1131 | base = None |
---|
[9cfcac8] | 1132 | if n2: |
---|
[ff1fff5] | 1133 | comp = make_engine(model_info2, data, engines[1], opts['cutoff']) |
---|
[ec7e360] | 1134 | else: |
---|
| 1135 | comp = None |
---|
| 1136 | |
---|
[d15a908] | 1137 | # pylint: disable=bad-whitespace |
---|
[ec7e360] | 1138 | # Remember it all |
---|
| 1139 | opts.update({ |
---|
| 1140 | 'data' : data, |
---|
[ff1fff5] | 1141 | 'name' : [name, name2], |
---|
| 1142 | 'def' : [model_info, model_info2], |
---|
| 1143 | 'count' : [n1, n2], |
---|
| 1144 | 'presets' : [presets, presets2], |
---|
| 1145 | 'pars' : [pars, pars2], |
---|
[ec7e360] | 1146 | 'engines' : [base, comp], |
---|
| 1147 | }) |
---|
[d15a908] | 1148 | # pylint: enable=bad-whitespace |
---|
[ec7e360] | 1149 | |
---|
| 1150 | return opts |
---|
| 1151 | |
---|
[234c532] | 1152 | def show_docs(opts): |
---|
| 1153 | # type: (Dict[str, Any]) -> None |
---|
| 1154 | """ |
---|
| 1155 | show html docs for the model |
---|
| 1156 | """ |
---|
[c4e3215] | 1157 | import os |
---|
| 1158 | from .generate import make_html |
---|
| 1159 | from . import rst2html |
---|
| 1160 | |
---|
| 1161 | info = opts['def'][0] |
---|
| 1162 | html = make_html(info) |
---|
| 1163 | path = os.path.dirname(info.filename) |
---|
| 1164 | url = "file://"+path.replace("\\","/")[2:]+"/" |
---|
| 1165 | rst2html.view_html_qtapp(html, url) |
---|
[234c532] | 1166 | |
---|
[ec7e360] | 1167 | def explore(opts): |
---|
[dd7fc12] | 1168 | # type: (Dict[str, Any]) -> None |
---|
[d15a908] | 1169 | """ |
---|
[234c532] | 1170 | explore the model using the bumps gui. |
---|
[d15a908] | 1171 | """ |
---|
[7ae2b7f] | 1172 | import wx # type: ignore |
---|
| 1173 | from bumps.names import FitProblem # type: ignore |
---|
| 1174 | from bumps.gui.app_frame import AppFrame # type: ignore |
---|
[ca9e54e] | 1175 | from bumps.gui import signal |
---|
[ec7e360] | 1176 | |
---|
[d15a908] | 1177 | is_mac = "cocoa" in wx.version() |
---|
[80013a6] | 1178 | # Create an app if not running embedded |
---|
| 1179 | app = wx.App() if wx.GetApp() is None else None |
---|
[ca9e54e] | 1180 | model = Explore(opts) |
---|
| 1181 | problem = FitProblem(model) |
---|
[80013a6] | 1182 | frame = AppFrame(parent=None, title="explore", size=(1000,700)) |
---|
[d15a908] | 1183 | if not is_mac: frame.Show() |
---|
[ec7e360] | 1184 | frame.panel.set_model(model=problem) |
---|
| 1185 | frame.panel.Layout() |
---|
| 1186 | frame.panel.aui.Split(0, wx.TOP) |
---|
[ca9e54e] | 1187 | def reset_parameters(event): |
---|
| 1188 | model.revert_values() |
---|
| 1189 | signal.update_parameters(problem) |
---|
| 1190 | frame.Bind(wx.EVT_TOOL, reset_parameters, frame.ToolBar.GetToolByPos(1)) |
---|
[d15a908] | 1191 | if is_mac: frame.Show() |
---|
[80013a6] | 1192 | # If running withing an app, start the main loop |
---|
| 1193 | if app: app.MainLoop() |
---|
[ec7e360] | 1194 | |
---|
| 1195 | class Explore(object): |
---|
| 1196 | """ |
---|
[d15a908] | 1197 | Bumps wrapper for a SAS model comparison. |
---|
| 1198 | |
---|
| 1199 | The resulting object can be used as a Bumps fit problem so that |
---|
| 1200 | parameters can be adjusted in the GUI, with plots updated on the fly. |
---|
[ec7e360] | 1201 | """ |
---|
| 1202 | def __init__(self, opts): |
---|
[dd7fc12] | 1203 | # type: (Dict[str, Any]) -> None |
---|
[7ae2b7f] | 1204 | from bumps.cli import config_matplotlib # type: ignore |
---|
[608e31e] | 1205 | from . import bumps_model |
---|
[ec7e360] | 1206 | config_matplotlib() |
---|
| 1207 | self.opts = opts |
---|
[ca9e54e] | 1208 | p1, p2 = opts['pars'] |
---|
| 1209 | m1, m2 = opts['def'] |
---|
| 1210 | self.fix_p2 = m1 != m2 or p1 != p2 |
---|
| 1211 | model_info = m1 |
---|
| 1212 | pars, pd_types = bumps_model.create_parameters(model_info, **p1) |
---|
[21b116f] | 1213 | # Initialize parameter ranges, fixing the 2D parameters for 1D data. |
---|
[ec7e360] | 1214 | if not opts['is2d']: |
---|
[85fe7f8] | 1215 | for p in model_info.parameters.user_parameters({}, is2d=False): |
---|
[303d8d6] | 1216 | for ext in ['', '_pd', '_pd_n', '_pd_nsigma']: |
---|
[69aa451] | 1217 | k = p.name+ext |
---|
[303d8d6] | 1218 | v = pars.get(k, None) |
---|
| 1219 | if v is not None: |
---|
| 1220 | v.range(*parameter_range(k, v.value)) |
---|
[ec7e360] | 1221 | else: |
---|
[013adb7] | 1222 | for k, v in pars.items(): |
---|
[ec7e360] | 1223 | v.range(*parameter_range(k, v.value)) |
---|
| 1224 | |
---|
| 1225 | self.pars = pars |
---|
[ca9e54e] | 1226 | self.starting_values = dict((k, v.value) for k, v in pars.items()) |
---|
[ec7e360] | 1227 | self.pd_types = pd_types |
---|
[013adb7] | 1228 | self.limits = None |
---|
[ec7e360] | 1229 | |
---|
[ca9e54e] | 1230 | def revert_values(self): |
---|
| 1231 | for k, v in self.starting_values.items(): |
---|
| 1232 | self.pars[k].value = v |
---|
| 1233 | |
---|
| 1234 | def model_update(self): |
---|
| 1235 | pass |
---|
| 1236 | |
---|
[ec7e360] | 1237 | def numpoints(self): |
---|
[dd7fc12] | 1238 | # type: () -> int |
---|
[ec7e360] | 1239 | """ |
---|
[608e31e] | 1240 | Return the number of points. |
---|
[ec7e360] | 1241 | """ |
---|
| 1242 | return len(self.pars) + 1 # so dof is 1 |
---|
| 1243 | |
---|
| 1244 | def parameters(self): |
---|
[dd7fc12] | 1245 | # type: () -> Any # Dict/List hierarchy of parameters |
---|
[ec7e360] | 1246 | """ |
---|
[608e31e] | 1247 | Return a dictionary of parameters. |
---|
[ec7e360] | 1248 | """ |
---|
| 1249 | return self.pars |
---|
| 1250 | |
---|
| 1251 | def nllf(self): |
---|
[dd7fc12] | 1252 | # type: () -> float |
---|
[608e31e] | 1253 | """ |
---|
| 1254 | Return cost. |
---|
| 1255 | """ |
---|
[d15a908] | 1256 | # pylint: disable=no-self-use |
---|
[ec7e360] | 1257 | return 0. # No nllf |
---|
| 1258 | |
---|
| 1259 | def plot(self, view='log'): |
---|
[dd7fc12] | 1260 | # type: (str) -> None |
---|
[ec7e360] | 1261 | """ |
---|
| 1262 | Plot the data and residuals. |
---|
| 1263 | """ |
---|
[608e31e] | 1264 | pars = dict((k, v.value) for k, v in self.pars.items()) |
---|
[ec7e360] | 1265 | pars.update(self.pd_types) |
---|
[ff1fff5] | 1266 | self.opts['pars'][0] = pars |
---|
[ca9e54e] | 1267 | if not self.fix_p2: |
---|
| 1268 | self.opts['pars'][1] = pars |
---|
| 1269 | result = run_models(self.opts) |
---|
| 1270 | limits = plot_models(self.opts, result, limits=self.limits) |
---|
[013adb7] | 1271 | if self.limits is None: |
---|
| 1272 | vmin, vmax = limits |
---|
[dd7fc12] | 1273 | self.limits = vmax*1e-7, 1.3*vmax |
---|
[ca9e54e] | 1274 | import pylab; pylab.clf() |
---|
| 1275 | plot_models(self.opts, result, limits=self.limits) |
---|
[87985ca] | 1276 | |
---|
| 1277 | |
---|
[424fe00] | 1278 | def main(*argv): |
---|
| 1279 | # type: (*str) -> None |
---|
[d15a908] | 1280 | """ |
---|
| 1281 | Main program. |
---|
| 1282 | """ |
---|
[424fe00] | 1283 | opts = parse_opts(argv) |
---|
| 1284 | if opts is not None: |
---|
[234c532] | 1285 | if opts['html']: |
---|
| 1286 | show_docs(opts) |
---|
| 1287 | elif opts['explore']: |
---|
[424fe00] | 1288 | explore(opts) |
---|
| 1289 | else: |
---|
| 1290 | compare(opts) |
---|
[d15a908] | 1291 | |
---|
[8a20be5] | 1292 | if __name__ == "__main__": |
---|
[424fe00] | 1293 | main(*sys.argv[1:]) |
---|