reflectorch 1.0.0__py3-none-any.whl

reflectorch/data_generation/priors/exp_subprior_sampler.py

@@ -0,0 +1,304 @@
+# -*- coding: utf-8 -*-
+#
+#
+# This source code is licensed under the GPL license found in the
+# LICENSE file in the root directory of this source tree.
+
+from typing import Tuple, Union, List
+
+import torch
+from torch import Tensor
+
+from reflectorch.data_generation.utils import (
+    uniform_sampler,
+    logdist_sampler,
+)
+
+from reflectorch.data_generation.priors.scaler_mixin import ScalerMixin
+from reflectorch.data_generation.priors.base import PriorSampler
+from reflectorch.data_generation.priors.subprior_sampler import UniformSubPriorParams
+from reflectorch.data_generation.priors.params import Params
+from reflectorch.data_generation.priors.utils import get_max_allowed_roughness
+from reflectorch.data_generation.priors.no_constraints import (
+    DEFAULT_DEVICE,
+    DEFAULT_DTYPE,
+)
+
+
+class ExpUniformSubPriorSampler(PriorSampler, ScalerMixin):
+    PARAM_CLS = UniformSubPriorParams
+
+    def __init__(self,
+                 params: List[Union[float, Tuple[float, float], Tuple[float, float, float, float]]],
+                 device: torch.device = DEFAULT_DEVICE,
+                 dtype: torch.dtype = DEFAULT_DTYPE,
+                 scaled_range: Tuple[float, float] = (-1, 1),
+                 logdist: bool = False,
+                 relative_min_bound_width: float = 1e-4,
+                 smaller_roughnesses: bool = True,
+                 ):
+        self.device = device
+        self.dtype = dtype
+        self.scaled_range = scaled_range
+        self.relative_min_bound_width = relative_min_bound_width
+        self.logdist = logdist
+        self.smaller_roughnesses = smaller_roughnesses
+        self._init_params(*params)
+
+    @property
+    def max_num_layers(self) -> int:
+        return self.num_layers
+
+    def _init_params(self, *params: Union[float, Tuple[float, float], Tuple[float, float, float, float]]):
+        self.num_layers = (len(params) - 2) // 3
+        self._total_num_params = len(params)
+
+        fixed_mask = []
+        bounds = []
+        delta_bounds = []
+        param_dim = 0
+
+        for param in params:
+            if isinstance(param, (float, int)):
+                deltas = (0, 0)
+                param = (param, param)
+                fixed_mask.append(True)
+            else:
+                param_dim += 1
+                fixed_mask.append(False)
+
+                if len(param) == 4:
+                    param, deltas = param[:2], param[2:]
+                else:
+                    max_delta = param[1] - param[0]
+                    deltas = (max_delta * self.relative_min_bound_width, max_delta)
+
+            bounds.append(param)
+            delta_bounds.append(deltas)
+
+        self.fixed_mask = torch.tensor(fixed_mask).to(self.device)
+        self.fitted_mask = ~self.fixed_mask
+        self.roughnesses_mask = torch.zeros_like(self.fitted_mask)
+        self.roughnesses_mask[self.num_layers: self.num_layers * 2 + 1] = True
+
+        self.min_bounds, self.max_bounds = torch.tensor(bounds).to(self.device).to(self.dtype).T
+        self.min_deltas, self.max_deltas = map(torch.atleast_2d, torch.tensor(delta_bounds).to(self.min_bounds).T)
+        self._param_dim = param_dim
+        self._num_fixed = self.fixed_mask.sum()
+
+        self.fixed_params = self.min_bounds[self.fixed_mask]
+
+    @property
+    def param_dim(self) -> int:
+        return self._param_dim
+
+    def sample(self, batch_size: int) -> UniformSubPriorParams:
+        min_bounds, max_bounds = self.sample_bounds(batch_size)
+
+        params = torch.rand(
+            *min_bounds.shape,
+            device=self.device,
+            dtype=self.dtype
+        ) * (max_bounds - min_bounds) + min_bounds
+
+        thicknesses, roughnesses, slds = torch.split(
+            params, [self.max_num_layers, self.max_num_layers + 1, self.max_num_layers + 1], dim=-1
+        )
+
+        if self.smaller_roughnesses:
+            fitted_r_mask = self.fitted_mask.clone()
+            fitted_r_mask[~self.roughnesses_mask] = False
+
+            min_roughness = self.min_bounds[fitted_r_mask]
+            max_roughness = torch.clamp(
+                get_max_allowed_roughness(thicknesses)[..., self.fitted_mask[self.roughnesses_mask]],
+                min_roughness,
+                self.max_bounds[fitted_r_mask]
+            )
+
+            min_vector = self.min_bounds.clone()[None].repeat(batch_size, 1)
+            max_vector = self.max_bounds.clone()[None].repeat(batch_size, 1)
+
+            max_vector[..., fitted_r_mask] = max_roughness
+
+            assert torch.all(max_vector[..., fitted_r_mask] == max_roughness)
+
+            min_deltas = self.min_deltas.clone().repeat(batch_size, 1)
+            max_deltas = self.max_deltas.clone().repeat(batch_size, 1)
+
+            max_deltas[..., fitted_r_mask] = torch.clamp_max(
+                max_deltas[..., fitted_r_mask],
+                max_roughness - min_roughness,
+            )
+
+            fitted_mask = torch.zeros_like(self.fitted_mask)
+            fitted_mask[fitted_r_mask] = True
+
+            updated_min_bounds, updated_max_bounds = self._sample_bounds(
+                batch_size, min_vector, max_vector, min_deltas, max_deltas, fitted_mask
+            )
+
+            min_bounds[..., fitted_mask], max_bounds[..., fitted_mask] = (
+                updated_min_bounds[..., fitted_mask], updated_max_bounds[..., fitted_mask]
+            )
+
+            params[..., fitted_mask] = torch.rand(
+                batch_size, fitted_mask.sum().item(),
+                device=self.device,
+                dtype=self.dtype
+            ) * (max_bounds[..., fitted_mask] - min_bounds[..., fitted_mask]) + min_bounds[..., fitted_mask]
+
+            thicknesses, roughnesses, slds = torch.split(
+                params, [self.max_num_layers, self.max_num_layers + 1, self.max_num_layers + 1], dim=-1
+            )
+
+        params = UniformSubPriorParams(thicknesses, roughnesses, slds, min_bounds, max_bounds)
+
+        return params
+
+    def scale_params(self, params: UniformSubPriorParams) -> Tensor:
+        params_t = params.as_tensor(add_bounds=False)
+
+        scaled_params = self._scale(params_t, params.min_bounds, params.max_bounds)[..., self.fitted_mask]
+
+        scaled_min_bounds = self._scale(params.min_bounds, self.min_bounds, self.max_bounds)[..., self.fitted_mask]
+
+        scaled_max_bounds = self._scale(params.max_bounds, self.min_bounds, self.max_bounds)[..., self.fitted_mask]
+
+        scaled_params = torch.cat([scaled_params, scaled_min_bounds, scaled_max_bounds], -1)
+
+        return scaled_params
+
+    def scale_bounds(self, bounds: Tensor) -> Tensor:
+        return self._scale(bounds, self.min_bounds, self.max_bounds)[..., self.fitted_mask]
+
+    def restore_params(self, scaled_params: Tensor) -> UniformSubPriorParams:
+        scaled_params, scaled_min_bounds, scaled_max_bounds = torch.split(
+            scaled_params, [self.param_dim, self.param_dim, self.param_dim], dim=1
+        )
+
+        min_bounds = self._restore(
+            scaled_min_bounds, self.min_bounds[self.fitted_mask], self.max_bounds[self.fitted_mask]
+        )
+        max_bounds = self._restore(
+            scaled_max_bounds, self.min_bounds[self.fitted_mask], self.max_bounds[self.fitted_mask]
+        )
+
+        restored_params = self._restore(scaled_params, min_bounds, max_bounds)
+
+        params_t = torch.cat(
+            [
+                self._cat_restored_with_fixed_vector(restored_params),
+                self._cat_restored_with_fixed_vector(min_bounds),
+                self._cat_restored_with_fixed_vector(max_bounds),
+            ], -1
+        )
+
+        params = UniformSubPriorParams.from_tensor(params_t)
+
+        return params
+
+    def _cat_restored_with_fixed_vector(self, restored_t: Tensor) -> Tensor:
+        return self._cat_fitted_fixed_t(restored_t, self.fixed_params)
+
+    def _cat_fitted_fixed_t(self, fitted_t: Tensor, fixed_t: Tensor, fitted_mask: Tensor = None) -> Tensor:
+        if fitted_mask is None:
+            fitted_mask = self.fitted_mask
+            fixed_mask = self.fixed_mask
+        else:
+            fixed_mask = ~fitted_mask
+
+        total_num_params = self.fitted_mask.sum().item() + self.fixed_mask.sum().item()
+
+        batch_size = fitted_t.shape[0]
+
+        concat_t = torch.empty(
+            batch_size, total_num_params, device=fitted_t.device, dtype=fitted_t.dtype
+        )
+        concat_t[:, fitted_mask] = fitted_t
+        concat_t[:, fixed_mask] = fixed_t[None].expand(batch_size, -1)
+
+        return concat_t
+
+    def log_prob(self, params: UniformSubPriorParams) -> Tensor:
+        log_prob = torch.zeros(params.batch_size, device=params.device, dtype=params.dtype)
+        indices = self.get_indices_within_bounds(params)
+        log_prob[~indices] = float('-inf')
+        return log_prob
+
+    def get_indices_within_bounds(self, params: UniformSubPriorParams) -> Tensor:
+        t_params = torch.cat([
+            params.thicknesses,
+            params.roughnesses,
+            params.slds
+        ], dim=-1)
+
+        indices = (
+                torch.all(t_params >= params.min_bounds, dim=-1) &
+                torch.all(t_params <= params.max_bounds, dim=-1)
+        )
+
+        return indices
+
+    def clamp_params(self, params: UniformSubPriorParams) -> UniformSubPriorParams:
+        params = UniformSubPriorParams.from_tensor(
+            torch.cat([
+                torch.clamp(
+                    params.as_tensor(add_bounds=False),
+                    params.min_bounds, params.max_bounds
+                ),
+                params.min_bounds, params.max_bounds
+            ], dim=1)
+        )
+        return params
+
+    def get_indices_within_domain(self, params: UniformSubPriorParams) -> Tensor:
+        return self.get_indices_within_bounds(params)
+
+    def sample_bounds(self, batch_size: int):
+        return self._sample_bounds(
+            batch_size,
+            self.min_bounds,
+            self.max_bounds,
+            self.min_deltas,
+            self.max_deltas,
+            self.fitted_mask,
+        )
+
+    def _sample_bounds(self, batch_size, min_vector, max_vector, min_deltas, max_deltas, fitted_mask):
+        if self.logdist:
+            widths_sampler_func = logdist_sampler
+        else:
+            widths_sampler_func = uniform_sampler
+
+        num_fitted = fitted_mask.sum().item()
+        num_fixed = fitted_mask.numel() - num_fitted
+
+        prior_widths = widths_sampler_func(
+            min_deltas[..., fitted_mask], max_deltas[..., fitted_mask],
+            batch_size, num_fitted,
+            device=self.device, dtype=self.dtype
+        )
+
+        prior_widths = self._cat_fitted_fixed_t(prior_widths, torch.zeros(num_fixed).to(prior_widths), fitted_mask)
+
+        prior_centers = uniform_sampler(
+            min_vector + prior_widths / 2, max_vector - prior_widths / 2,
+            *prior_widths.shape,
+            device=self.device, dtype=self.dtype
+        )
+
+        min_bounds, max_bounds = prior_centers - prior_widths / 2, prior_centers + prior_widths / 2
+
+        return min_bounds, max_bounds
+
+    @staticmethod
+    def scale_bounds_with_q(bounds: Tensor, q_ratio: float) -> Tensor:
+        params = Params.from_tensor(torch.atleast_2d(bounds).clone())
+        params.scale_with_q(q_ratio)
+        return params.as_tensor().squeeze()
+
+    def clamp_bounds(self, bounds: Tensor) -> Tensor:
+        return torch.clamp(
+            torch.atleast_2d(bounds), torch.atleast_2d(self.min_bounds), torch.atleast_2d(self.max_bounds)
+        )

reflectorch/data_generation/priors/independent_priors.py

@@ -0,0 +1,201 @@
+# -*- coding: utf-8 -*-
+#
+#
+# This source code is licensed under the GPL license found in the
+# LICENSE file in the root directory of this source tree.
+
+from typing import Union, Tuple
+from math import log
+
+import torch
+from torch import Tensor
+
+from reflectorch.data_generation.priors.base import PriorSampler
+from reflectorch.data_generation.priors.params import Params
+from reflectorch.data_generation.utils import get_param_labels
+
+__all__ = [
+    'SingleParamPrior',
+    'UniformParamPrior',
+    'GaussianParamPrior',
+    'TruncatedGaussianParamPrior',
+    'SimplePriorSampler',
+
+]
+
+
+class SingleParamPrior(object):
+    def sample(self, batch_num: int, device=None, dtype=None):
+        raise NotImplementedError
+
+    def log_prob(self, params: Tensor):
+        raise NotImplementedError
+
+    def to_conf(self):
+        vars_dict = {k: v for k, v in vars(self).items() if not k.startswith('_')}
+        return {
+            'cls': self.__class__.__name__,
+            'kwargs': vars_dict
+        }
+
+    def scale(self, params: Tensor) -> Tensor:
+        raise NotImplementedError
+
+    def restore(self, params: Tensor) -> Tensor:
+        raise NotImplementedError
+
+
+class SimplePriorSampler(PriorSampler):
+    def __init__(self,
+                 *params: Union[Tuple[float, float], SingleParamPrior],
+                 device=None, dtype=None, param_cls=None, scaling_prior: PriorSampler = None,
+                 ):
+        if param_cls is not None:
+            self.PARAM_CLS = param_cls
+        elif scaling_prior is not None:
+            self.PARAM_CLS = scaling_prior.PARAM_CLS
+        self.param_priors: Tuple[SingleParamPrior, ...] = self._init_params(params)
+        self._num_layers = self.PARAM_CLS.size2layers_num(len(params))
+        self.device = device
+        self.dtype = dtype
+        self.scaling_prior = scaling_prior
+
+    @property
+    def max_num_layers(self) -> int:
+        return self._num_layers
+
+    def _init_params(self, params: Tuple[Union[Tuple[float, float], SingleParamPrior], ...]):
+        assert len(params) == self.PARAM_CLS.layers_num2size(self.PARAM_CLS.size2layers_num(len(params)))
+        params = tuple(
+            param if isinstance(param, SingleParamPrior) else UniformParamPrior(*param)
+            for param in params
+        )
+        return params
+
+    def sample(self, batch_size: int) -> Params:
+        t_params = torch.stack([
+            param.sample(batch_size, device=self.device, dtype=self.dtype) for param in self.param_priors
+        ], -1)
+        params = self.PARAM_CLS.from_tensor(t_params)
+        return params
+
+    def scale_params(self, params: Params) -> Tensor:
+        if self.scaling_prior:
+            return self.scaling_prior.scale_params(params)
+
+        t_params = params.as_tensor()
+
+        scaled_params = torch.stack(
+            [param_prior.scale(param) for param, param_prior in zip(t_params.T, self.param_priors)], -1
+        )
+
+        return scaled_params
+
+    def restore_params(self, scaled_params: Tensor) -> Params:
+        if self.scaling_prior:
+            return self.scaling_prior.restore_params(scaled_params)
+        t_params = torch.stack(
+            [param_prior.restore(param) for param, param_prior in zip(scaled_params.T, self.param_priors)], -1
+        )
+        return self.PARAM_CLS.from_tensor(t_params)
+
+    def log_prob(self, params: Params) -> Tensor:
+        t_params = params.as_tensor()
+        log_probs = torch.stack(
+            [param_prior.log_prob(param) for param, param_prior in zip(t_params.T, self.param_priors)], -1
+        )
+        return log_probs.sum(1)
+
+    def get_indices_within_domain(self, params: Params) -> Tensor:
+        log_probs = self.log_prob(params)
+        return torch.isfinite(log_probs)
+
+    def get_indices_within_bounds(self, params: Params) -> Tensor:
+        return self.get_indices_within_domain(params)
+
+    def __repr__(self):
+        layers_num = self.PARAM_CLS.size2layers_num(len(self.param_priors))
+        labels = get_param_labels(layers_num)
+        prior_str = '\n\t'.join(f'{label}: {param_prior}' for label, param_prior in zip(labels, self.param_priors))
+        return f'SimplePriorSampler(\n\t{prior_str}\n)'
+
+
+class UniformParamPrior(SingleParamPrior):
+    def __init__(self, min_value: float, max_value: float, device=None, dtype=None):
+        assert min_value < max_value
+        self.min_value, self.max_value, self.delta = min_value, max_value, max_value - min_value
+        self._lob_prob_const = - log(self.delta)
+        self.device = device
+        self.dtype = dtype
+
+    def sample(self, batch_num: int, device=None, dtype=None):
+        params = torch.rand(
+            batch_num, device=(device or self.device), dtype=(dtype or self.dtype)
+        ) * self.delta + self.min_value
+        return params
+
+    def log_prob(self, params: Tensor):
+        log_probs = torch.fill_(torch.ones_like(params), self._lob_prob_const)
+        log_probs[(params < self.min_value) | (params > self.max_value)] = - float('inf')
+        return log_probs
+
+    def scale(self, params: Tensor) -> Tensor:
+        return (params - self.min_value) / self.delta
+
+    def restore(self, params: Tensor) -> Tensor:
+        return params * self.delta + self.min_value
+
+    def __repr__(self):
+        return f'UniformParamPrior(min={self.min_value}, max={self.max_value})'
+
+
+class GaussianParamPrior(SingleParamPrior):
+    _GAUSS_SCALE_CONST: float = 4.
+
+    def __init__(self, mean: float, std: float, device=None, dtype=None):
+        assert std > 0
+        self.mean = mean
+        self.std = std
+        self.device = device
+        self.dtype = dtype
+
+    def sample(self, batch_num: int, device=None, dtype=None):
+        params = torch.normal(
+            self.mean, self.std, (batch_num,), device=(device or self.device), dtype=(dtype or self.dtype)
+        )
+        return params
+
+    def log_prob(self, params: Tensor):
+        # ignore constant
+        log_probs = - ((params - self.mean) / self.std) ** 2 / 2
+        return log_probs
+
+    def scale(self, params: Tensor) -> Tensor:
+        return (params - self.mean) / (self.std * self._GAUSS_SCALE_CONST)
+
+    def restore(self, params: Tensor) -> Tensor:
+        return params * self.std * self._GAUSS_SCALE_CONST + self.mean
+
+    def __repr__(self):
+        return f'GaussianParamPrior(mean={self.mean}, std={self.std})'
+
+
+class TruncatedGaussianParamPrior(GaussianParamPrior):
+    def sample(self, batch_num: int, device=None, dtype=None) -> Tensor:
+        params = torch.normal(
+            self.mean, self.std, (batch_num,), device=(device or self.device), dtype=(dtype or self.dtype)
+        )
+        negative_params = params < 0.
+        num_negative_params = negative_params.sum().item()
+        if num_negative_params:
+            params[negative_params] = self.sample(num_negative_params, device=device, dtype=dtype)
+        return params
+
+    def log_prob(self, params: Tensor) -> Tensor:
+        # ignore constant
+        log_probs: Tensor = - ((params - self.mean) / self.std) ** 2 / 2
+        log_probs[params < 0.] = - float('inf')
+        return log_probs
+
+    def __repr__(self):
+        return f'TruncatedGaussianParamPrior(mean={self.mean}, std={self.std})'