Merge pull request #180 from prjemian/2021.1.0rc1

prep for release 2021.1.0

CHANGES.rst

@@ -13,7 +13,13 @@ Change History
 Production
 **********
 
-:2021.1.0: expected *2019.08*, handle #UXML control lines
+:2021.1.0: *2019.07.15*, new features
+
+    **NEW**
+
+    * support for ``#UXML`` metadata
+    * support for ``hklscan`` scans
+    * improved support for ``mesh`` and ``hklmesh`` scans
 
     * `#159 <https://github.com/prjemian/spec2nexus/issues/159>`_
        handle #UXML metadata control lines

src/spec2nexus/writer.py

@@ -166,17 +166,16 @@ def save_data(self, nxdata, scan):
             signal, axes = self.mesh(nxdata, scan)
         elif scan_type in ('hscan', 'kscan', 'lscan', 'hklscan'):
             # hklscan  1.00133 1.00133  1.00133 1.00133  2.85 3.05  200 -400000
-            # FIXME:
-            # h_0, h_N, k_0, k_N, l_0, l_N = scan.scanCmd.split()[1:7]
-            # TODO: why bother defining axes here?  Not used.  issue #155
-            # if h_0 != h_N: 
-            #     axes = ['H',]
-            # elif k_0 != k_N: 
-            #     axes = ['K',]
-            # elif l_0 != l_N: 
-            #     axes = ['L',]
-            # FIXME: signal, axes = self.oneD(nxdata, scan)
-            raise NotImplementedError("hklscan save_data() not yet implemented")
+            signal = self.oneD(nxdata, scan)[0]
+            axes = []
+            h_0, h_N, k_0, k_N, l_0, l_N = scan.scanCmd.split()[1:7]
+            if h_0 != h_N:
+                axes.append('H')
+            if k_0 != k_N:
+                axes.append('K')
+            if l_0 != l_N:
+                axes.append('L')
+            axes = ":".join(axes)
         else:
             signal, axes = self.oneD(nxdata, scan)
 

tests/test_writer.py

@@ -125,19 +125,62 @@ def test_save_data_hklmesh(self):
             self.assertEqual(axes[0], b"H")
             self.assertEqual(axes[1], b"K")
 
-    def test_save_data_hklscan(self):
-        #S 104 hklscan -0.0500048 -0.0500048 0.05 0.2 12.0002 12.0002 30 2
-        fname = os.path.join(_path, "spec2nexus", 'data', '33id_spec.dat')
+    def test_save_data_hscan(self):
+        # hklscan moving H
+        test_file = 'lmn40.spe'
+        scan_number = 74
+
+        fname = os.path.join(_path, "spec2nexus", 'data', test_file)
         hname = "test.h5"
         spec_data = spec.SpecDataFile(fname)
         out = writer.Writer(spec_data)
+        out.save(hname, [scan_number])
+
+        with h5py.File(hname, "r") as hp:
+            root = hp["/"]
+            nxdata = root["/S%d/data" % scan_number]
+            signal = nxdata.attrs["signal"]
+            axes = nxdata.attrs["axes"]
+            self.assertEqual(signal, "NaI")
+            self.assertEqual(axes, "H")
+
+    def test_save_data_kscan(self):
+        # hklscan moving K
+        test_file = '33id_spec.dat'
+        scan_number = 104
+
+        fname = os.path.join(_path, "spec2nexus", 'data', test_file)
+        hname = "test.h5"
+        spec_data = spec.SpecDataFile(fname)
+        out = writer.Writer(spec_data)
+        out.save(hname, [scan_number])
+
+        with h5py.File(hname, "r") as hp:
+            root = hp["/"]
+            nxdata = root["/S%d/data" % scan_number]
+            signal = nxdata.attrs["signal"]
+            axes = nxdata.attrs["axes"]
+            self.assertEqual(signal, "I0")
+            self.assertEqual(axes, "K")
 
-        with self.assertRaises(NotImplementedError) as context:
-            out.save(hname, [104])
-        received = str(context.exception)
-        expected = "hklscan save_data() not yet implemented"
-        self.assertTrue(received.startswith(expected))
-        # FIXME:
+    def test_save_data_lscan(self):
+        # hklscan moving L
+        test_file = '33bm_spec.dat'
+        scan_number = 14
+
+        fname = os.path.join(_path, "spec2nexus", 'data', test_file)
+        hname = "test.h5"
+        spec_data = spec.SpecDataFile(fname)
+        out = writer.Writer(spec_data)
+        out.save(hname, [scan_number])
+
+        with h5py.File(hname, "r") as hp:
+            root = hp["/"]
+            nxdata = root["/S%d/data" % scan_number]
+            signal = nxdata.attrs["signal"]
+            axes = nxdata.attrs["axes"]
+            self.assertEqual(signal, "signal")
+            self.assertEqual(axes, "L")
 
 
 def suite(*args, **kw):