[gmx-developers] mtop structure

[Alexander Malafeev]

Hello, please tell me how to read mtop structure?

> int index=0;
> for(j=0;j<mtop <http://wiki.gromacs.org/index.php/Gromacs_Intro#gmx_mtop_t>->nmolblock;j++) *//enum all molecule types*
> {
>  for(k=0;k<mtop <http://wiki.gromacs.org/index.php/Gromacs_Intro#gmx_mtop_t>->molblock <http://wiki.gromacs.org/index.php/Gromacs_Intro#gmx_molblock_t>[j].nmol;k++) *//enum all instances of each molecule type*
>  {
>    for(l=0;l<mtop <http://wiki.gromacs.org/index.php/Gromacs_Intro#gmx_mtop_t>->moltype <http://wiki.gromacs.org/index.php/Gromacs_Intro#gmx_moltype_t>[ mtop <http://wiki.gromacs.org/index.php/Gromacs_Intro#gmx_mtop_t>->molblock <http://wiki.gromacs.org/index.php/Gromacs_Intro#gmx_molblock_t>[j].type].atoms.nr;l++) *//enum atoms*
>    {
>      t_atom <http://wiki.gromacs.org/index.php/Gromacs_Intro#t_atom>* atom_info=&mtop <http://wiki.gromacs.org/index.php/Gromacs_Intro#gmx_mtop_t>->moltype <http://wiki.gromacs.org/index.php/Gromacs_Intro#gmx_moltype_t>[ mtop <http://wiki.gromacs.org/index.php/Gromacs_Intro#gmx_mtop_t>->molblock <http://wiki.gromacs.org/index.php/Gromacs_Intro#gmx_molblock_t>[j].type].atoms.atom[l];
>      rvec* atom_position=&state <http://wiki.gromacs.org/index.php/Gromacs_Intro#t_state>->x <http://wiki.gromacs.org/index.php/Gromacs_Intro#X>[index];
>      index++;
>    }
>  }
> }
>
> Thanks in advance!
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