}
}
-static void optimize_remd_parameters(FILE *fp, t_remd_data *d, int maxiter,
+static void optimize_remd_parameters(t_remd_data *d, int maxiter,
real tol)
{
real size, d2;
preprocess_remd(fp, &remd, cutoff, tref, ucut, bBack, Euf, Efu, Ei, t0, t1,
bSum, bDiscrete, nmult);
- optimize_remd_parameters(fp, &remd, maxiter, tol);
+ optimize_remd_parameters(&remd, maxiter, tol);
dump_remd_parameters(fp, &remd, opt2fn("-o", NFILE, fnm),
opt2fn_null("-o2", NFILE, fnm),
remd.nmask++;
}
sum_ft(&remd);
- optimize_remd_parameters(fp, &remd, maxiter, tol);
+ optimize_remd_parameters(&remd, maxiter, tol);
dump_remd_parameters(fp, &remd, "test1.xvg", NULL, NULL, NULL, NULL, skip, tref, oenv);
for (i = 0; (i < remd.nreplica); i++)
remd.nmask = remd.nreplica - remd.nmask;
sum_ft(&remd);
- optimize_remd_parameters(fp, &remd, maxiter, tol);
+ optimize_remd_parameters(&remd, maxiter, tol);
dump_remd_parameters(fp, &remd, "test2.xvg", NULL, NULL, NULL, NULL, skip, tref, oenv);
for (i = 0; (i < remd.nreplica); i++)
remd.nmask++;
}
sum_ft(&remd);
- optimize_remd_parameters(fp, &remd, maxiter, tol);
+ optimize_remd_parameters(&remd, maxiter, tol);
dump_remd_parameters(fp, &remd, "test1.xvg", NULL, NULL, NULL, NULL, skip, tref, oenv);
for (i = 0; (i < remd.nreplica); i++)
remd.nmask++;
}
sum_ft(&remd);
- optimize_remd_parameters(fp, &remd, maxiter, tol);
+ optimize_remd_parameters(&remd, maxiter, tol);
dump_remd_parameters(fp, &remd, "test1.xvg", NULL, NULL, NULL, NULL, skip, tref, oenv);
}
ffclose(fp);