* This file is part of the GROMACS molecular simulation package.
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * Copyright (c) 2013, by the GROMACS development team, led by
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
#define GMX_FILEIO_TRAJECTORY_WRITING_H
#include <stdio.h>
-#include "filenm.h"
-#include "mdoutf.h"
-#include "../legacyheaders/types/simple.h"
-#include "../legacyheaders/types/commrec.h"
-#include "../legacyheaders/update.h"
-#include "../legacyheaders/mdebin.h"
-void
-do_trajectory_writing(FILE *fplog,
- t_commrec *cr,
- int nfile,
- const t_filenm fnm[],
- gmx_large_int_t step,
- gmx_large_int_t step_rel,
- double t,
- t_inputrec *ir,
- t_state *state,
- t_state *state_global,
- gmx_mtop_t *top_global,
- t_forcerec *fr,
- gmx_update_t upd,
- gmx_mdoutf_t *outf,
- t_mdebin *mdebin,
- gmx_ekindata_t *ekind,
- rvec *f,
- rvec *f_global,
- gmx_wallcycle_t wcycle,
- gmx_rng_t mcrng,
- int *nchkpt,
- gmx_bool bCPT,
- gmx_bool bRerunMD,
- gmx_bool bLastStep,
- gmx_bool bDoConfOut,
- gmx_bool bSumEkinhOld
- );
-/* Wrapper routine for trajectory writing */
+#include "gromacs/fileio/filenm.h"
+#include "gromacs/fileio/mdoutf.h"
+#include "gromacs/legacyheaders/mdebin.h"
+#include "gromacs/legacyheaders/types/commrec_fwd.h"
+#include "gromacs/timing/wallcycle.h"
+
+#ifdef __cplusplus
+extern "C" {
+#endif
-void write_traj(FILE *fplog, t_commrec *cr,
- gmx_mdoutf_t *of,
- int mdof_flags,
- gmx_mtop_t *top_global,
- gmx_large_int_t step, double t,
- t_state *state_local, t_state *state_global,
- rvec *f_local, rvec *f_global,
- int *n_xtc, rvec **x_xtc);
-/* Routine that writes frames to trn, xtc and/or checkpoint.
- * What is written is determined by the mdof_flags defined above.
- * Data is collected to the master node only when necessary.
+/*! \brief Wrapper routine for writing trajectories during mdrun
+ *
+ * This routine does communication (e.g. collecting distributed coordinates)
*/
+void
+do_md_trajectory_writing(FILE *fplog,
+ t_commrec *cr,
+ int nfile,
+ const t_filenm fnm[],
+ gmx_int64_t step,
+ gmx_int64_t step_rel,
+ double t,
+ t_inputrec *ir,
+ t_state *state,
+ t_state *state_global,
+ gmx_mtop_t *top_global,
+ t_forcerec *fr,
+ gmx_mdoutf_t outf,
+ t_mdebin *mdebin,
+ gmx_ekindata_t *ekind,
+ rvec *f,
+ rvec *f_global,
+ int *nchkpt,
+ gmx_bool bCPT,
+ gmx_bool bRerunMD,
+ gmx_bool bLastStep,
+ gmx_bool bDoConfOut,
+ gmx_bool bSumEkinhOld
+ );
+
+
+#ifdef __cplusplus
+}
+#endif
#endif /* GMX_FILEIO_TRAJECTORY_WRITING_H */