[R] Read trajectory file into R
Prof Brian Ripley
ripley at stats.ox.ac.uk
Wed Jul 23 16:25:26 CEST 2003
On Wed, 23 Jul 2003, Karim Elsawy wrote:
> Prof Brian Ripley wrote:
> > On Wed, 23 Jul 2003, Karim Elsawy wrote:
> > > I wonder if there is a way to read a molecular dynamic trajectory file (
> > > binary file) produced by CHARMM into R. Something like that in matlab.
> > > Actually this will save tremendous effort in post processing.
> > If you know the file format, yes. That's a main aim of connections and
> > function readBin(). Function read.S (in package foreign) is an example.
> > --
> > Brian D. Ripley, ripley at stats.ox.ac.uk
> > Professor of Applied Statistics, http://www.stats.ox.ac.uk/~ripley/
> > University of Oxford, Tel: +44 1865 272861 (self)
> > 1 South Parks Road, +44 1865 272866 (PA)
> > Oxford OX1 3TG, UK Fax: +44 1865 272595
> Thanks a lot for your help, actually I do not know the exact file format
> at the moment
> all what I know is :
> "The DCD files (the trajectory files) are single precision binary
> FORTRAN files, so are transportable
> between computer architectures. They are not, unfortunately,
> transportable between big-endian (most workstations) and little endian
> (Intel) architectures "
> is this enough????
Possibly. readBin can read those (at least on Unix-like OSes), and if you
can look at them some other way you can probably sort out the structure
of the values.
Brian D. Ripley, ripley at stats.ox.ac.uk
Professor of Applied Statistics, http://www.stats.ox.ac.uk/~ripley/
University of Oxford, Tel: +44 1865 272861 (self)
1 South Parks Road, +44 1865 272866 (PA)
Oxford OX1 3TG, UK Fax: +44 1865 272595
More information about the R-help