[gmx-users] Using the XTC library

[Joshua L. Phillips]

You will need to link with the library as well (-lxdrfile)

Something like the following should work (if the paths that you provided
are correct):

icpc -I$HOME/apps/xdrfile/include/xdrfile \
     -L$HOME/apps/xdrfile/lib test.cpp -o test -lxdrfile

(Since, this is C++ code, then you should be using icpc instead of
icc...)

-- Josh

On Sat, 2011-05-07 at 13:55 +1000, Mark Abraham wrote:
> On 7/05/2011 1:31 PM, Ryan S Davis (rsdavis1) wrote:
> > I am trying to use the XTC library in my code but I am just not good at this stuff.
> > http://www.gromacs.org/Developer_Zone/Programming_Guide/XTC_Library
> >
> >
> > I installed using
> > ./configure --prefix=/$HOME/apps/xdrfile
> 
> This might not be the problem, but the HOME environment variable here 
> and below will normally start with a slash, and so you should not 
> preface it with another.
> 
> > make install
> >
> > everything seemed to go well and the make check said everything passed.
> >
> > So then I try a test code
> >
> >    1 #include<iostream>
> >    2 #include "xdrfile_xtc.h"
> >    3 using namespace std;
> >    4
> >    5 int main()
> >    6 {
> >    7
> >    8      int natoms;
> >    9      read_xtc_natoms("traj.xtc",&natoms);
> >   10     return 0;
> >   11 }
> >
> > and I compile with
> >
> > icc  -I/$HOME/apps/xdrfile/include/xdrfile  -L/$HOME/apps/xdrfile/lib/  test.cpp
> >
> > and i get an error saying...
> >
> > undefined reference to 'read_xtc_natoms(char *, int*)'
> >
> > I am sure that I am doing something stupid. I tried a C compiler and linking to few other random places but, like I said, this stuff (installing libraries and linking) is new to me.
> > Please help.
> 
> icc  -I$HOME/apps/xdrfile/include/xdrfile test.cpp
> 
> will find $HOME/apps/xdrfile/include/xdrfile/xdrfile_xtc.h
> 
> Mark

-- 
Joshua L. Phillips
Ph.D. Candidate - School of Engineering
University of California, Merced
jphillips7 at ucmerced.edu