|
92 | 92 | from . import core |
93 | 93 | # Add the c functions to their respective classes so they act as class methods |
94 | 94 | from . import _dcdmodule |
95 | | -# dcdtimeseries is implemented with Pyrex - hopefully all dcd reading functionality can move to pyrex |
96 | | -from . import dcdtimeseries |
97 | | - |
98 | 95 |
|
99 | 96 |
|
100 | 97 | class Timestep(base.Timestep): |
@@ -399,8 +396,6 @@ class DCDReader(base.ReaderBase): |
399 | 396 | random access into the trajectory (i corresponds to frame number) |
400 | 397 | ``data = dcd.timeseries(...)`` |
401 | 398 | retrieve a subset of coordinate information for a group of atoms |
402 | | - ``data = dcd.correl(...)`` |
403 | | - populate a :class:`MDAnalysis.core.Timeseries.Collection` object with computed timeseries |
404 | 399 |
|
405 | 400 | Note |
406 | 401 | ---- |
@@ -578,55 +573,6 @@ def timeseries(self, asel=None, start=None, stop=None, step=None, skip=None, |
578 | 573 | # XXX needs to be implemented |
579 | 574 | return self._read_timeseries(atom_numbers, start, stop, step, format) |
580 | 575 |
|
581 | | - def correl(self, timeseries, start=None, stop=None, step=None, skip=None): |
582 | | - """Populate a :class:`~MDAnalysis.core.Timeseries.TimeseriesCollection` object |
583 | | - with time series computed from the trajectory. |
584 | | -
|
585 | | - Calling this method will iterate through the whole trajectory and |
586 | | - perform the calculations prescribed in `timeseries`. |
587 | | -
|
588 | | - Parameters |
589 | | - ---------- |
590 | | - timeseries : :class:`MDAnalysis.core.Timeseries.TimeseriesCollection` |
591 | | - The :class:`MDAnalysis.core.Timeseries.TimeseriesCollection` that defines what kind |
592 | | - of computations should be performed on the data in this trajectory. |
593 | | - start : int (optional) |
594 | | - Begin reading the trajectory at frame index `start` (where 0 is the index |
595 | | - of the first frame in the trajectory); the default ``None`` starts |
596 | | - at the beginning. |
597 | | - stop : int (optional) |
598 | | - End reading the trajectory at frame index `stop`-1, i.e, `stop` is excluded. |
599 | | - The trajectory is read to the end with the default ``None``. |
600 | | - step : int (optional) |
601 | | - Step size for reading; the default ``None`` is equivalent to 1 and means to |
602 | | - read every frame. |
603 | | -
|
604 | | - Note |
605 | | - ---- |
606 | | - The `correl` functionality is only implemented for DCD trajectories and |
607 | | - the :class:`DCDReader`. |
608 | | -
|
609 | | -
|
610 | | - .. deprecated:: 0.16.0 |
611 | | - `skip` has been deprecated in favor of the standard keyword `step`. |
612 | | -
|
613 | | - """ |
614 | | - if skip is not None: |
615 | | - step = skip |
616 | | - warnings.warn("Skip is deprecated and will be removed in" |
617 | | - "in 1.0. Use step instead.", |
618 | | - category=DeprecationWarning) |
619 | | - |
620 | | - start, stop, step = self.check_slice_indices(start, stop, step) |
621 | | - atomlist = timeseries._getAtomList() |
622 | | - format = timeseries._getFormat() |
623 | | - lowerb, upperb = timeseries._getBounds() |
624 | | - sizedata = timeseries._getDataSize() |
625 | | - atomcounts = timeseries._getAtomCounts() |
626 | | - auxdata = timeseries._getAuxData() |
627 | | - return self._read_timecorrel(atomlist, atomcounts, format, auxdata, |
628 | | - sizedata, lowerb, upperb, start, stop, step) |
629 | | - |
630 | 576 | def close(self): |
631 | 577 | if self.dcdfile is not None: |
632 | 578 | self._finish_dcd_read() |
@@ -706,6 +652,3 @@ def dt(self): |
706 | 652 | DCDWriter._write_dcd_header = types.MethodType(_dcdmodule.__write_dcd_header, None, DCDWriter) |
707 | 653 | DCDWriter._write_next_frame = types.MethodType(_dcdmodule.__write_next_frame, None, DCDWriter) |
708 | 654 | DCDWriter._finish_dcd_write = types.MethodType(_dcdmodule.__finish_dcd_write, None, DCDWriter) |
709 | | - |
710 | | -#DCDReader._read_timeseries = types.MethodType(dcdtimeseries.__read_timeseries, None, DCDReader) |
711 | | -DCDReader._read_timecorrel = types.MethodType(dcdtimeseries.__read_timecorrel, None, DCDReader) |
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