[gmx-users] template

Mark Abraham Mark.Abraham at anu.edu.au
Fri Feb 13 00:34:09 CET 2009

Alexander Malafeev wrote:
> 2009/2/12 Mark Abraham <Mark.Abraham at anu.edu.au 
> <mailto:Mark.Abraham at anu.edu.au>>
>     Alexander Malafeev wrote:
>         Hi, Dear Gromacs users, I try to compile gromacs template by
>         typing "make template" as said in gromacs FAQ, but I have a lot
>         of errors.
>     You still need to have used "configure" to generate a proper
>     Makefile. All of these errors are happening because you haven't told
>     the C preprocessor where to find these include files... You should
>     also follow the instructions about adding your file's name to the
>     right part of the Makefile.am and Makefile.in.
>     Mark
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> But where I can find proper configure file and mentioned instructions?

The configure file is the same one you use when installing. There are 
some instructions in the README in the share/template directory, but 
it's quite out of date. There is a better one in src/contrib.

> Please describe template compilation in details, I can't find detailed  
> manual in documentation.
> P.S Gromacs version 3.3

There isn't any. I recommend you pick the utility program closest to 
what you want to do, copy and rename its files in src/tools to what you 
want to call it. Edit the Makefile.in and Makefile.am files, adding your 
tool's name everywhere you see the original tool's name, preserving the 
local pattern of formatting. Run configure in the top-level directory. 
Now building gromacs will attempt to build and install your utility. You 
can go to src/tools and issue the right make command if you want to just 
build your utility during development, but you will not be able to link 
until the rest of the libraries and such are built. Once that's all 
working, *then* go and change the code for the new tool to do what you 
want it to do.


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