Tests

Did asked changes in changelog and core and added more test

Author: Pradyumn-cloud

CHANGELOG

@@ -13,18 +13,8 @@ The rules for this file:
   * accompany each entry with github issue/PR number (Issue #xyz)
 
 ------------------------------------------------------------------------------
-12/12/2025 Pradyumn-cloud
-  * 1.1.0
-
-  Changes
-
-  * Added MRC file writing support (Issue #108)
-  * Implemented MRC.write() method with proper coordinate transformations
-  * Added Grid.export() integration for MRC format
-  * Preserved header information (mapc/mapr/maps, nstart, cell dimensions)
-  * Added comprehensive tests
 
-??/??/???? IAlibay, ollyfutur, conradolandia, orbeckst
+??/??/???? IAlibay, ollyfutur, conradolandia, orbeckst, Pradyumn-cloud
   * 1.1.0
 
   Changes
@@ -39,6 +29,7 @@ The rules for this file:
   * `Grid` now accepts binary operations with any operand that can be 
     broadcasted to the grid's shape according to `numpy` broadcasting rules
     (PR #142)
+  * Added MRC file writing support (Issue #108)
 
   Fixes
 

gridData/core.py

@@ -699,7 +699,7 @@ def _export_mrc(self, filename, **kwargs):
           information (including axis ordering) is preserved
         * For new grids, standard ordering (mapc=1, mapr=2, maps=3) is used
         
-        .. versionadded:: 0.8.0
+        .. versionadded:: 1.1.0
         """
         # Create MRC object and populate with Grid data
         mrc_file = mrc.MRC()

gridData/tests/test_mrc.py

@@ -256,3 +256,47 @@ def test_grid_export_mrc_preserves_header(self, tmpdir):
         assert g_read._mrc_header.mapc == orig_mapc
         assert g_read._mrc_header.mapr == orig_mapr
         assert g_read._mrc_header.maps == orig_maps
+
+    def test_mrc_write_4x4x4_with_header(self, tmpdir):
+        """Test writing 4x4x4 MRC file with custom header values."""
+        
+        # Create 4x4x4 data
+        data = np.arange(64, dtype=np.float32).reshape((4, 4, 4))
+        outfile = str(tmpdir / "test_with_header.mrc")
+        
+        # Create and write MRC
+        m = mrc.MRC()
+        m.array = data
+        m.delta = np.diag([1.5, 2.0, 2.5])
+        m.origin = np.array([10.0, 20.0, 30.0])
+        m.rank = 3
+        m.write(outfile)
+        
+        # Read back and verify
+        m_read = mrc.MRC(outfile)
+        assert_allclose(m_read.array, data)
+        assert_allclose(np.diag(m_read.delta), [1.5, 2.0, 2.5])
+        assert_allclose(m_read.origin, [10.0, 20.0, 30.0], rtol=1e-4, atol=1.0)
+
+
+    def test_mrc_write_4x4x4_without_header(self, tmpdir):
+        """Test writing 4x4x4 MRC file with default header."""
+        
+        # Create 4x4x4 random data
+        np.random.seed(42)
+        data = np.random.rand(4, 4, 4).astype(np.float32)
+        outfile = str(tmpdir / "test_without_header.mrc")
+        
+        # Create and write MRC
+        m = mrc.MRC()
+        m.array = data
+        m.delta = np.diag([1.0, 1.0, 1.0])
+        m.origin = np.array([0.0, 0.0, 0.0])
+        m.rank = 3
+        m.write(outfile)
+        
+        # Read back and verify
+        m_read = mrc.MRC(outfile)
+        assert_allclose(m_read.array, data)
+        assert_allclose(np.diag(m_read.delta), [1.0, 1.0, 1.0])
+        assert_allclose(m_read.origin, [0.0, 0.0, 0.0], rtol=1e-4, atol=1.0)