atooms / atooms

Commit 680e0a6d8fe7525482151df18a3fd1d7bc7bdd16

Authored by Daniele Coslovich
1 parent ccd27bcd

Fix rare numpy formatting in xyz files 

Closing xyz files resets the numpy string function. If this occurs
between two calls to write_sample(), this could screw up
formatting. To prevent this, we set the string function at every
call. This may incur in a slight overhead, but at least it is safe as
long as we stay single thread.
Inline Side-by-side
Showing 1 changed file with 18 additions and 21 deletions
atooms/trajectory/xyz.py
  View file @680e0a6
... ... @@ -117,7 +117,6 @@ class TrajectoryXYZ(TrajectoryBase):
117 117 # Internal variables
118 118 self._cell = None
119 119 self._fields_float = True
120   - self._done_format_setup = False
121 120 self._shortcuts = {'pos': 'position',
122 121 'x': 'position[0]',
123 122 'y': 'position[1]',
... ... @@ -184,26 +183,24 @@ class TrajectoryXYZ(TrajectoryBase):
184 183 self.__cache_fields = copy(self.fields)
185 184  
186 185 def _setup_format(self):
187   - if not self._done_format_setup:
188   - self._done_format_setup = True
189   - # %g allows to format both float and int but it's 2x slower.
190   - # This switch is for performance
191   - if self._fields_float:
192   - _fmt = '%.' + str(self.precision) + 'f'
193   - else:
194   - _fmt = '%g'
195   -
196   - def array_fmt(arr):
197   - """Remove commas and [] from numpy array repr."""
198   - # Passing a scalar will trigger an error (gotcha: even
199   - # when casting numpy array to list, the elements remain of
200   - # numpy type and this function gets called! (4% slowdown)
201   - try:
202   - return ' '.join([_fmt % x for x in arr])
203   - except:
204   - return _fmt % arr
205   - # Note: numpy.array2string is MUCH slower
206   - numpy.set_string_function(array_fmt, repr=False)
  186 + # %g allows to format both float and int but it's 2x slower.
  187 + # This switch is for performance
  188 + if self._fields_float:
  189 + _fmt = '%.' + str(self.precision) + 'f'
  190 + else:
  191 + _fmt = '%g'
  192 +
  193 + def array_fmt(arr):
  194 + """Remove commas and [] from numpy array repr."""
  195 + # Passing a scalar will trigger an error (gotcha: even
  196 + # when casting numpy array to list, the elements remain of
  197 + # numpy type and this function gets called! (4% slowdown)
  198 + try:
  199 + return ' '.join([_fmt % x for x in arr])
  200 + except:
  201 + return _fmt % arr
  202 + # Note: numpy.array2string is MUCH slower
  203 + numpy.set_string_function(array_fmt, repr=False)
207 204  
208 205 def _setup_index(self):
209 206 """Sample indexing via tell / seek"""
... ...