* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out http://www.gromacs.org.
*/
-
#ifndef GMX_FILEIO_TNGIO_FOR_TOOLS_H
#define GMX_FILEIO_TNGIO_FOR_TOOLS_H
-#include "gromacs/legacyheaders/typedefs.h"
+#include <stdio.h>
+
#include "tng/tng_io_fwd.h"
+#include "gromacs/legacyheaders/types/simple.h"
+#include "gromacs/utility/basedefinitions.h"
+#include "gromacs/utility/real.h"
+
#ifdef __cplusplus
extern "C" {
#endif
}
#endif
+struct gmx_mtop_t;
+struct t_trxframe;
+
/*! \brief Prepare to write TNG output from trajectory conversion tools */
void gmx_prepare_tng_writing(const char *filename,
char mode,
tng_trajectory_t *in,
tng_trajectory_t *out,
int nAtoms,
- const gmx_mtop_t *mtop,
+ const struct gmx_mtop_t *mtop,
const atom_id *index,
const char *indexGroupName);
* atoms.
*/
void gmx_write_tng_from_trxframe(tng_trajectory_t output,
- t_trxframe *frame,
+ struct t_trxframe *frame,
int natoms);
/*! \brief Creates a molecule containing only the indexed atoms and sets
/*! \brief Read the first/next TNG frame. */
gmx_bool gmx_read_next_tng_frame(tng_trajectory_t input,
- t_trxframe *fr,
+ struct t_trxframe *fr,
gmx_int64_t *requestedIds,
int numRequestedIds);