Boundary conditions should always use solution object

README.md

@@ -30,8 +30,8 @@ function simplependulum!(du, u, p, t)
     du[2] = -9.81 * sin(θ)
 end
 function bc!(residual, u, p, t)
-    residual[1] = u[:, end ÷ 2][1] + pi / 2
-    residual[2] = u[:, end][1] - pi / 2
+    residual[1] = u(pi / 4)[1] + pi / 2
+    residual[2] = u(pi / 2)[1] - pi / 2
 end
 prob = BVProblem(simplependulum!, bc!, [pi / 2, pi / 2], tspan)
 sol = solve(prob, MIRK4(), dt = 0.05)

lib/BoundaryValueDiffEqCore/src/BoundaryValueDiffEqCore.jl

@@ -13,7 +13,7 @@ import ADTypes: AbstractADType
 import ArrayInterface: matrix_colors, parameterless_type, fast_scalar_indexing
 import ConcreteStructs: @concrete
 import DiffEqBase: solve
-import ForwardDiff: ForwardDiff, pickchunksize
+import ForwardDiff: ForwardDiff, pickchunksize, Dual
 import Logging
 using NonlinearSolveFirstOrder: NonlinearSolvePolyAlgorithm
 import LineSearch: BackTracking
@@ -28,6 +28,7 @@ include("algorithms.jl")
 include("alg_utils.jl")
 include("default_nlsolve.jl")
 include("sparse_jacobians.jl")
+include("misc_utils.jl")
 
 function __solve(prob::BVProblem, alg::BoundaryValueDiffEqAlgorithm, args...; kwargs...)
     cache = init(prob, alg, args...; kwargs...)

lib/BoundaryValueDiffEqCore/src/misc_utils.jl

@@ -0,0 +1,12 @@
+# Intermidiate solution evaluation
+struct EvalSol{A <: BoundaryValueDiffEqAlgorithm}
+    u
+    t
+    alg::A
+    k_discrete
+end
+
+nodual_value(x) = x
+nodual_value(x::Dual) = ForwardDiff.value(x)
+nodual_value(x::AbstractArray{<:Dual}) = map(ForwardDiff.value, x)
+nodual_value(x::AbstractArray{<:AbstractArray{<:Dual}}) = map(nodual_value, x)

lib/BoundaryValueDiffEqCore/src/utils.jl

@@ -368,5 +368,3 @@ end
 end
 
 @inline (f::__Fix3{F})(a, b) where {F} = f.f(a, b, f.x)
-
-# convert every vector of vector to AbstractVectorOfArray, especially if them come from get_tmp of PreallocationTools.jl

lib/BoundaryValueDiffEqMIRK/src/BoundaryValueDiffEqMIRK.jl

@@ -15,15 +15,15 @@ import BoundaryValueDiffEqCore: BoundaryValueDiffEqAlgorithm, BVPJacobianAlgorit
                                 recursive_flatten, recursive_flatten!, recursive_unflatten!,
                                 __concrete_nonlinearsolve_algorithm, diff!,
                                 __FastShortcutBVPCompatibleNonlinearPolyalg,
-                                __FastShortcutBVPCompatibleNLLSPolyalg,
+                                __FastShortcutBVPCompatibleNLLSPolyalg, nodual_value,
                                 concrete_jacobian_algorithm, eval_bc_residual,
                                 eval_bc_residual!, get_tmp, __maybe_matmul!,
                                 __append_similar!, __extract_problem_details,
                                 __initial_guess, __maybe_allocate_diffcache,
                                 __get_bcresid_prototype, __similar, __vec, __vec_f,
                                 __vec_f!, __vec_bc, __vec_bc!, recursive_flatten_twopoint!,
                                 __internal_nlsolve_problem, __extract_mesh, __extract_u0,
-                                __has_initial_guess, __initial_guess_length,
+                                __has_initial_guess, __initial_guess_length, EvalSol,
                                 __initial_guess_on_mesh, __flatten_initial_guess,
                                 __build_solution, __Fix3, __sparse_jacobian_cache,
                                 __sparsity_detection_alg, _sparse_like, ColoredMatrix
@@ -33,7 +33,7 @@ import ArrayInterface: matrix_colors, parameterless_type, undefmatrix, fast_scal
 import ConcreteStructs: @concrete
 import DiffEqBase: solve
 import FastClosures: @closure
-import ForwardDiff: ForwardDiff, pickchunksize
+import ForwardDiff: ForwardDiff, pickchunksize, Dual
 import Logging
 import RecursiveArrayTools: ArrayPartition, DiffEqArray
 import SciMLBase: AbstractDiffEqInterpolation, StandardBVProblem, __solve, _unwrap_val
@@ -58,11 +58,11 @@ include("sparse_jacobians.jl")
     f1 = (u, p, t) -> [u[2], 0]
 
     function bc1!(residual, u, p, t)
-        residual[1] = u[:, 1][1] - 5
-        residual[2] = u[:, end][1]
+        residual[1] = u(0.0)[1] - 5
+        residual[2] = u(5.0)[1]
     end
 
-    bc1 = (u, p, t) -> [u[:, 1][1] - 5, u[:, end][1]]
+    bc1 = (u, p, t) -> [u(0.0)[1] - 5, u(5.0)[1]]
 
     bc1_a! = (residual, ua, p) -> (residual[1] = ua[1] - 5)
     bc1_b! = (residual, ub, p) -> (residual[1] = ub[1])
@@ -103,14 +103,14 @@ include("sparse_jacobians.jl")
     f1_nlls = (u, p, t) -> [u[2], -u[1]]
 
     bc1_nlls! = (resid, sol, p, t) -> begin
-        solₜ₁ = sol[:, 1]
-        solₜ₂ = sol[:, end]
+        solₜ₁ = sol(0.0)
+        solₜ₂ = sol(100.0)
         resid[1] = solₜ₁[1]
         resid[2] = solₜ₂[1] - 1
         resid[3] = solₜ₂[2] + 1.729109
         return nothing
     end
-    bc1_nlls = (sol, p, t) -> [sol[:, 1][1], sol[:, end][1] - 1, sol[:, end][2] + 1.729109]
+    bc1_nlls = (sol, p, t) -> [sol(0.0)[1], sol(100.0)[1] - 1, sol(100.0)[2] + 1.729109]
 
     bc1_nlls_a! = (resid, ua, p) -> (resid[1] = ua[1])
     bc1_nlls_b! = (resid, ub, p) -> (resid[1] = ub[1] - 1;

lib/BoundaryValueDiffEqMIRK/src/interpolation.jl

@@ -21,6 +21,7 @@ end
 @inline function interpolation(tvals, id::MIRKInterpolation, idxs, deriv::D,
         p, continuity::Symbol = :left) where {D}
     (; t, u, cache) = id
+    (; mesh, mesh_dt) = cache
     tdir = sign(t[end] - t[1])
     idx = sortperm(tvals, rev = tdir < 0)
 
@@ -34,7 +35,7 @@ end
 
     for j in idx
         z = similar(cache.fᵢ₂_cache)
-        interpolant!(z, id.cache, tvals[j], id.cache.mesh, id.cache.mesh_dt, deriv)
+        interpolant!(z, id, cache, tvals[j], mesh, mesh_dt, deriv)
         vals[j] = idxs !== nothing ? z[idxs] : z
     end
     return DiffEqArray(vals, tvals)
@@ -43,41 +44,89 @@ end
 @inline function interpolation!(vals, tvals, id::MIRKInterpolation, idxs,
         deriv::D, p, continuity::Symbol = :left) where {D}
     (; t, cache) = id
+    (; mesh, mesh_dt) = cache
     tdir = sign(t[end] - t[1])
     idx = sortperm(tvals, rev = tdir < 0)
 
     for j in idx
-        z = similar(cache.fᵢ₂_cache)
-        interpolant!(z, id.cache, tvals[j], id.cache.mesh, id.cache.mesh_dt, deriv)
+        z = similar(id.u[1])
+        interpolant!(z, id, cache, tvals[j], mesh, mesh_dt, deriv)
         vals[j] = z
     end
 end
 
 @inline function interpolation(tval::Number, id::MIRKInterpolation, idxs,
         deriv::D, p, continuity::Symbol = :left) where {D}
-    z = similar(id.cache.fᵢ₂_cache)
-    interpolant!(z, id.cache, tval, id.cache.mesh, id.cache.mesh_dt, deriv)
+    z = similar(id.u[1])
+    interpolant!(z, id, id.cache, tval, id.cache.mesh, id.cache.mesh_dt, deriv)
     return idxs !== nothing ? z[idxs] : z
 end
 
 @inline function interpolant!(
-        z::AbstractArray, cache::MIRKCache, t, mesh, mesh_dt, T::Type{Val{0}})
+        z::AbstractArray, id, cache::MIRKCache, t, mesh, mesh_dt, T::Type{Val{0}})
     i = interval(mesh, t)
     dt = mesh_dt[i]
     τ = (t - mesh[i]) / dt
     w, w′ = interp_weights(τ, cache.alg)
-    sum_stages!(z, cache, w, i)
+    sum_stages!(z, id, cache, w, i)
 end
 
-@inline function interpolant!(
-        dz::AbstractArray, cache::MIRKCache, t, mesh, mesh_dt, T::Type{Val{1}})
+@inline function interpolant!(dz::AbstractArray, id::MIRKInterpolation,
+        cache::MIRKCache, t, mesh, mesh_dt, T::Type{Val{1}})
     i = interval(mesh, t)
     dt = mesh_dt[i]
     τ = (t - mesh[i]) / dt
     w, w′ = interp_weights(τ, cache.alg)
     z = similar(dz)
-    sum_stages!(z, dz, cache, w, w′, i)
+    sum_stages!(z, dz, id, cache, w, w′, i)
+end
+
+function sum_stages!(z::AbstractArray, id::MIRKInterpolation,
+        cache::MIRKCache, w, i::Int, dt = cache.mesh_dt[i])
+    (; stage, k_discrete, k_interp) = cache
+    (; s_star) = cache.ITU
+    z .= zero(z)
+    __maybe_matmul!(z, k_discrete[i].du[:, 1:stage], w[1:stage])
+    __maybe_matmul!(
+        z, k_interp.u[i][:, 1:(s_star - stage)], w[(stage + 1):s_star], true, true)
+    z .= z .* dt .+ id.u[i]
+
+    return z
+end
+
+@views function sum_stages!(z, z′, id::MIRKInterpolation, cache::MIRKCache,
+        w, w′, i::Int, dt = cache.mesh_dt[i])
+    (; stage, k_discrete, k_interp) = cache
+    (; s_star) = cache.ITU
+
+    z .= zero(z)
+    __maybe_matmul!(z, k_discrete[i].du[:, 1:stage], w[1:stage])
+    __maybe_matmul!(
+        z, k_interp.u[i][:, 1:(s_star - stage)], w[(stage + 1):s_star], true, true)
+    z′ .= zero(z′)
+    __maybe_matmul!(z′, k_discrete[i].du[:, 1:stage], w′[1:stage])
+    __maybe_matmul!(
+        z′, k_interp.u[i][:, 1:(s_star - stage)], w′[(stage + 1):s_star], true, true)
+    z .= z .* dt[1] .+ id.u[i]
+
+    return z, z′
 end
 
 @inline __build_interpolation(cache::MIRKCache, u::AbstractVector) = MIRKInterpolation(
     cache.mesh, u, cache)
+
+# Intermidiate solution for evaluating boundry conditions
+# basically simplified version of the interpolation for MIRK
+function (s::EvalSol{A})(tval::Number) where {A <: AbstractMIRK}
+    (; u, t, alg, k_discrete) = s
+    stage = alg_stage(alg)
+    z = similar(u[1])
+    i = interval(t, tval)
+    dt = t[i + 1] - t[i]
+    τ = (tval - t[i]) / dt
+    w, _ = interp_weights(τ, alg)
+    z .= zero(z)
+    __maybe_matmul!(z, k_discrete[i].du[:, 1:stage], w[1:stage])
+    z .= z .* dt .+ u[i]
+    return z
+end

lib/BoundaryValueDiffEqMIRK/src/mirk.jl

@@ -158,7 +158,7 @@ end
 
 function __perform_mirk_iteration(
         cache::MIRKCache, abstol, adaptive::Bool; nlsolve_kwargs = (;), kwargs...)
-    nlprob = __construct_nlproblem(cache, vec(cache.y₀))
+    nlprob = __construct_nlproblem(cache, vec(cache.y₀), copy(cache.y₀))
     nlsolve_alg = __concrete_nonlinearsolve_algorithm(nlprob, cache.alg.nlsolve)
     sol_nlprob = __solve(
         nlprob, nlsolve_alg; abstol, kwargs..., nlsolve_kwargs..., alias_u0 = true)
@@ -206,9 +206,12 @@ function __perform_mirk_iteration(
 end
 
 # Constructing the Nonlinear Problem
-function __construct_nlproblem(cache::MIRKCache{iip}, y::AbstractVector) where {iip}
+function __construct_nlproblem(
+        cache::MIRKCache{iip}, y::AbstractVector, y₀::VectorOfArray) where {iip}
     pt = cache.problem_type
 
+    eval_sol = EvalSol(y₀.u, cache.mesh, cache.alg, cache.k_discrete)
+
     loss_bc = if iip
         @closure (du, u, p) -> __mirk_loss_bc!(
             du, u, p, pt, cache.bc, cache.y, cache.mesh, cache)
@@ -226,66 +229,72 @@ function __construct_nlproblem(cache::MIRKCache{iip}, y::AbstractVector) where {
 
     loss = if iip
         @closure (du, u, p) -> __mirk_loss!(
-            du, u, p, cache.y, pt, cache.bc, cache.residual, cache.mesh, cache)
+            du, u, p, cache.y, pt, cache.bc, cache.residual, cache.mesh, cache, eval_sol)
     else
-        @closure (u, p) -> __mirk_loss(u, p, cache.y, pt, cache.bc, cache.mesh, cache)
+        @closure (u, p) -> __mirk_loss(
+            u, p, cache.y, pt, cache.bc, cache.mesh, cache, eval_sol)
     end
 
     return __construct_nlproblem(cache, y, loss_bc, loss_collocation, loss, pt)
 end
 
-@views function __mirk_loss!(
-        resid, u, p, y, pt::StandardBVProblem, bc!::BC, residual, mesh, cache) where {BC}
+@views function __mirk_loss!(resid, u, p, y, pt::StandardBVProblem, bc!::BC,
+        residual, mesh, cache, EvalSol) where {BC}
     y_ = recursive_unflatten!(y, u)
     resids = [get_tmp(r, u) for r in residual]
-    soly_ = VectorOfArray(y_)
-    eval_bc_residual!(resids[1], pt, bc!, soly_, p, mesh)
     Φ!(resids[2:end], cache, y_, u, p)
+    EvalSol.u[1:end] .= nodual_value(y_)
+    EvalSol.k_discrete[1:end] .= cache.k_discrete
+    eval_bc_residual!(resids[1], pt, bc!, EvalSol, p, mesh)
     recursive_flatten!(resid, resids)
     return nothing
 end
 
 @views function __mirk_loss!(resid, u, p, y, pt::TwoPointBVProblem, bc!::Tuple{BC1, BC2},
-        residual, mesh, cache) where {BC1, BC2}
+        residual, mesh, cache, EvalSol) where {BC1, BC2}
     y_ = recursive_unflatten!(y, u)
-    soly_ = VectorOfArray(y_)
     resids = [get_tmp(r, u) for r in residual]
+    Φ!(resids[2:end], cache, y_, u, p)
+    EvalSol.u[1:end] .= nodual_value(y_)
+    EvalSol.k_discrete[1:end] .= cache.k_discrete
     resida = resids[1][1:prod(cache.resid_size[1])]
     residb = resids[1][(prod(cache.resid_size[1]) + 1):end]
-    eval_bc_residual!((resida, residb), pt, bc!, soly_, p, mesh)
-    Φ!(resids[2:end], cache, y_, u, p)
+    eval_bc_residual!((resida, residb), pt, bc!, EvalSol, p, mesh)
     recursive_flatten_twopoint!(resid, resids, cache.resid_size)
     return nothing
 end
 
-@views function __mirk_loss(u, p, y, pt::StandardBVProblem, bc::BC, mesh, cache) where {BC}
+@views function __mirk_loss(
+        u, p, y, pt::StandardBVProblem, bc::BC, mesh, cache, EvalSol) where {BC}
     y_ = recursive_unflatten!(y, u)
-    soly_ = VectorOfArray(y_)
-    resid_bc = eval_bc_residual(pt, bc, soly_, p, mesh)
     resid_co = Φ(cache, y_, u, p)
+    EvalSol.u[1:end] .= nodual_value(y_)
+    EvalSol.k_discrete[1:end] .= cache.k_discrete
+    resid_bc = eval_bc_residual(pt, bc, EvalSol, p, mesh)
     return vcat(resid_bc, mapreduce(vec, vcat, resid_co))
 end
 
-@views function __mirk_loss(
-        u, p, y, pt::TwoPointBVProblem, bc::Tuple{BC1, BC2}, mesh, cache) where {BC1, BC2}
+@views function __mirk_loss(u, p, y, pt::TwoPointBVProblem, bc::Tuple{BC1, BC2},
+        mesh, cache, EvalSol) where {BC1, BC2}
     y_ = recursive_unflatten!(y, u)
-    soly_ = VectorOfArray(y_)
-    resid_bca, resid_bcb = eval_bc_residual(pt, bc, soly_, p, mesh)
     resid_co = Φ(cache, y_, u, p)
+    EvalSol.u[1:end] .= nodual_value(y_)
+    EvalSol.k_discrete[1:end] .= cache.k_discrete
+    resid_bca, resid_bcb = eval_bc_residual(pt, bc, EvalSol, p, mesh)
     return vcat(resid_bca, mapreduce(vec, vcat, resid_co), resid_bcb)
 end
 
 @views function __mirk_loss_bc!(
         resid, u, p, pt, bc!::BC, y, mesh, cache::MIRKCache) where {BC}
     y_ = recursive_unflatten!(y, u)
-    soly_ = VectorOfArray(y_)
+    soly_ = EvalSol(y_, mesh, cache.alg, cache.k_discrete)
     eval_bc_residual!(resid, pt, bc!, soly_, p, mesh)
     return nothing
 end
 
 @views function __mirk_loss_bc(u, p, pt, bc!::BC, y, mesh, cache::MIRKCache) where {BC}
     y_ = recursive_unflatten!(y, u)
-    soly_ = VectorOfArray(y_)
+    soly_ = EvalSol(y_, mesh, cache.alg, cache.k_discrete)
     return eval_bc_residual(pt, bc!, soly_, p, mesh)
 end
 

lib/BoundaryValueDiffEqMIRK/test/ensemble_tests.jl

@@ -9,8 +9,8 @@
     end
 
     function bc!(residual, u, p, t)
-        residual[1] = u[:, 1][1] - 1.0
-        residual[2] = u[:, end][1]
+        residual[1] = u(0.0)[1] - 1.0
+        residual[2] = u(1.0)[1]
     end
 
     prob_func(prob, i, repeat) = remake(prob, p = [rand()])