Add parser keyword arguments to loadStructure.

And also to the P_auto parser.

Author: pavoljuhas

diffpy/Structure/Parsers/P_auto.py

@@ -30,9 +30,10 @@ class P_auto(StructureParser):
     structure format.
     """
 
-    def __init__(self):
+    def __init__(self, **kw):
         StructureParser.__init__(self)
         self.format = "auto"
+        self.pkw = kw
         return
 
     # parseLines helpers
@@ -103,7 +104,7 @@ def _wrapParseMethod(self, method, *args, **kwargs):
         # try all parsers in sequence
         parsers_emsgs = []
         for fmt in ofmts:
-            p = getParser(fmt)
+            p = getParser(fmt, **self.pkw)
             try:
                 pmethod = getattr(p, method)
                 stru = pmethod(*args, **kwargs)
@@ -126,7 +127,7 @@ def _wrapParseMethod(self, method, *args, **kwargs):
 
 # Routines
 
-def getParser():
-    return P_auto()
+def getParser(**kw):
+    return P_auto(**kw)
 
 # End of file

diffpy/Structure/__init__.py

@@ -42,19 +42,20 @@
 
 # top level routines
 
-def loadStructure(filename, fmt='auto'):
+def loadStructure(filename, fmt='auto', **kw):
     """Load a new structure from a specified file.
 
     filename -- file to be loaded
     fmt      -- format of the structure file.  Must be one of the formats
                 defined in the Parsers subpackage.  When 'auto', all
                 Parsers are tried in sequence.
+    kw       -- keyword arguments passed to the getParser factory function.
 
     Return a new Structure object.
     Return PDFFitStructure object for 'pdffit' or 'discus' formats.
     """
     from diffpy.Structure.Parsers import getParser
-    p = getParser(fmt)
+    p = getParser(fmt, **kw)
     rv = p.parseFile(filename)
     return rv
 

diffpy/Structure/tests/TestLoadStructure.py

@@ -46,6 +46,20 @@ def test_badfile(self):
         self.assertRaises(StructureFormatError, loadStructure, f)
         return
 
+    def test_goodkwarg(self):
+        """check loading of CIF file and passing of parser keyword argument.
+        """
+        f = datafile('graphite.cif')
+        stru = loadStructure(f, eps=1e-10)
+        self.assertEqual(8, len(stru))
+        return
+
+    def test_badkwarg(self):
+        """check loading of xyz file format with invalid keyword argument
+        """
+        f = datafile('bucky.xyz')
+        self.assertRaises(TypeError, loadStructure, f, eps=1e-10)
+        return
 
 # End of class TestLoadStructure