void done_mdoutf(gmx_mdoutf_t of)
{
if (of->fp_ene != NULL)
{
close_enx(of->fp_ene);
}
if (of->fp_xtc)
{
close_xtc(of->fp_xtc);
}
if (of->fp_trn)
{
close_trn(of->fp_trn);
}
if (of->fp_dhdl != NULL)
{
gmx_fio_fclose(of->fp_dhdl);
}
if (of->fp_field != NULL)
{
gmx_fio_fclose(of->fp_field);
}
gmx_tng_close(&of->tng);
gmx_tng_close(&of->tng_low_prec);
sfree(of);
}
void done_mdoutf(gmx_mdoutf_t of)
{
if (of->fp_ene != NULL)
{
close_enx(of->fp_ene);
}
if (of->fp_xtc)
{
close_xtc(of->fp_xtc);
}
if (of->fp_trn)
{
gmx_trr_close(of->fp_trn);
}
if (of->fp_dhdl != NULL)
{
gmx_fio_fclose(of->fp_dhdl);
}
if (of->fp_field != NULL)
{
/* This is opened sometimes with xvgropen, sometimes with
* gmx_fio_fopen, so we use the least common denominator for closing.
*/
gmx_fio_fclose(of->fp_field);
}
gmx_tng_close(&of->tng);
gmx_tng_close(&of->tng_low_prec);
sfree(of);
}
void mdoutf_tng_close(gmx_mdoutf_t of)
{
if (of->tng || of->tng_low_prec)
{
wallcycle_start(of->wcycle, ewcTRAJ);
gmx_tng_close(&of->tng);
gmx_tng_close(&of->tng_low_prec);
wallcycle_stop(of->wcycle, ewcTRAJ);
}
}
static void list_tng(const char gmx_unused *fn)
{
#ifdef GMX_USE_TNG
tng_trajectory_t tng;
gmx_int64_t nframe = 0;
gmx_int64_t i, *block_ids = NULL, step, ndatablocks;
gmx_bool bOK;
gmx_tng_open(fn, 'r', &tng);
gmx_print_tng_molecule_system(tng, stdout);
bOK = gmx_get_tng_data_block_types_of_next_frame(tng, -1,
0,
NULL,
&step, &ndatablocks,
&block_ids);
do
{
for (i = 0; i < ndatablocks; i++)
{
double frame_time;
real prec, *values = NULL;
gmx_int64_t n_values_per_frame, n_atoms;
char block_name[STRLEN];
gmx_get_tng_data_next_frame_of_block_type(tng, block_ids[i], &values,
&step, &frame_time,
&n_values_per_frame, &n_atoms,
&prec,
block_name, STRLEN, &bOK);
if (!bOK)
{
/* Can't write any output because we don't know what
arrays are valid. */
fprintf(stderr, "\nWARNING: Incomplete frame at time %g, will not write output\n", frame_time);
}
else
{
list_tng_inner(fn, (0 == i), values, step, frame_time,
n_values_per_frame, n_atoms, prec, nframe, block_name);
}
}
nframe++;
}
while (gmx_get_tng_data_block_types_of_next_frame(tng, step,
0,
NULL,
&step,
&ndatablocks,
&block_ids));
if (block_ids)
{
sfree(block_ids);
}
gmx_tng_close(&tng);
#endif
}
void close_trx(t_trxstatus *status)
{
gmx_tng_close(&status->tng);
if (status->fio)
{
gmx_fio_close(status->fio);
}
sfree(status);
}
void close_trx(t_trxstatus *status)
{
if (status == nullptr)
{
return;
}
gmx_tng_close(&status->tng);
if (status->fio)
{
gmx_fio_close(status->fio);
}
sfree(status);
}
void close_trj(t_trxstatus *status)
{
gmx_tng_close(&status->tng);
if (status->fio)
{
gmx_fio_close(status->fio);
}
/* The memory in status->xframe is lost here,
* but the read_first_x/read_next_x functions are deprecated anyhow.
* read_first_frame/read_next_frame and close_trx should be used.
*/
sfree(status);
}
void close_trx(t_trxstatus *status)
{
if (status == nullptr)
{
return;
}
gmx_tng_close(&status->tng);
if (status->fio)
{
gmx_fio_close(status->fio);
}
sfree(status->persistent_line);
#if GMX_USE_PLUGINS
sfree(status->vmdplugin);
#endif
/* The memory in status->xframe is lost here,
* but the read_first_x/read_next_x functions are deprecated anyhow.
* read_first_frame/read_next_frame and close_trx should be used.
*/
sfree(status);
}