From aeef353bc04573ea493749c663aab0e15a169c0d Mon Sep 17 00:00:00 2001
From: "Kaustubh R. Mote" <kaustubh.mote@gmail.com>
Date: Wed, 22 Jan 2025 15:49:24 +0530
Subject: [PATCH] added testing that checks for similarity with data read n via
nmrpipe
---
tests/test_jeol.py | 109 +++++++++++++++++++++++++++++++++++++++++----
1 file changed, 101 insertions(+), 8 deletions(-)
diff --git a/tests/test_jeol.py b/tests/test_jeol.py
index 35c343db..c50d9316 100644
--- a/tests/test_jeol.py
+++ b/tests/test_jeol.py
@@ -1,17 +1,110 @@
-""" Tests for the fileio.jeol submodule """
+"""Tests for the fileio.jeol submodule"""
-
-import tempfile
import os
-import shutil
-from pathlib import Path
import numpy as np
-from numpy.testing import assert_array_equal
import nmrglue as ng
from setup import DATA_DIR
+JEOLDATA = os.path.join(DATA_DIR, "jeol")
+
+
+def test_1d_real():
+ """data with a real dimension"""
+
+ pass
+
+
+def test_1d_complex_1():
+ """data with a complex dimension"""
+
+ basename = "cyclosporine_Carbon-1-1"
+ jdic, jdata = ng.jeol.read(os.path.join(JEOLDATA, f"{basename}.jdf"))
+ pdic, pdata = ng.pipe.read(os.path.join(JEOLDATA, f"{basename}.fid"))
+ assert np.allclose(jdata, pdata, rtol=1e-7)
+
+
+def test_1d_complex_2():
+ """data with a complex dimension"""
+
+ basename = "cyclosporine_Proton-1-1"
+ jdic, jdata = ng.jeol.read(f"{JEOLDATA}/{basename}.jdf")
+ pdic, pdata = ng.pipe.read(f"{JEOLDATA}/{basename}.fid")
+ assert np.allclose(jdata, pdata, rtol=1e-7)
+
+
+def test_1d_complex_3():
+ """data with a complex dimension"""
+
+ basename = "2mM sucrose_WATERGATE-3-1"
+ jdic, jdata = ng.jeol.read(f"{JEOLDATA}/{basename}.jdf")
+ pdic, pdata = ng.pipe.read(f"{JEOLDATA}/{basename}.fid")
+ assert np.allclose(jdata, pdata, rtol=1e-7)
+
+
+def test_1d_complex_4():
+ """data with a complex dimension"""
+
+ basename = "2-ethyl-1-indanone 1_PROTON-21-1"
+ jdic, jdata = ng.jeol.read(f"{JEOLDATA}/{basename}.jdf")
+ pdic, pdata = ng.pipe.read(f"{JEOLDATA}/{basename}.fid")
+ assert np.allclose(jdata, pdata, rtol=1e-7)
+
+
+def test_2d_rr():
+ """data with two real dimensions"""
+
+ pass
+
+
+def test_2d_cc_1():
+ """data with two complex dimensions"""
+
+ basename = "cyclosporine_tocsy-1-1"
+ jdic, jdata = ng.jeol.read(f"{JEOLDATA}/{basename}.jdf")
+ pdic, pdata = ng.pipe.read(f"{JEOLDATA}/{basename}.fid")
+ assert np.allclose(jdata, pdata, rtol=1e-7)
+
+
+def test_2d_cc_2():
+ """data with two complex dimensions"""
+
+ basename = "cyclosporine_HSQC-1-1"
+ jdic, jdata = ng.jeol.read(f"{JEOLDATA}/{basename}.jdf")
+ pdic, pdata = ng.pipe.read(f"{JEOLDATA}/{basename}.fid")
+ assert np.allclose(jdata, pdata, rtol=1e-7)
+
+
+def test_2d_cc_nus():
+ """NUS data with two complex dimensions"""
+
+ basename = "2-ethyl-1-indanone 1_HSQC_NUS-3-1"
+ jdic, jdata = ng.jeol.read(f"{JEOLDATA}/{basename}.jdf")
+ pdic, pdata = ng.pipe.read(f"{JEOLDATA}/{basename}.fid")
+ assert np.allclose(jdata, pdata, rtol=1e-7)
+
+
+def test_2d_rc_nus():
+ """NUS data with two real_complex dimensions"""
+ basename = "2-ethyl-1-indanone 1_HMBC_NUS-2-1"
+ jdic, jdata = ng.jeol.read(f"{JEOLDATA}/{basename}.jdf")
+ pdic, pdata = ng.pipe.read(f"{JEOLDATA}/{basename}.fid")
+ assert np.allclose(jdata, pdata, rtol=1e-7)
+
+
+def test_2d_rc():
+ """data with two real_complex dimensions"""
+
+ basename = "cyclosporine_dqf_cosy_pfg-1-1"
+ jdic, jdata = ng.jeol.read(f"{JEOLDATA}/{basename}.jdf")
+ pdic, pdata = ng.pipe.read(f"{JEOLDATA}/{basename}.fid")
+ assert np.allclose(jdata, pdata, rtol=1e-7)
+
+def test_2d_cr():
+ """data with one complex dimension and one real dimension (example: 1d optimization)"""
-def test_parse():
- pass
\ No newline at end of file
+ basename = "jeol-2d_1"
+ jdic, jdata = ng.jeol.read(f"{JEOLDATA}/{basename}.jdf")
+ pdic, pdata = ng.pipe.read(f"{JEOLDATA}/{basename}.fid")
+ assert np.allclose(jdata, pdata, rtol=1e-7)
\ No newline at end of file