* the research papers on the package. Check out http://www.gromacs.org.
*/
/* This file is completely threadsafe - keep it that way! */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+
+#include "gromacs/legacyheaders/mvdata.h"
#include <string.h>
-#include "typedefs.h"
-#include "main.h"
-#include "mvdata.h"
-#include "types/commrec.h"
-#include "network.h"
-#include "smalloc.h"
-#include "gmx_fatal.h"
-#include "symtab.h"
-#include "vec.h"
-#include "tgroup.h"
+#include "gromacs/legacyheaders/main.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/tgroup.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/topology/symtab.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
#define block_bc(cr, d) gmx_bcast( sizeof(d), &(d), (cr))
/* Probably the test for (nr) > 0 in the next macro is only needed
nblock_bc(cr, adress->n_energy_grps, adress->group_explicit);
}
}
+
+static void bc_imd(const t_commrec *cr, t_IMD *imd)
+{
+ int g;
+
+ block_bc(cr, *imd);
+ snew_bc(cr, imd->ind, imd->nat);
+ nblock_bc(cr, imd->nat, imd->ind);
+}
+
static void bc_fepvals(const t_commrec *cr, t_lambda *fep)
{
gmx_bool bAlloc = TRUE;
block_bc(cr, fep->init_lambda);
block_bc(cr, fep->init_fep_state);
block_bc(cr, fep->delta_lambda);
- block_bc(cr, fep->bPrintEnergy);
+ block_bc(cr, fep->edHdLPrintEnergy);
block_bc(cr, fep->n_lambda);
if (fep->n_lambda > 0)
{
snew_bc(cr, inputrec->rot, 1);
bc_rot(cr, inputrec->rot);
}
+ if (inputrec->bIMD)
+ {
+ snew_bc(cr, inputrec->imd, 1);
+ bc_imd(cr, inputrec->imd);
+ }
for (i = 0; (i < DIM); i++)
{
bc_cosines(cr, &(inputrec->ex[i]));