From cdf9e3104f27efc5cca7b552c2be1f9d5ecea25b Mon Sep 17 00:00:00 2001
From: nssc_kuen <jakkuen@gmail.com>
Date: Sun, 10 Apr 2022 12:12:50 +0200
Subject: [PATCH] Todos

---
 Exercise_02/state.py | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/Exercise_02/state.py b/Exercise_02/state.py
index fbd1df3..6242dc5 100644
--- a/Exercise_02/state.py
+++ b/Exercise_02/state.py
@@ -19,7 +19,8 @@ class State:
     return energy(self.positions())
 
   def minimize(self) -> None:
-    res = minimize(energy, self.positions(), method='L-BFGS-B', bounds=Bounds(0,self.size), jac='3-point')
+    # report with jax gradient
+    res = minimize(energy, self.positions(), method='CG', jac='3-point')
     min = res.x
     min = np.matrix(min)
     min.shape = (self.count,3)
@@ -75,6 +76,7 @@ def distances(P):
   XYZ = abs(XYZ)
   
   # nearest image convention
+  # replace with modulo
   XYZ = XYZ.at[XYZ > 0.5].add(-0.5)
   XYZ = XYZ**2