Changeset 71 for trunk/testinp

Timestamp:

May 28, 2010 6:15:43 PM (14 years ago)

Author:

toby

Message:

Update orthogonalization routine w/unit-tests

File:

• trunk/testinp/gencelltests.py (modified) (2 diffs)

trunk/testinp/gencelltests.py

@@ -6 +6 @@
 
 fp = sys.stdout
-fp.write("# output from uctbx computed on platform %s on %s\n" %
+fp.write("# output from uctbx (cctbx) computed on platform %s on %s\n" %
          (sys.platform, datetime.date.today()) )
-fp.write("import numpy as np\n")
+fp.write("#import numpy as np\n")
 fp.write("array = np.array\n\n")
 fp.write("CellTestData = [\n")
@@ -40 +40 @@
 fp.write("]\n")
 
+fp.write("CoordTestData = [\n")
+for cell in [
+    (4,4,4,90,90,90),
+    (4.1,5.2,6.3,100,80,130),
+    (3.5,3.5,6,90,90,120),
+    ]:
+    fp.write("# cell, ((frac, ortho),...)\n")
+    fp.write("  ((%s,%s,%s,%s,%s,%s,), [\n" % cell)
+    for frac in [
+        (0.1,0.,0.),
+        (0.,0.1,0.),
+        (0.,0.,0.1),
+        (0.1,0.2,0.3),
+        (0.2,0.3,0.1),
+        (0.3,0.2,0.1),
+        (0.5,0.5,0.5),
+        ]:
+        fp.write(" (%s,%s),\n" % (frac, uc.unit_cell(cell).orthogonalize(frac)))
+    fp.write("]),\n")
+fp.write("]\n")
+    
+sys.exit()