added experimental pickling support to Universe

package/MDAnalysis/auxiliary/base.py

@@ -307,6 +307,10 @@ def __init__(self, represent_ts_as='closest', auxname=None, cutoff=-1,
             self.auxstep._dt = self.time - self.initial_time
             self.rewind()
 
+    def __getstate__(self):
+        # probably works fine, but someone needs to write tests to confirm
+        return NotImplementedError
+
     def copy(self):
         raise NotImplementedError("Copy not implemented for AuxReader")
 

package/MDAnalysis/coordinates/DLPoly.py

@@ -37,6 +37,7 @@
 
 from . import base
 from . import core
+from ..lib import util
 
 _DLPOLY_UNITS = {'length': 'Angstrom', 'velocity': 'Angstrom/ps', 'time': 'ps'}
 
@@ -141,7 +142,7 @@ def _read_first_frame(self):
         ts.frame = 0
 
 
-class HistoryReader(base.ReaderBase):
+class HistoryReader(base.ReaderBase, base._AsciiPickle):
     """Reads DLPoly format HISTORY files
 
     .. versionadded:: 0.11.0
@@ -154,9 +155,9 @@ def __init__(self, filename, **kwargs):
         super(HistoryReader, self).__init__(filename, **kwargs)
 
         # "private" file handle
-        self._file = open(self.filename, 'r')
-        self.title = self._file.readline().strip()
-        self._levcfg, self._imcon, self.n_atoms = np.int64(self._file.readline().split()[:3])
+        self._f = util.anyopen(self.filename, 'r')
+        self.title = self._f.readline().strip()
+        self._levcfg, self._imcon, self.n_atoms = np.int64(self._f.readline().split()[:3])
         self._has_vels = True if self._levcfg > 0 else False
         self._has_forces = True if self._levcfg == 2 else False
 
@@ -170,20 +171,20 @@ def _read_next_timestep(self, ts=None):
         if ts is None:
             ts = self.ts
 
-        line = self._file.readline()  # timestep line
+        line = self._f.readline()  # timestep line
         if not line.startswith('timestep'):
             raise IOError
         if not self._imcon == 0:
-            ts._unitcell[0] = self._file.readline().split()
-            ts._unitcell[1] = self._file.readline().split()
-            ts._unitcell[2] = self._file.readline().split()
+            ts._unitcell[0] = self._f.readline().split()
+            ts._unitcell[1] = self._f.readline().split()
+            ts._unitcell[2] = self._f.readline().split()
 
         # If ids are given, put them in here
         # and later sort by them
         ids = []
 
         for i in range(self.n_atoms):
-            line = self._file.readline().strip()  # atom info line
+            line = self._f.readline().strip()  # atom info line
             try:
                 idx = int(line.split()[1])
             except IndexError:
@@ -192,11 +193,11 @@ def _read_next_timestep(self, ts=None):
                 ids.append(idx)
 
             # Read in this order for now, then later reorder in place
-            ts._pos[i] = self._file.readline().split()
+            ts._pos[i] = self._f.readline().split()
             if self._has_vels:
-                ts._velocities[i] = self._file.readline().split()
+                ts._velocities[i] = self._f.readline().split()
             if self._has_forces:
-                ts._forces[i] = self._file.readline().split()
+                ts._forces[i] = self._f.readline().split()
 
         if ids:
             ids = np.array(ids)
@@ -214,7 +215,7 @@ def _read_next_timestep(self, ts=None):
 
     def _read_frame(self, frame):
         """frame is 0 based, error checking is done in base.getitem"""
-        self._file.seek(self._offsets[frame])
+        self._f.seek(self._offsets[frame])
         self.ts.frame = frame - 1  # gets +1'd in read_next_frame
         return self._read_next_timestep()
 
@@ -234,7 +235,7 @@ def _read_n_frames(self):
         """
         offsets = self._offsets = []
 
-        with open(self.filename, 'r') as f:
+        with util.anyopen(self.filename, 'r') as f:
             n_frames = 0
 
             f.readline()
@@ -262,10 +263,10 @@ def _read_n_frames(self):
 
     def _reopen(self):
         self.close()
-        self._file = open(self.filename, 'r')
-        self._file.readline()  # header is 2 lines
-        self._file.readline()
+        self._f = util.anyopen(self.filename, 'r')
+        self._f.readline()  # header is 2 lines
+        self._f.readline()
         self.ts.frame = -1
 
     def close(self):
-        self._file.close()
+        self._f.close()

package/MDAnalysis/coordinates/GMS.py

@@ -47,7 +47,7 @@
 import MDAnalysis.lib.util as util
 
 
-class GMSReader(base.ReaderBase):
+class GMSReader(base.ReaderBase, base._AsciiPickle):
     """Reads from an GAMESS output file
 
     :Data:
@@ -82,7 +82,7 @@ def __init__(self, outfilename, **kwargs):
         super(GMSReader, self).__init__(outfilename, **kwargs)
 
         # the filename has been parsed to be either b(g)zipped or not
-        self.outfile = util.anyopen(self.filename)
+        self._f = util.anyopen(self.filename)
 
         # note that, like for xtc and trr files, _n_atoms and _n_frames are used quasi-private variables
         # to prevent the properties being recalculated
@@ -177,7 +177,7 @@ def _read_out_n_frames(self):
         return len(offsets)
 
     def _read_frame(self, frame):
-        self.outfile.seek(self._offsets[frame])
+        self._f.seek(self._offsets[frame])
         self.ts.frame = frame - 1  # gets +1'd in _read_next
         return self._read_next_timestep()
 
@@ -186,7 +186,7 @@ def _read_next_timestep(self, ts=None):
         if ts is None:
             ts = self.ts
         # check that the outfile object exists; if not reopen the trajectory
-        if self.outfile is None:
+        if self._f is None:
             self.open_trajectory()
         x = []
         y = []
@@ -195,7 +195,7 @@ def _read_next_timestep(self, ts=None):
         flag = 0
         counter = 0
 
-        for line in self.outfile:
+        for line in self._f:
             if self.runtyp == 'optimize':
                 if (flag == 0) and (re.match(r'^.NSERCH=.*', line) is not None):
                     flag = 1
@@ -246,22 +246,22 @@ def _reopen(self):
         self.open_trajectory()
 
     def open_trajectory(self):
-        if self.outfile is not None:
+        if self._f is not None:
             raise IOError(errno.EALREADY, 'GMS file already opened', self.filename)
         if not os.path.exists(self.filename):
             # must check; otherwise might segmentation fault
             raise IOError(errno.ENOENT, 'GMS file not found', self.filename)
 
-        self.outfile = util.anyopen(self.filename)
+        self._f = util.anyopen(self.filename)
 
         # reset ts
         ts = self.ts
         ts.frame = -1
-        return self.outfile
+        return self._f
 
     def close(self):
         """Close out trajectory file if it was open."""
-        if self.outfile is None:
+        if self._f is None:
             return
-        self.outfile.close()
-        self.outfile = None
+        self._f.close()
+        self._f = None

package/MDAnalysis/coordinates/PDB.py

@@ -168,7 +168,7 @@
 # Pairs of residue name / atom name in use to deduce PDB formatted atom names
 Pair = collections.namedtuple('Atom', 'resname name')
 
-class PDBReader(base.ReaderBase):
+class PDBReader(base.ReaderBase, base._BAsciiPickle):
     """PDBReader that reads a `PDB-formatted`_ file, no frills.
 
     The following *PDB records* are parsed (see `PDB coordinate section`_ for
@@ -277,7 +277,7 @@ def __init__(self, filename, **kwargs):
         if isinstance(filename, util.NamedStream) and isinstance(filename.stream, StringIO):
             filename.stream = BytesIO(filename.stream.getvalue().encode())
 
-        pdbfile = self._pdbfile = util.anyopen(filename, 'rb')
+        pdbfile = self._f = util.anyopen(filename, 'rb')
 
         line = "magical"
         while line:
@@ -345,7 +345,7 @@ def _reopen(self):
         # Pretend the current TS is -1 (in 0 based) so "next" is the
         # 0th frame
         self.close()
-        self._pdbfile = util.anyopen(self.filename, 'rb')
+        self._f = util.anyopen(self.filename, 'rb')
         self.ts.frame = -1
 
     def _read_next_timestep(self, ts=None):
@@ -371,8 +371,8 @@ def _read_frame(self, frame):
         occupancy = np.ones(self.n_atoms)
 
         # Seek to start and read until start of next frame
-        self._pdbfile.seek(start)
-        chunk = self._pdbfile.read(stop - start).decode()
+        self._f.seek(start)
+        chunk = self._f.read(stop - start).decode()
 
         tmp_buf = []
         for line in chunk.splitlines():
@@ -411,7 +411,7 @@ def _read_frame(self, frame):
         return self.ts
 
     def close(self):
-        self._pdbfile.close()
+        self._f.close()
 
 
 class PDBWriter(base.WriterBase):