* \author Carsten Kutzner <ckutzne@gwdg.de>
* \ingroup module_swap
*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <time.h>
-#include "typedefs.h"
+
+#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/mdlib/groupcoord.h"
-#include "mtop_util.h"
-#include "macros.h"
-#include "vec.h"
-#include "names.h"
-#include "network.h"
-#include "mdrun.h"
-#include "xvgr.h"
-#include "copyrite.h"
+#include "gromacs/topology/mtop_util.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/mdrun.h"
+#include "gromacs/fileio/xvgr.h"
+#include "gromacs/legacyheaders/copyrite.h"
#include "gromacs/fileio/confio.h"
#include "gromacs/timing/wallcycle.h"
#include "swapcoords.h"
+#include "gromacs/pbcutil/pbc.h"
+
static char *SwS = {"SWAP:"}; /**< For output that comes from the swap module */
static char *SwSEmpty = {" "}; /**< Placeholder for multi-line output */
static char* IonString[eIonNR] = {"anion", "cation" }; /**< Type of ion, used for verbose output */
}
else
{
- fprintf(stderr, "%s node %d: Inconsistency during ion compartmentalization. !inA: %d, !inB: %d, total ions %d\n",
+ fprintf(stderr, "%s rank %d: Inconsistency during ion compartmentalization. !inA: %d, !inB: %d, total ions %d\n",
SwS, cr->nodeid, not_in_comp[eCompA], not_in_comp[eCompB], iong->nat);
}
}
else
{
- fprintf(stderr, "%s node %d: %d atoms are in the ion group, but altogether %d have been assigned to the compartments.\n",
+ fprintf(stderr, "%s rank %d: %d atoms are in the ion group, but altogether %d have been assigned to the compartments.\n",
SwS, cr->nodeid, iong->nat, sum);
}
}
}
else
{
- fprintf(stderr, "%s node %d: Inconsistency during solvent compartmentalization. !inA: %d, !inB: %d, solvent atoms %d\n",
+ fprintf(stderr, "%s rank %d: Inconsistency during solvent compartmentalization. !inA: %d, !inB: %d, solvent atoms %d\n",
SwS, cr->nodeid, not_in_comp[eCompA], not_in_comp[eCompB], solg->nat);
}
}
}
else
{
- fprintf(stderr, "%s node %d: %d atoms in solvent group, but %d have been assigned to the compartments.\n",
+ fprintf(stderr, "%s rank %d: %d atoms in solvent group, but %d have been assigned to the compartments.\n",
SwS, cr->nodeid, solg->nat, sum);
}
}