| xplorDCD |
index |
functions for writing XPLOR DCD trajectory files
openFile(name,
mode="WRITE",
isFormatted=False) - open a trajectory file. Read and write-access are
supported. If isFormatted=True, the file is written
in ASCII, otherwise a binary file is produced. The
Fortran unit number is returned.
closeFile(fortranUnit) - close the file associated with the given
Fortran unit number.
write(freeAtoms,
start,
isFirst,
timeStep,
nsavc,
fortranUnit,
isFormatted,
centerXY,
format="12Z6 ",
scale=10000.,
offset=800. ) - write a frame to the previously opened
trajectory file. freeAtoms is an
atomSel.AtomSel specifying which
atoms are moving. Start is the first step
to record, timeStep is a nominal
integrator step size. nsavc specifies the
number of steps to skip while
writing. fortranUnit is the value
returned by openFile, and isFormatted
should take the same value given in
openFile. centerXY is a vec3.Vec object,
the x- and y- components of which are subtracted
from each coordinate before it is writen.
The remaining arguments are
used for formatted (ASCII) output.
read(freeAtoms,
isFirst,
fortranUnit,
start,
stop,
skip,
istep,
delta_t,
header,
isFormatted) - read a frame from a previously created and
opened trajectory file. The tuple
(isDone, isEOF, isError, start, stop, skip, istep, delta, header)
is returned.
# This file was automatically generated by SWIG (http://www.swig.org).
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#
# Do not make changes to this file unless you know what you are doing--modify
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