[gmx-users] using fortran for xtc files

Yang Ye leafyoung81-group at yahoo.com
Sun Mar 25 15:11:38 CEST 2007

This is what I wrote last year about work flow in using XTC.


David van der Spoel wrote:
> Jones de Andrade wrote:
>> Hi
>> The future xml format will be great. And no, cause I can always links 
>> my fortran codes to C routines... It's just "ugly".
>> Thanks for the clue in grompp.c file. :)
>> Now that you've mentioned, why couldn't I use the .tpr files? 
>> Shouldn't it be like reading the .xtc files, written by a C written 
>> program?
>> Cause it seems that the .tpr will have the data in a more compact and 
>> definitive way, instead of the possibility of thousands of reads due 
>> to the include files.
>> Even so, the worst that could happen would be to use the grmacs C 
>> routines to read the .tpr file. Could you tell me which files should 
>> I look at, in this case?
>> Thanks a lot in advance!
> src/gmxlib/tpxio.c
> The problem is that there are complicated data structures which are 
> hard to map to fortran.

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