From de4a5ef19b7d129a60439213d18ead56c5ab17ba Mon Sep 17 00:00:00 2001
From: ACEsuit <christohortner@gmail.com>
Date: Sun, 26 May 2024 14:48:24 -0700
Subject: [PATCH] easy access to objective

---
 src/dof_management.jl | 14 ++++++++++++++
 src/optim.jl          |  3 +--
 2 files changed, 15 insertions(+), 2 deletions(-)

diff --git a/src/dof_management.jl b/src/dof_management.jl
index 576c242..13917fc 100644
--- a/src/dof_management.jl
+++ b/src/dof_management.jl
@@ -205,6 +205,20 @@ end
 using AtomsCalculators: potential_energy, energy_forces_virial, 
             forces, virial 
 
+# untested
+function get_obj_fg(sys, calc, dofmgr) 
+   f = x -> energy_dofs(sys, calc, dofmgr, x)
+   g = x -> gradient_dofs(sys, calc, dofmgr, x)
+   return f, g 
+end 
+
+# used in the optim interface 
+function get_obj_fg!(sys, calc, dofmgr) 
+   f = x -> energy_dofs(sys, calc, dofmgr, x)
+   g = (g, x) -> copyto!(g, gradient_dofs(sys, calc, dofmgr, x))
+   return f, g 
+end 
+
 function energy_dofs(sys, calc, dofmgr, x)
    set_dofs!(sys, dofmgr, x)
    return ustrip(potential_energy(sys, calc))
diff --git a/src/optim.jl b/src/optim.jl
index 6ddab14..001810b 100644
--- a/src/optim.jl
+++ b/src/optim.jl
@@ -68,8 +68,7 @@ function minimise(sys, calc;
    # create an objective function
    dofmgr = DofManager(sys1; variablecell = variablecell)
    x0 = get_dofs(sys, dofmgr)
-   obj_f = x -> energy_dofs(sys, calc, dofmgr, x)
-   obj_g! = (g, x) -> copyto!(g, gradient_dofs(sys, calc, dofmgr, x))
+   obj_f, obj_g! = get_obj_fg!(sys, calc, dofmgr)
 
    @assert precond ∈ [nothing, I]
    precond = I