test almost all header elements for MRC/CCP4

MDAnalysis · Feb 19, 2022 · 6b326b9 · 6b326b9
1 parent 74057cb
commit 6b326b9
Showing 1 changed file with 33 additions and 33 deletions.
diff --git a/gridData/tests/test_mrc.py b/gridData/tests/test_mrc.py
@@ -41,48 +41,48 @@ def ccp4data():
     return mrc.MRC(datafiles.CCP4_1JZV)
 
 @pytest.mark.parametrize('name,value', [
-    # nc, nr, ns appear to be nx, ny, nz
-    #('nc', 96),
-    #('nr', 76),
-    #('ns', 70),
-    ('mode', 2),
-    #('ncstart', -4),
-    #('nrstart', -23),
-    #('nsstart', 102),
-    # not sure why the following values are different in CCP4.CCP4 and mrc.MRC
-    ##('nx', 84),
-    ##('ny', 84),
-    ##('nz', 160),
+    # nx, ny, nz are named nc, nr, ns in the CCP4 module
     ('nx', 96),
     ('ny', 76),
     ('nz', 70),
-    #('xlen', 45.79999923706055),
-    #('ylen', 45.79999923706055),
-    #('zlen', 89.6500015258789),
-    #('alpha', 90.0),
-    #('beta', 90.0),
-    #('gamma', 90.0),
+    ('mode', 2),
+    ('nxstart', -4),
+    ('nystart', -23),
+    ('nzstart', 102),
+    ('mx', 84),
+    ('my', 84),
+    ('mz', 160),
+    ('cella', np.rec.array((45.8, 45.8, 89.65),
+                        dtype=[('x', '<f4'), ('y', '<f4'), ('z', '<f4')])),
+    ('cellb', np.rec.array((90., 90., 90.),
+                           dtype=[('alpha', '<f4'), ('beta', '<f4'), ('gamma', '<f4')])),
     ('mapc', 2),
     ('mapr', 1),
     ('maps', 3),
-    #('amin', -0.9930942058563232),
-    #('amax', 9.050403594970703),
-    #('amean', -0.0005801090155728161),
+    ('dmin', -0.9930942058563232),
+    ('dmax', 9.050403594970703),
+    ('dmean', -0.0005801090155728161),
     ('ispg', 92),
     ('nsymbt', 640),
-    #('lskflg', 0),
-    #('bsaflag', '@'),
-    #('skwmat', None),
-    #('skwtrn', None),
-    #('endianness', 'little'),
-    #('arms', 0.4034915268421173),
+    ('nversion', 0),
+    ('origin', np.rec.array((0., 0., 0.),
+                            dtype=[('x', '<f4'), ('y', '<f4'), ('z', '<f4')])),
+    ('map', b'MAP '),
+    ('machst', np.array([68, 65,  0,  0], dtype=np.uint8)),
+    ('rms', 0.40349153),
     ('nlabl', 1),
-    # label exists but contains more byte strings
-    #('label', ' Map from fft                                                                   '),
-    ('cella', np.rec.array((45.8, 45.8, 89.65),
-                        dtype=[('x', '<f4'), ('y', '<f4'), ('z', '<f4')])),
-    ('cellb', np.rec.array((90., 90., 90.),
-                           dtype=[('alpha', '<f4'), ('beta', '<f4'), ('gamma', '<f4')])),
+    ('label', np.array([
+        b' Map from fft                                                                   ',
+        b'                                                                                ',
+        b'                                                                                ',
+        b'                                                                                ',
+        b'                                                                                ',
+        b'                                                                                ',
+        b'                                                                                ',
+        b'                                                                                ',
+        b'                                                                                ',
+        b'                                                                                '],
+                    dtype='|S80'))
 ])
 def test_ccp4_read_header(ccp4data, name, value):
     if type(value) is float: