handle structures with 100,000 or more atoms

- the pdb format requires a 5-character field for the atom number; the hybrid-36 format allows up to a ridiculous number of atoms
2014-02-22 17:42:49 -05:00
parent 61bb875248
commit e0ed5da44b
3 changed files with 111 additions and 1 deletions
--- a/Tests/hybrid36.py
+++ b/Tests/hybrid36.py
@@ -0,0 +1,57 @@
+import unittest
+
+import propka.hybrid36 as hybrid36
+
+class Hybrid36Test(unittest.TestCase):
+    def testDecode(self):
+        test_values = {
+            "99999": 99999,
+            "A0000": 100000,
+            "0": 0,
+            "9": 9,
+            "A": 10,
+            "  ZZZZY": 43770014,
+            "ZZZZZ": 43770015, # ZZZZZ - A0000 + 100000
+            "a0000": 43770016,
+            "zzzzz": 87440031,
+            "zzzzy": 87440030,
+            "99": 99,
+            "A0": 100,
+            "ZZ": 1035,
+            "zz": 1971,
+            "-99999": -99999,
+            "-A0000": -100000,
+            "-0": 0,
+            "-9": -9,
+            "-A": -10,
+            "-ZZZZY": -43770014,
+            "-ZZZZZ": -43770015, # ZZZZZ - A0000 + 100000
+            "-a0000": -43770016,
+            "-zzzzz": -87440031,
+            "-zzzzy": -87440030,
+            "-99": -99,
+            "-A0": -100,
+            "-ZZ": -1035,
+            "-zz": -1971,
+            "PROPKA": 954495146,
+            "A001Z": 100071,
+            "B0000": 1779616,
+        }
+
+        for k, v in test_values.iteritems():
+            self.assertEqual(hybrid36.decode(k), v)
+
+    def testErrors(self):
+        test_values = [
+            "99X99",
+            "X9-99",
+            "XYZa",
+            "",
+            "-",
+            "!NotOk",
+        ]
+
+        for v in test_values:
+            with self.assertRaises(ValueError) as e:
+                hybrid36.decode(v)
+            self.assertTrue(v in str(e.exception))