Plot test (#61)

mdagent/tools/base_tools/analysis_tools/plot_tools.py

@@ -24,44 +24,40 @@ def plot_data(data, headers, matched_headers):
     # Get the first matched header
     if matched_headers:
         time_or_step = matched_headers[0][1]
+        xlab = "step" if "step" in time_or_step.lower() else "time"
     else:
         print("No 'step' or 'time' headers found.")
         return
 
     failed_headers = []
-
     created_plots = []
-    # For each header (except the time/step one), plot time/step vs that header
-    header_count = 0
     for header in headers:
         if header != time_or_step:
-            header_count += 1
             try:
-                # Extract the data for the x and y axes
                 x = [float(row[time_or_step]) for row in data]
                 y = [float(row[header]) for row in data]
 
-                if "step" in time_or_step.lower():
-                    xlab = "step"
-                if "(" in header:
-                    header_lab = (header.split("(")[0]).strip()
-                # Generate the plot
+                header_lab = (
+                    header.split("(")[0].strip() if "(" in header else header
+                ).lower()
+                plot_name = f"{xlab}_vs_{header_lab}.png"
+
+                # Generate and save the plot
                 plt.figure()
                 plt.plot(x, y)
                 plt.xlabel(xlab)
                 plt.ylabel(header)
                 plt.title(f"{xlab} vs {header_lab}")
-
-                # Save the figure
-                plt.savefig(f"{xlab}_vs_{header_lab}.png")
+                plt.savefig(plot_name)
                 plt.close()
-                created_plots.append(f"{xlab}_vs_{header_lab}.png")
-            except ValueError:  # If data cannot be converted to float
+
+                created_plots.append(plot_name)
+            except ValueError:
                 failed_headers.append(header)
 
-    # If all plots failed, raise an exception
-    if len(failed_headers) == len(headers) - header_count:
+    if len(failed_headers) == len(headers) - 1:  # -1 to account for time_or_step header
         raise Exception("All plots failed due to non-numeric data.")
+
     return ", ".join(created_plots)
 
 

tests/test_fxns.py

@@ -1,6 +1,6 @@
 import os
 import warnings
-from unittest.mock import mock_open, patch
+from unittest.mock import MagicMock, mock_open, patch
 
 import pytest
 
@@ -10,6 +10,7 @@
     VisFunctions,
     get_pdb,
 )
+from mdagent.tools.base_tools.analysis_tools.plot_tools import plot_data, process_csv
 from mdagent.utils import PathRegistry
 
 warnings.filterwarnings("ignore", category=DeprecationWarning, module="pkg_resources")
@@ -60,6 +61,59 @@ def get_registry():
     return PathRegistry()
 
 
+def test_process_csv():
+    mock_csv_content = "Time,Value1,Value2\n1,10,20\n2,15,25"
+    mock_reader = MagicMock()
+    mock_reader.fieldnames = ["Time", "Value1", "Value2"]
+    mock_reader.__iter__.return_value = iter(
+        [
+            {"Time": "1", "Value1": "10", "Value2": "20"},
+            {"Time": "2", "Value1": "15", "Value2": "25"},
+        ]
+    )
+
+    with patch("builtins.open", mock_open(read_data=mock_csv_content)):
+        with patch("csv.DictReader", return_value=mock_reader):
+            data, headers, matched_headers = process_csv("mock_file.csv")
+
+    assert headers == ["Time", "Value1", "Value2"]
+    assert len(matched_headers) == 1
+    assert matched_headers[0][1] == "Time"
+    assert len(data) == 2
+    assert data[0]["Time"] == "1" and data[0]["Value1"] == "10"
+
+
+def test_plot_data():
+    # Test successful plot generation
+    data_success = [
+        {"Time": "1", "Value1": "10", "Value2": "20"},
+        {"Time": "2", "Value1": "15", "Value2": "25"},
+    ]
+    headers = ["Time", "Value1", "Value2"]
+    matched_headers = [(0, "Time")]
+
+    with patch("matplotlib.pyplot.figure"), patch("matplotlib.pyplot.plot"), patch(
+        "matplotlib.pyplot.xlabel"
+    ), patch("matplotlib.pyplot.ylabel"), patch("matplotlib.pyplot.title"), patch(
+        "matplotlib.pyplot.savefig"
+    ), patch(
+        "matplotlib.pyplot.close"
+    ):
+        created_plots = plot_data(data_success, headers, matched_headers)
+        assert "time_vs_value1.png" in created_plots
+        assert "time_vs_value2.png" in created_plots
+
+    # Test failure due to non-numeric data
+    data_failure = [
+        {"Time": "1", "Value1": "A", "Value2": "B"},
+        {"Time": "2", "Value1": "C", "Value2": "D"},
+    ]
+
+    with pytest.raises(Exception) as excinfo:
+        plot_data(data_failure, headers, matched_headers)
+        assert "All plots failed due to non-numeric data." in str(excinfo.value)
+
+
 @pytest.mark.skip(reason="molrender is not pip installable")
 def test_run_molrender(path_to_cif, vis_fxns):
     result = vis_fxns.run_molrender(path_to_cif)