From 9e9c865cf9c6fd212fd7cefd9b311a5b21249f99 Mon Sep 17 00:00:00 2001
From: Sebastian Kloth <sebastian.kloth@pkm.tu-darmstadt.de>
Date: Wed, 10 Jan 2024 12:41:18 +0100
Subject: [PATCH] Adjusted tests

---
 test/test_free_energy_landscape.py | 68 +++++++++++++++---------------
 test/test_utils.py                 | 13 ------
 2 files changed, 34 insertions(+), 47 deletions(-)

diff --git a/test/test_free_energy_landscape.py b/test/test_free_energy_landscape.py
index 44b131f..9835b23 100644
--- a/test/test_free_energy_landscape.py
+++ b/test/test_free_energy_landscape.py
@@ -4,7 +4,7 @@ import pytest
 import numpy as np
 
 import mdevaluate
-from mdevaluate import free_energy_landscape as fel
+import mdevaluate.extra.free_energy_landscape as fel
 
 
 @pytest.fixture
@@ -15,40 +15,40 @@ def trajectory(request):
 def test_get_fel(trajectory):
     test_array = np.array(
         [
-            0.0,
-            12.87438176,
-            4.95868203,
-            11.02055197,
-            5.44195534,
-            6.73933442,
-            3.30971789,
-            6.10424055,
-            8.56153733,
-            5.45777331,
-            5.64545817,
-            8.42100423,
-            6.28132121,
-            7.4777172,
-            11.64839354,
-            4.52566354,
-            40.84730838,
-            93.86241602,
-            140.3039937,
-            173.55970021,
+            174.46253634,
+            174.60905476,
+            178.57658092,
+            182.43001192,
+            180.57916378,
+            176.49886217,
+            178.96018547,
+            181.13561782,
+            178.31026314,
+            176.08903996,
+            180.71215345,
+            181.59703135,
+            180.34329368,
+            187.02474488,
+            197.99167477,
+            214.05788031,
+            245.58571282,
+            287.52457507,
+            331.53492965,
         ]
     )
 
-    oxygens_water = trajectory.subset(atom_name="OW", residue_name="SOL")
-    r, energy_differences = fel.get_fel(
-        oxygens_water,
-        os.path.join(os.path.dirname(__file__), "data/pore"),
-        "cylindrical",
-        225,
-        edge=0.05,
-        radiusmin=0.05,
-        radiusmax=2.05,
-        z=[-np.inf, np.inf],
-        overwrite=True,
-    )
+    OW = trajectory.subset(atom_name="OW")
 
-    assert (np.round(energy_differences) == np.round(test_array)).all()
+    box = np.diag(trajectory[0].box)
+    box_voxels = (box // [0.05, 0.05, 0.05] + [1, 1, 1]) * [0.05, 0.05, 0.05]
+    occupation_matrix = fel.occupation_matrix(OW, skip=0, segments=1000)
+    maxima_matrix = fel.find_maxima(occupation_matrix, box=box_voxels, edge_length=0.05)
+    maxima_matrix = fel.add_distances(maxima_matrix, "cylindrical", box / 2)
+    r_bins = np.arange(0, 2, 0.02)
+    distance_bins = np.arange(0.05, 2.05, 0.1)
+    energy_df = fel.distance_resolved_energies(
+        maxima_matrix, distance_bins, r_bins, box, 225
+    )
+    result = fel.find_energy_maxima(energy_df, r_min=0.05, r_max=0.15)
+
+    assert (np.round(np.array(result["energy"])) == np.round(test_array)).all()
diff --git a/test/test_utils.py b/test/test_utils.py
index 211e141..9223f9e 100644
--- a/test/test_utils.py
+++ b/test/test_utils.py
@@ -31,16 +31,3 @@ def test_filon_fourier_transformation(logdata):
         xdata, xdata, frequencies=freqs, derivative='linear', imag=False
         )
     assert np.isclose(filon_imag.real, filon_real).all()
-
-
-def test_histogram():
-    data = np.random.rand(100)
-    bins = np.linspace(0, 1)
-    np_hist = np.histogram(data, bins=bins)[0]
-    ut_hist = utils.histogram(data, bins=bins)[0]
-    assert (np_hist == ut_hist).all()
-
-    bins = np.linspace(0.3, 1.5)
-    np_hist = np.histogram(data, bins=bins)[0]
-    ut_hist = utils.histogram(data, bins=bins)[0]
-    assert (np_hist == ut_hist).all()