misc

src/scgenerator/evaluator.py

@@ -377,8 +377,7 @@ default_rules: list[Rule] = [
     Rule("loss_op", operators.NoLoss, priorities=-1),
     Rule("plasma_op", operators.NoPlasma, priorities=-1),
     Rule("conserved_quantity", operators.NoConservedQuantity, priorities=-1),
-    Rule("step_taker", solver.RK4IPStepTaker),
-    Rule("integrator", solver.ConstantStepIntegrator, priorities=-1),
+    Rule("integrator", solver.ERK54),
 ]
 
 envelope_rules = default_rules + [

src/scgenerator/operators.py

@@ -6,8 +6,7 @@ from __future__ import annotations
 
 import dataclasses
 from abc import ABC, abstractmethod
-from dataclasses import dataclass
-import re
+from dataclasses import dataclass, replace
 from typing import Any, Callable
 
 import numpy as np
@@ -21,37 +20,6 @@ from .utils import load_material_dico
 
 
 class SpectrumDescriptor:
-    name: str
-    value: np.ndarray = None
-    _counter = 0
-    _converter: Callable[[np.ndarray], np.ndarray]
-
-    def __init__(self, spec2_name: str, field_name: str, field2_name: str):
-        self.spec2_name = spec2_name
-        self.field_name = field_name
-        self.field2_name = field2_name
-
-    def __set__(self, instance: CurrentState, value: np.ndarray):
-        self._counter += 1
-        setattr(instance, self.spec2_name, math.abs2(value))
-        setattr(instance, self.field_name, instance.converter(value))
-        setattr(instance, self.field2_name, math.abs2(getattr(instance, self.field_name)))
-        self.value = value
-
-    def __get__(self, instance, owner):
-        return self.value
-
-    def __delete__(self, instance):
-        raise AttributeError("Cannot delete Spectrum field")
-
-    def __set_name__(self, owner, name):
-        for field_name in ["converter", "field", "field2", "spec2"]:
-            if not hasattr(owner, field_name):
-                raise AttributeError(f"{owner!r} doesn't have a {field_name!r} attribute")
-        self.name = name
-
-
-class SpectrumDescriptor2:
     name: str
     spectrum: np.ndarray = None
     __spec2: np.ndarray = None
@@ -100,14 +68,7 @@ class CurrentState:
     step: int
     C_to_A_factor: np.ndarray
     converter: Callable[[np.ndarray], np.ndarray] = np.fft.ifft
-    spectrum: np.ndarray = SpectrumDescriptor("spec2", "field", "field2")
-    spec2: np.ndarray = dataclasses.field(init=False)
-    field: np.ndarray = dataclasses.field(init=False)
-    field2: np.ndarray = dataclasses.field(init=False)
-    prev_spectrum: np.ndarray = SpectrumDescriptor("prev_spec2", "prev_field", "prev_field2")
-    prev_spec2: np.ndarray = dataclasses.field(init=False)
-    prev_field: np.ndarray = dataclasses.field(init=False)
-    prev_field2: np.ndarray = dataclasses.field(init=False)
+    solution: SpectrumDescriptor = SpectrumDescriptor()
 
     @property
     def z_ratio(self) -> float:
@@ -116,7 +77,7 @@ class CurrentState:
     def replace(self, new_spectrum: np.ndarray, **new_params) -> CurrentState:
         """returns a new state with new attributes"""
         params = dict(
-            spectrum=new_spectrum,
+            solution=new_spectrum,
             length=self.length,
             z=self.z,
             current_step_size=self.current_step_size,
@@ -127,6 +88,13 @@ class CurrentState:
         )
         return CurrentState(**(params | new_params))
 
+    def copy(self) -> CurrentState:
+        return replace(self, solution=self.solution.spectrum)
+
+    @property
+    def actual_spectrum(self) -> np.ndarray:
+        return self.C_to_A_factor * self.solution.spectrum
+
 
 class ValueTracker(ABC):
     def values(self) -> dict[str, float]:
@@ -644,7 +612,7 @@ class EnvelopeRaman(AbstractRaman):
         self.f_r = 0.245 if raman_type == "agrawal" else 0.18
 
     def __call__(self, state: CurrentState) -> np.ndarray:
-        return self.f_r * np.fft.ifft(self.hr_w * np.fft.fft(state.field2))
+        return self.f_r * np.fft.ifft(self.hr_w * np.fft.fft(state.solution.field2))
 
 
 class FullFieldRaman(AbstractRaman):
@@ -654,7 +622,7 @@ class FullFieldRaman(AbstractRaman):
         self.multiplier = units.epsilon0 * chi3 * self.f_r
 
     def __call__(self, state: CurrentState) -> np.ndarray:
-        return self.multiplier * np.fft.ifft(np.fft.fft(state.field2) * self.hr_w)
+        return self.multiplier * np.fft.ifft(np.fft.fft(state.solution.field2) * self.hr_w)
 
 
 ##################################################
@@ -693,7 +661,7 @@ class EnvelopeSPM(AbstractSPM):
         self.fraction = 1 - raman_op.f_r
 
     def __call__(self, state: CurrentState) -> np.ndarray:
-        return self.fraction * state.field2
+        return self.fraction * state.solution.field2
 
 
 class FullFieldSPM(AbstractSPM):
@@ -702,7 +670,7 @@ class FullFieldSPM(AbstractSPM):
         self.factor = self.fraction * chi3 * units.epsilon0
 
     def __call__(self, state: CurrentState) -> np.ndarray:
-        return self.factor * state.field2 * state.field
+        return self.factor * state.solution.field2 * state.solution.field
 
 
 ##################################################
@@ -819,7 +787,7 @@ class PhotonNumberLoss(AbstractConservedQuantity):
 
     def __call__(self, state: CurrentState) -> float:
         return pulse.photon_number_with_loss(
-            state.spec2,
+            state.solution.spec2,
             self.w,
             self.dw,
             self.gamma_op(state),
@@ -835,7 +803,7 @@ class PhotonNumberNoLoss(AbstractConservedQuantity):
         self.gamma_op = gamma_op
 
     def __call__(self, state: CurrentState) -> float:
-        return pulse.photon_number(state.spec2, self.w, self.dw, self.gamma_op(state))
+        return pulse.photon_number(state.solution.spec2, self.w, self.dw, self.gamma_op(state))
 
 
 class EnergyLoss(AbstractConservedQuantity):
@@ -845,7 +813,7 @@ class EnergyLoss(AbstractConservedQuantity):
 
     def __call__(self, state: CurrentState) -> float:
         return pulse.pulse_energy_with_loss(
-            math.abs2(state.C_to_A_factor * state.spectrum),
+            math.abs2(state.C_to_A_factor * state.solution.spectrum),
             self.dw,
             self.loss_op(state),
             state.current_step_size,
@@ -857,7 +825,7 @@ class EnergyNoLoss(AbstractConservedQuantity):
         self.dw = w[1] - w[0]
 
     def __call__(self, state: CurrentState) -> float:
-        return pulse.pulse_energy(math.abs2(state.C_to_A_factor * state.spectrum), self.dw)
+        return pulse.pulse_energy(math.abs2(state.C_to_A_factor * state.solution.spectrum), self.dw)
 
 
 def conserved_quantity(
@@ -970,7 +938,7 @@ class EnvelopeNonLinearOperator(NonLinearOperator):
             -1j
             * self.gamma_op(state)
             * (1 + self.ss_op(state))
-            * np.fft.fft(state.field * (self.spm_op(state) + self.raman_op(state)))
+            * np.fft.fft(state.solution.field * (self.spm_op(state) + self.raman_op(state)))
         )
 
 

src/scgenerator/physics/simulate.py

@@ -1,15 +1,15 @@
-from collections import defaultdict
 import multiprocessing
 import multiprocessing.connection
 import os
+from collections import defaultdict
 from datetime import datetime
 from logging import Logger
 from pathlib import Path
-from typing import Any, Generator, Optional, Type, Union
+from typing import Any, Generator, Iterator, Optional, Type, Union
 
 import numpy as np
 
-from .. import utils
+from .. import solver, utils
 from ..logger import get_logger
 from ..operators import CurrentState
 from ..parameter import Configuration, Parameters
@@ -45,7 +45,7 @@ class RK4IP:
     size_fac: float
     cons_qty: list[float]
 
-    state: CurrentState
+    init_state: CurrentState
     stored_spectra: list[np.ndarray]
 
     def __init__(
@@ -96,7 +96,7 @@ class RK4IP:
             initial_h = (self.z_targets[1] - self.z_targets[0]) / 2
         else:
             initial_h = self.error_ok
-        self.state = CurrentState(
+        self.init_state = CurrentState(
             length=self.params.length,
             z=self.z_targets.pop(0),
             current_step_size=initial_h,
@@ -104,14 +104,14 @@ class RK4IP:
             step=1,
             C_to_A_factor=C_to_A_factor,
             converter=self.params.ifft,
-            spectrum=self.params.spec_0.copy() / C_to_A_factor,
+            solution=self.params.spec_0.copy() / C_to_A_factor,
         )
         self.stored_spectra = self.params.recovery_last_stored * [None] + [
-            self.state.spectrum.copy()
+            self.init_state.solution.spectrum.copy()
         ]
         self.tracked_values = TrackedValues()
 
-    def _save_current_spectrum(self, num: int):
+    def _save_current_spectrum(self, spectrum: np.ndarray, num: int):
         """saves the spectrum and the corresponding cons_qty array
 
         Parameters
@@ -119,19 +119,8 @@ class RK4IP:
         num : int
             index of the z postition
         """
-        self.write(self.get_current_spectrum(), f"spectrum_{num}")
+        self.write(spectrum, f"spectrum_{num}")
         self.write(self.tracked_values, "tracked_values")
-        self.step_saved()
-
-    def get_current_spectrum(self) -> np.ndarray:
-        """returns the current spectrum
-
-        Returns
-        -------
-        np.ndarray
-            spectrum
-        """
-        return self.state.C_to_A_factor * self.state.spectrum
 
     def write(self, data: np.ndarray, name: str):
         """calls the appropriate method to save data
@@ -147,14 +136,15 @@ class RK4IP:
 
     def run(self) -> list[np.ndarray]:
         time_start = datetime.today()
-
-        for step, num, _ in self.irun():
+        state = self.init_state
+        for num, state in self.irun():
             if self.save_data:
-                self._save_current_spectrum(num)
+                self._save_current_spectrum(state.actual_spectrum, num)
+                self.step_saved(state)
 
         self.logger.info(
             "propagation finished in {} steps ({} seconds)".format(
-                step, (datetime.today() - time_start).total_seconds()
+                state.step, (datetime.today() - time_start).total_seconds()
             )
         )
 
@@ -163,49 +153,49 @@ class RK4IP:
 
         return self.stored_spectra
 
-    def irun(self) -> Generator[tuple[int, int, np.ndarray], None, None]:
+    def irun(self) -> Iterator[tuple[int, CurrentState]]:
         """run the simulation as a generator obj
 
         Yields
         -------
-        int
-            current simulation step
         int
             current number of spectra returned
-        np.ndarray
-            spectrum
+        CurrentState
+            current simulation state
         """
 
         self.logger.debug(
             "Computing {} new spectra, first one at {}m".format(self.store_num, self.z_targets[0])
         )
         store = False
-
-        yield self.state.step, len(self.stored_spectra) - 1, self.get_current_spectrum()
-
-        while self.state.z < self.params.length:
-            self.state = self.params.integrator(self.state)
-
-            self.state.step += 1
-            new_tracked_values = (
-                dict(step=self.state.step, z=self.state.z) | self.params.integrator.all_values()
+        state = self.init_state.copy()
+        yield len(self.stored_spectra) - 1, state
+        integrator = solver.ERK54(
+            state,
+            self.params.linear_operator,
+            self.params.nonlinear_operator,
+            self.params.tolerated_error,
+            self.params.dt,
         )
-            self.logger.debug(f"tracked values at z={self.state.z} : {new_tracked_values}")
+        for state in integrator:
+
+            new_tracked_values = integrator.all_values()
+            self.logger.debug(f"tracked values at z={state.z} : {new_tracked_values}")
             self.tracked_values.append(new_tracked_values)
 
             # Whether the current spectrum has to be stored depends on previous step
             if store:
-                current_spec = self.get_current_spectrum()
+                current_spec = state.actual_spectrum
                 self.stored_spectra.append(current_spec)
 
-                yield self.state.step, len(self.stored_spectra) - 1, current_spec
+                yield len(self.stored_spectra) - 1, state.copy()
 
-                self.z_stored.append(self.state.z)
+                self.z_stored.append(state.z)
                 del self.z_targets[0]
 
                 # reset the constant step size after a spectrum is stored
                 if not self.params.adapt_step_size:
-                    self.state.current_step_size = self.error_ok
+                    integrator.state.current_step_size = self.error_ok
 
                 if len(self.z_targets) == 0:
                     break
@@ -213,14 +203,14 @@ class RK4IP:
 
             # if the next step goes over a position at which we want to store
             # a spectrum, we shorten the step to reach this position exactly
-            if self.state.z + self.state.current_step_size >= self.z_targets[0]:
+            if state.z + integrator.state.current_step_size >= self.z_targets[0]:
                 store = True
-                self.state.current_step_size = self.z_targets[0] - self.state.z
+                integrator.state.current_step_size = self.z_targets[0] - state.z
 
-    def step_saved(self):
+    def step_saved(self, state: CurrentState):
         pass
 
-    def __iter__(self) -> Generator[tuple[int, int, np.ndarray], None, None]:
+    def __iter__(self) -> Iterator[tuple[int, CurrentState]]:
         yield from self.irun()
 
     def __len__(self) -> int:
@@ -240,8 +230,8 @@ class SequentialRK4IP(RK4IP):
             save_data=save_data,
         )
 
-    def step_saved(self):
-        self.pbars.update(1, self.state.z / self.params.length - self.pbars[1].n)
+    def step_saved(self, state: CurrentState):
+        self.pbars.update(1, state.z / self.params.length - self.pbars[1].n)
 
 
 class MutliProcRK4IP(RK4IP):
@@ -259,8 +249,8 @@ class MutliProcRK4IP(RK4IP):
             save_data=save_data,
         )
 
-    def step_saved(self):
-        self.p_queue.put((self.worker_id, self.state.z / self.params.length))
+    def step_saved(self, state: CurrentState):
+        self.p_queue.put((self.worker_id, state.z / self.params.length))
 
 
 class RayRK4IP(RK4IP):
@@ -286,8 +276,8 @@ class RayRK4IP(RK4IP):
         self.set(params, p_actor, worker_id, save_data)
         self.run()
 
-    def step_saved(self):
-        self.p_actor.update.remote(self.worker_id, self.state.z / self.params.length)
+    def step_saved(self, state: CurrentState):
+        self.p_actor.update.remote(self.worker_id, state.z / self.params.length)
         self.p_actor.update.remote(0)
 
 

src/scgenerator/solver.py

@@ -1,4 +1,5 @@
 from abc import abstractmethod
+from typing import Iterator
 
 import numpy as np
 
@@ -69,7 +70,7 @@ class RK4IPStepTaker(StepTaker):
         l0, nl0 = self.cached_values(state)
         expD = np.exp(h * self.c2 * l0)
 
-        A_I = expD * state.spectrum
+        A_I = expD * state.solution
         k1 = expD * (h * nl0)
         k2 = h * self.nonlinear_operator(state.replace(A_I + k1 * self.c2))
         k3 = h * self.nonlinear_operator(state.replace(A_I + k2 * self.c2))
@@ -114,14 +115,37 @@ class RK4IPStepTaker(StepTaker):
 
 
 class Integrator(ValueTracker):
-    last_step = 0.0
+    linear_operator: LinearOperator
+    nonlinear_operator: NonLinearOperator
+    _tracked_values: dict[str, float]
+
+    def __init__(self, linear_operator: LinearOperator, nonlinear_operator: NonLinearOperator):
+        self.linear_operator = linear_operator
+        self.nonlinear_operator = nonlinear_operator
+        self._tracked_values = {}
 
     @abstractmethod
-    def __call__(self, state: CurrentState) -> CurrentState:
+    def __iter__(self) -> Iterator[CurrentState]:
         """propagate the state with a step size of state.current_step_size
-        and return a new state with updated z and previous_step_size attributes"""
+        and yield a new state with updated z and previous_step_size attributes"""
         ...
 
+    def all_values(self) -> dict[str, float]:
+        """override ValueTracker.all_values to account for the fact that operators are called
+        multiple times per step, sometimes with different state, so we use value recorded
+        earlier. Please call self.recorde_tracked_values() one time only just after calling
+        the linear and nonlinear operators in your StepTaker.
+
+        Returns
+        -------
+        dict[str, float]
+            tracked values
+        """
+        return self.values() | self._tracked_values
+
+    def record_tracked_values(self):
+        self._tracked_values = super().all_values()
+
 
 class ConstantStepIntegrator(Integrator):
     def __call__(self, state: CurrentState) -> CurrentState:
@@ -234,7 +258,7 @@ class LocalErrorIntegrator(Integrator):
                 h_next_step = h * self.size_fac
 
         self.local_error = delta
-        fine_state.spectrum = fine_spec * self.fine_fac + coarse_spec * self.coarse_fac
+        fine_state.solution = fine_spec * self.fine_fac + coarse_spec * self.coarse_fac
         fine_state.current_step_size = h_next_step
         fine_state.previous_step_size = h
         fine_state.z += h
@@ -249,32 +273,122 @@ class LocalErrorIntegrator(Integrator):
 
 
 class ERK43(Integrator):
+    state: CurrentState
     linear_operator: LinearOperator
     nonlinear_operator: NonLinearOperator
+    tolerated_error: float
     dt: float
+    current_error: float
+    next_h_factor = 1.0
 
     def __init__(
-        self, linear_operator: LinearOperator, nonlinear_operator: NonLinearOperator, dt: float
+        self,
+        init_state: CurrentState,
+        linear_operator: LinearOperator,
+        nonlinear_operator: NonLinearOperator,
+        tolerated_error: float,
+        dt: float,
     ):
+        self.state = init_state
         self.linear_operator = linear_operator
         self.nonlinear_operator = nonlinear_operator
         self.dt = dt
+        self.tolerated_error = tolerated_error
+        self.current_error = 0.0
 
-    def __call__(self, state: CurrentState) -> CurrentState:
-        keep = False
-        h_next_step = state.current_step_size
-        while not keep:
+    def __iter__(self) -> Iterator[CurrentState]:
+        h_next_step = self.state.current_step_size
+        k5 = self.nonlinear_operator(self.state)
+        while True:
+            lin = self.linear_operator(self.state)
+            self.record_tracked_values()
+            while True:
                 h = h_next_step
-            expD = np.exp(h * 0.5 * self.linear_operator(state))
-            A_I = expD * state.spectrum
-            k1 = expD * state.prev_spectrum
-            k2 = self.nonlinear_operator(state.replace(A_I + 0.5 * h * k1))
-            k3 = self.nonlinear_operator(state.replace(A_I + 0.5 * h * k2))
-            k4 = self.nonlinear_operator(state.replace(expD * A_I + h * k3))
+                expD = np.exp(h * 0.5 * lin)
+                A_I = expD * self.state.solution.spectrum
+                k1 = expD * k5
+                k2 = self.nl(A_I + 0.5 * h * k1)
+                k3 = self.nl(A_I + 0.5 * h * k2)
+                k4 = self.nl(expD * A_I + h * k3)
                 r = expD * (A_I + h / 6 * (k1 + 2 * k2 + 2 * k3))
 
                 new_fine = r + h / 6 * k4
 
-            k5 = self.nonlinear_operator(state.replace(new_fine))
+                tmp_k5 = self.nl(new_fine)
 
-            new_coarse = r + h / 30 * (2 * k4 + 3 * k5)
+                new_coarse = r + h / 30 * (2 * k4 + 3 * tmp_k5)
+
+                self.current_error = np.sqrt(self.dt * math.abs2(new_fine - new_coarse).sum())
+                self.next_h_factor = max(
+                    0.5, min(2.0, (self.tolerated_error / self.current_error) ** 0.25)
+                )
+                h_next_step = self.next_h_factor * h
+                if self.current_error <= self.tolerated_error:
+                    break
+            self.state.current_step_size = h_next_step
+            self.state.previous_step_size = h
+            self.state.z += h
+            self.state.step += 1
+            self.state.solution = new_fine
+            k5 = tmp_k5
+            yield self.state
+
+    def values(self) -> dict[str, float]:
+        return dict(
+            step=self.state.step,
+            z=self.state.z,
+            local_error=self.current_error,
+            next_h_factor=self.next_h_factor,
+        )
+
+    def nl(self, spectrum: np.ndarray) -> np.ndarray:
+        return self.nonlinear_operator(self.state.replace(spectrum))
+
+
+class ERK54(ERK43):
+    def __iter__(self) -> Iterator[CurrentState]:
+        print("using ERK54")
+        h_next_step = self.state.current_step_size
+        k7 = self.nonlinear_operator(self.state)
+        while True:
+            lin = self.linear_operator(self.state)
+            self.record_tracked_values()
+            while True:
+                h = h_next_step
+                expD2 = np.exp(h * 0.5 * lin)
+                expD4p = np.exp(h * 0.25 * lin)
+                expD4m = 1 / expD4p
+
+                A_I = expD2 * self.state.solution.spectrum
+                k1 = expD2 * k7
+                k2 = self.nl(A_I + 0.5 * h * k1)
+                k3 = expD4p * self.nl(expD4m * (A_I + h / 16 * (3 * k1 + k2)))
+                k4 = self.nl(A_I + h / 4 * (k1 - k2 + 4 * k3))
+                k5 = expD4m * self.nl(expD4p * (A_I + 3 * h / 16 * (k1 + 3 * k4)))
+                k6 = self.nl(expD2 * (A_I + h / 7 * (-2 * k1 + k2 + 12 * k3 - 12 * k4 + 8 * k5)))
+
+                new_fine = (
+                    expD2 * (A_I + h / 90 * (7 * k1 + 32 * k3 + 12 * k4 + 32 * k5))
+                    + 7 * h / 90 * k6
+                )
+                tmp_k7 = self.nl(new_fine)
+                new_coarse = (
+                    expD2 * (A_I + h / 42 * (3 * k1 + 16 * k3 + 4 * k4 + 16 * k5)) + h / 14 * k7
+                )
+
+                self.current_error = np.sqrt(
+                    self.dt * math.abs2(np.abs(new_fine) - np.abs(new_coarse)).sum()
+                )
+                self.next_h_factor = max(
+                    0.5, min(2.0, (self.tolerated_error / self.current_error) ** 0.25)
+                )
+                h_next_step = self.next_h_factor * h
+                if self.current_error <= self.tolerated_error:
+                    break
+            self.state.current_step_size = h_next_step
+            self.state.previous_step_size = h
+            self.state.z += h
+            self.state.step += 1
+            self.state.solution = new_fine
+            k7 = tmp_k7
+            yield self.state