* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
#include <stdio.h>
-#include "typedefs.h"
+
#include "gromacs/fileio/tpxio.h"
-#include "smalloc.h"
-#include "vec.h"
-#include "main.h"
-#include "mvdata.h"
-#include "gmx_fatal.h"
-#include "symtab.h"
-#include "txtdump.h"
-#include "mdatoms.h"
-#include "mdrun.h"
-#include "names.h"
-#include "calcgrid.h"
-#include "gromacs/random/random.h"
-#include "update.h"
-#include "mdebin.h"
+#include "gromacs/legacyheaders/mdatoms.h"
+#include "gromacs/legacyheaders/mdebin.h"
+#include "gromacs/legacyheaders/mdrun.h"
+#include "gromacs/legacyheaders/mvdata.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/update.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
#define BUFSIZE 256
#define NOT_FINISHED(l1, l2) \
printf("not finished yet: lines %d .. %d in %s\n", l1, l2, __FILE__)
-void set_state_entries(t_state *state, const t_inputrec *ir, int nnodes)
+void set_state_entries(t_state *state, const t_inputrec *ir)
{
int nnhpres;
snew(state->cg_p, state->nalloc);
}
}
- if (EI_SD(ir->eI) || ir->eI == eiBD || ir->etc == etcVRESCALE || ETC_ANDERSEN(ir->etc))
- {
- state->nrng = gmx_rng_n();
- state->nrngi = 1;
- if (EI_SD(ir->eI) || ir->eI == eiBD || ETC_ANDERSEN(ir->etc))
- {
- /* This will be correct later with DD */
- state->nrng *= nnodes;
- state->nrngi *= nnodes;
- }
- state->flags |= ((1<<estLD_RNG) | (1<<estLD_RNGI));
- snew(state->ld_rng, state->nrng);
- snew(state->ld_rngi, state->nrngi);
- }
- else
- {
- state->nrng = 0;
- }
-
- if (ir->bExpanded)
- {
- state->nmcrng = gmx_rng_n();
- snew(state->mc_rng, state->nmcrng);
- snew(state->mc_rngi, 1);
- }
state->nnhpres = 0;
if (ir->ePBC != epbcNONE)
gmx_mtop_t *mtop)
{
bcast_ir_mtop(cr, inputrec, mtop);
-
- if (inputrec->eI == eiBD || EI_SD(inputrec->eI) || ETC_ANDERSEN(inputrec->etc))
- {
- /* Make sure the random seeds are different on each node */
- inputrec->ld_seed += cr->nodeid;
- }
}