t_trxstatus *
trjtools_gmx_prepare_tng_writing(const char *filename,
char filemode,
t_trxstatus *in,
const char *infile,
const int natoms,
const gmx_mtop_t *mtop,
gmx::ArrayRef<const int> index,
const char *index_group_name)
{
if (filemode != 'w' && filemode != 'a')
{
gmx_incons("Sorry, can only prepare for TNG output.");
}
t_trxstatus *out;
snew(out, 1);
status_init(out);
if (in != nullptr)
{
gmx_prepare_tng_writing(filename,
filemode,
&in->tng,
&out->tng,
natoms,
mtop,
index,
index_group_name);
}
else if ((infile) && (efTNG == fn2ftp(infile)))
{
gmx_tng_trajectory_t tng_in;
gmx_tng_open(infile, 'r', &tng_in);
gmx_prepare_tng_writing(filename,
filemode,
&tng_in,
&out->tng,
natoms,
mtop,
index,
index_group_name);
}
else
{
// we start from a file that is not a tng file or have been unable to load the
// input file, so we need to populate the fields independently of it
gmx_prepare_tng_writing(filename,
filemode,
nullptr,
&out->tng,
natoms,
mtop,
index,
index_group_name);
}
return out;
}
void trjtools_gmx_prepare_tng_writing(const char *filename,
char filemode,
t_trxstatus *in,
t_trxstatus **out,
const char *infile,
const int natoms,
const gmx_mtop_t *mtop,
const int *index,
const char *index_group_name)
{
if (filemode != 'w' && filemode != 'a')
{
gmx_incons("Sorry, can only prepare for TNG output.");
}
if (*out == nullptr)
{
snew((*out), 1);
}
status_init(*out);
if (in != nullptr)
{
gmx_prepare_tng_writing(filename,
filemode,
&in->tng,
&(*out)->tng,
natoms,
mtop,
index,
index_group_name);
}
else if (efTNG == fn2ftp(infile))
{
tng_trajectory_t tng_in;
gmx_tng_open(infile, 'r', &tng_in);
gmx_prepare_tng_writing(filename,
filemode,
&tng_in,
&(*out)->tng,
natoms,
mtop,
index,
index_group_name);
}
}
