[gmx-users] nested #include "./file" for .itp's no longer inherits directory in gromacs 4

Chris Neale chris.neale at utoronto.ca
Thu Dec 4 01:40:20 CET 2008


I have noticed that gromacs 4.0.2 does not follow the gromacs 3.3.1 
procedure for treating the directory in nested includes. Basically, if a 
.top includes file A and file A includes file B, then it was previously 
possible to put file B in the same directory as file A and to omit a 
full directory structure call in the #include "./B" call inside file A.

I note that there is a simple solution, which is to use a full directory 
structure or include it in GMXLIB.
This is therefore not a question, but since this caused some delays for 
a colleague I thought that we would post the problem here.

I have put an example here since my previous explanation is confusing.

$cat my.top
#include "/my/dir/to/file/ffuserdefined.itp"
... etc ...

$cat ffuserdefined.itp
#include "./ffuserdefinednb.itp"
#include "./ffuserdefinedbon.itp"
... etc ...

$ls /my/dir/to/file/
ffuserdefined.itp ffuserdefinednb.itp ffuserdefinedbon.itp


Where gromacs 3.3.1 will generate a proper tpr file, but gromacs 4.0.2 
errors out on:

Fatal error:
Library file ./ffuserdefinednb.itp not found in current dir nor in your 
GMXLIB path.


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