* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out http://www.gromacs.org.
*/
+
+#include "repl_ex.h"
+
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <math.h>
-#include "repl_ex.h"
+
#include "network.h"
#include "gromacs/random/random.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/math/units.h"
#include "copyrite.h"
-#include "macros.h"
#include "gromacs/math/vec.h"
#include "names.h"
#include "domdec.h"
{
real *qall;
gmx_bool bDiff;
- int i, s;
+ int s;
snew(qall, ms->nsim);
qall[re->repl] = q;
const t_inputrec *ir,
int nst, int nex, int init_seed)
{
- real temp, pres;
+ real pres;
int i, j, k;
struct gmx_repl_ex *re;
gmx_bool bTemp;
real time)
{
int m, i, j, a, b, ap, bp, i0, i1, tmp;
- real ediff = 0, delta = 0, dpV = 0;
+ real delta = 0;
gmx_bool bPrint, bMultiEx;
gmx_bool *bEx = re->bEx;
real *prob = re->prob;
gmx_bool bEpot = FALSE;
gmx_bool bDLambda = FALSE;
gmx_bool bVol = FALSE;
- gmx_rng_t rng;
bMultiEx = (re->nex > 1); /* multiple exchanges at each state */
- fprintf(fplog, "Replica exchange at step " "%"GMX_PRId64 " time %g\n", step, time);
+ fprintf(fplog, "Replica exchange at step " "%" GMX_PRId64 " time %g\n", step, time);
if (re->bNPT)
{
t_state *state, gmx_enerdata_t *enerd,
t_state *state_local, gmx_int64_t step, real time)
{
- int i, j;
+ int j;
int replica_id = 0;
int exchange_partner;
int maxswap = 0;