Rewrite Amber inpcrd/restart file handling. Among the improvements:

    - existence of velocities and box vectors is auto-detected, so
      loadVelocities and loadBoxVectors are unnecessary
    - recognizes NetCDF-format Amber restart files (which can be written by
      tleap, sander, pmemd, and cpptraj).
    - Restart files coordinate/velocity/box fields have a hard width of 12
      characters and does not ensure that fields are whitespace delimited. This
      commit will correctly parse (valid) Amber restart files in which a
      particular coordinate is <= -100 A or >= 1000 A (not uncommon for restart
      files from sander/pmemd).
    - File format (ASCII vs. NetCDF) is auto-detected.

I deprecated the loadVelocities and loadBoxVectors arguments, since the behavior
does not change (and is correct) whether these variables are set or not. A
DeprecationWarning is emitted if users specify these variables.

wrappers/python/simtk/openmm/app/amberinpcrdfile.py

@@ -6,9 +6,9 @@ Simbios, the NIH National Center for Physics-Based Simulation of
 Biological Structures at Stanford, funded under the NIH Roadmap for
 Medical Research, grant U54 GM072970. See https://simtk.org.
 
-Portions copyright (c) 2012 Stanford University and the Authors.
+Portions copyright (c) 2012-2014 Stanford University and the Authors.
 Authors: Peter Eastman
-Contributors:
+Contributors: Jason Swails
 
 Permission is hereby granted, free of charge, to any person obtaining a
 copy of this software and associated documentation files (the "Software"),
@@ -31,51 +31,55 @@ USE OR OTHER DEALINGS IN THE SOFTWARE.
 __author__ = "Peter Eastman"
 __version__ = "1.0"
 
+from functools import wraps
 from simtk.openmm.app.internal import amber_file_parser
 from simtk.unit import Quantity, nanometers, picoseconds
+import warnings
 try:
-    import numpy
+    import numpy as np
 except:
-    pass
+    np = None
+
+def numpy_protector(func):
+    """
+    Decorator to emit useful error messages if users try to request numpy
+    processing if numpy is not available. Raises ImportError if numpy could not
+    be found
+    """
+    @wraps(func)
+    def wrapper(self, asNumpy=False):
+        if asNumpy and np is None:
+            raise ImportError('Could not import numpy. Cannot set asNumpy=True')
+        return func(self, asNumpy=asNumpy)
+    return wrapper
 
 class AmberInpcrdFile(object):
     """AmberInpcrdFile parses an AMBER inpcrd file and loads the data stored in it."""
 
-    def __init__(self, file, loadVelocities=False, loadBoxVectors=False):
+    def __init__(self, file, loadVelocities=None, loadBoxVectors=None):
         """Load an inpcrd file.
 
         An inpcrd file contains atom positions and, optionally, velocities and periodic box dimensions.
-        Unfortunately, it is sometimes impossible to determine from the file itself exactly what data
-        it contains.  You therefore must specify in advance what data to load.  It is stored into this
-        object's "positions", "velocities", and "boxVectors" fields.
 
         Parameters:
          - file (string) the name of the file to load
-         - loadVelocities (boolean=False) whether to load velocities from the file
-         - loadBoxVectors (boolean=False) whether to load the periodic box vectors
+         - loadVelocities (boolean=None) deprecated. Velocities are loaded automatically if present
+         - loadBoxVectors (boolean=None) deprecated. Box vectors are loaded automatically if present
         """
-        results = amber_file_parser.readAmberCoordinates(file, read_velocities=loadVelocities, read_box=loadBoxVectors)
-        if loadVelocities:
-            ## The atom positions read from the inpcrd file
-            self.positions = results[0]
-            if loadBoxVectors:
-                ## The periodic box vectors read from the inpcrd file
-                self.boxVectors = results[1]
-                ## The atom velocities read from the inpcrd file
-                self.velocities = results[2]
-            else:
-                self.velocities = results[1]
-        elif loadBoxVectors:
-            self.positions = results[0]
-            self.boxVectors = results[1]
-        else:
-            self.positions = results
+        self.file = file
+        if loadVelocities is not None or loadBoxVectors is not None:
+            warnings.warn('loadVelocities and loadBoxVectors have been '
+                          'deprecated. velocities and box information '
+                          'is loaded automatically if the inpcrd file contains '
+                          'them.', DeprecationWarning)
+        results = amber_file_parser.readAmberCoordinates(file)
+        self.positions, self.velocities, self.boxVectors = results
+        # Cached numpy arrays
         self._numpyPositions = None
-        if loadVelocities:
         self._numpyVelocities = None
-        if loadBoxVectors:
         self._numpyBoxVectors = None
 
+    @numpy_protector
     def getPositions(self, asNumpy=False):
         """Get the atomic positions.
 
@@ -84,34 +88,40 @@ class AmberInpcrdFile(object):
         """
         if asNumpy:
             if self._numpyPositions is None:
-                self._numpyPositions = Quantity(numpy.array(self.positions.value_in_unit(nanometers)), nanometers)
+                self._numpyPositions = Quantity(np.array(self.positions.value_in_unit(nanometers)), nanometers)
             return self._numpyPositions
         return self.positions
 
+    @numpy_protector
     def getVelocities(self, asNumpy=False):
         """Get the atomic velocities.
 
         Parameters:
          - asNumpy (boolean=False) if true, the vectors are returned as numpy arrays instead of Vec3s
         """
+        if self.velocities is None:
+            raise AttributeError('velocities not found in %s' % self.file)
         if asNumpy:
             if self._numpyVelocities is None:
-                self._numpyVelocities = Quantity(numpy.array(self.velocities.value_in_unit(nanometers/picoseconds)), nanometers/picoseconds)
+                self._numpyVelocities = Quantity(np.array(self.velocities.value_in_unit(nanometers/picoseconds)), nanometers/picoseconds)
             return self._numpyVelocities
         return self.velocities
 
+    @numpy_protector
     def getBoxVectors(self, asNumpy=False):
         """Get the periodic box vectors.
 
         Parameters:
          - asNumpy (boolean=False) if true, the values are returned as a numpy array instead of a list of Vec3s
         """
+        if self.boxVectors is None:
+            raise AttributeError('Box information not found in %s' % self.file)
         if asNumpy:
             if self._numpyBoxVectors is None:
                 self._numpyBoxVectors = []
-                self._numpyBoxVectors.append(Quantity(numpy.array(self.boxVectors[0].value_in_unit(nanometers)), nanometers))
-                self._numpyBoxVectors.append(Quantity(numpy.array(self.boxVectors[1].value_in_unit(nanometers)), nanometers))
-                self._numpyBoxVectors.append(Quantity(numpy.array(self.boxVectors[2].value_in_unit(nanometers)), nanometers))
+                self._numpyBoxVectors.append(Quantity(np.array(self.boxVectors[0].value_in_unit(nanometers)), nanometers))
+                self._numpyBoxVectors.append(Quantity(np.array(self.boxVectors[1].value_in_unit(nanometers)), nanometers))
+                self._numpyBoxVectors.append(Quantity(np.array(self.boxVectors[2].value_in_unit(nanometers)), nanometers))
             return self._numpyBoxVectors
         return self.boxVectors