t_mdebin *init_mdebin(ener_file_t fp_ene,
const gmx_mtop_t *mtop,
const t_inputrec *ir,
FILE *fp_dhdl)
{
const char *ener_nm[F_NRE];
static const char *vir_nm[] = {
"Vir-XX", "Vir-XY", "Vir-XZ",
"Vir-YX", "Vir-YY", "Vir-YZ",
"Vir-ZX", "Vir-ZY", "Vir-ZZ"
};
static const char *sv_nm[] = {
"ShakeVir-XX", "ShakeVir-XY", "ShakeVir-XZ",
"ShakeVir-YX", "ShakeVir-YY", "ShakeVir-YZ",
"ShakeVir-ZX", "ShakeVir-ZY", "ShakeVir-ZZ"
};
static const char *fv_nm[] = {
"ForceVir-XX", "ForceVir-XY", "ForceVir-XZ",
"ForceVir-YX", "ForceVir-YY", "ForceVir-YZ",
"ForceVir-ZX", "ForceVir-ZY", "ForceVir-ZZ"
};
static const char *pres_nm[] = {
"Pres-XX", "Pres-XY", "Pres-XZ",
"Pres-YX", "Pres-YY", "Pres-YZ",
"Pres-ZX", "Pres-ZY", "Pres-ZZ"
};
static const char *surft_nm[] = {
"#Surf*SurfTen"
};
static const char *mu_nm[] = {
"Mu-X", "Mu-Y", "Mu-Z"
};
static const char *vcos_nm[] = {
"2CosZ*Vel-X"
};
static const char *visc_nm[] = {
"1/Viscosity"
};
static const char *baro_nm[] = {
"Barostat"
};
char **grpnms;
const gmx_groups_t *groups;
char **gnm;
char buf[256];
const char *bufi;
t_mdebin *md;
int i, j, ni, nj, n, k, kk, ncon, nset;
gmx_bool bBHAM, b14;
snew(md, 1);
if (EI_DYNAMICS(ir->eI))
{
md->delta_t = ir->delta_t;
}
else
{
md->delta_t = 0;
}
groups = &mtop->groups;
bBHAM = (mtop->ffparams.functype[0] == F_BHAM);
b14 = (gmx_mtop_ftype_count(mtop, F_LJ14) > 0 ||
gmx_mtop_ftype_count(mtop, F_LJC14_Q) > 0);
ncon = gmx_mtop_ftype_count(mtop, F_CONSTR);
nset = gmx_mtop_ftype_count(mtop, F_SETTLE);
md->bConstr = (ncon > 0 || nset > 0);
md->bConstrVir = FALSE;
if (md->bConstr)
{
if (ncon > 0 && ir->eConstrAlg == econtLINCS)
{
md->nCrmsd = 1;
}
md->bConstrVir = (getenv("GMX_CONSTRAINTVIR") != NULL);
}
else
{
md->nCrmsd = 0;
}
/* Energy monitoring */
for (i = 0; i < egNR; i++)
{
md->bEInd[i] = FALSE;
}
for (i = 0; i < F_NRE; i++)
{
md->bEner[i] = FALSE;
if (i == F_LJ)
{
md->bEner[i] = !bBHAM;
}
else if (i == F_BHAM)
{
md->bEner[i] = bBHAM;
}
else if (i == F_EQM)
{
md->bEner[i] = ir->bQMMM;
}
else if (i == F_RF_EXCL)
{
md->bEner[i] = (EEL_RF(ir->coulombtype) && ir->cutoff_scheme == ecutsGROUP);
}
else if (i == F_COUL_RECIP)
{
md->bEner[i] = EEL_FULL(ir->coulombtype);
}
else if (i == F_LJ_RECIP)
{
md->bEner[i] = EVDW_PME(ir->vdwtype);
}
else if (i == F_LJ14)
{
md->bEner[i] = b14;
}
else if (i == F_COUL14)
{
md->bEner[i] = b14;
}
else if (i == F_LJC14_Q || i == F_LJC_PAIRS_NB)
{
md->bEner[i] = FALSE;
}
else if ((i == F_DVDL_COUL && ir->fepvals->separate_dvdl[efptCOUL]) ||
(i == F_DVDL_VDW && ir->fepvals->separate_dvdl[efptVDW]) ||
(i == F_DVDL_BONDED && ir->fepvals->separate_dvdl[efptBONDED]) ||
(i == F_DVDL_RESTRAINT && ir->fepvals->separate_dvdl[efptRESTRAINT]) ||
(i == F_DKDL && ir->fepvals->separate_dvdl[efptMASS]) ||
(i == F_DVDL && ir->fepvals->separate_dvdl[efptFEP]))
{
md->bEner[i] = (ir->efep != efepNO);
}
else if ((interaction_function[i].flags & IF_VSITE) ||
(i == F_CONSTR) || (i == F_CONSTRNC) || (i == F_SETTLE))
{
md->bEner[i] = FALSE;
}
else if ((i == F_COUL_SR) || (i == F_EPOT) || (i == F_PRES) || (i == F_EQM))
{
md->bEner[i] = TRUE;
}
else if ((i == F_GBPOL) && ir->implicit_solvent == eisGBSA)
{
md->bEner[i] = TRUE;
}
else if ((i == F_NPSOLVATION) && ir->implicit_solvent == eisGBSA && (ir->sa_algorithm != esaNO))
{
md->bEner[i] = TRUE;
}
else if ((i == F_GB12) || (i == F_GB13) || (i == F_GB14))
{
md->bEner[i] = FALSE;
}
else if ((i == F_ETOT) || (i == F_EKIN) || (i == F_TEMP))
{
md->bEner[i] = EI_DYNAMICS(ir->eI);
}
else if (i == F_DISPCORR || i == F_PDISPCORR)
{
md->bEner[i] = (ir->eDispCorr != edispcNO);
}
else if (i == F_DISRESVIOL)
{
md->bEner[i] = (gmx_mtop_ftype_count(mtop, F_DISRES) > 0);
}
else if (i == F_ORIRESDEV)
{
md->bEner[i] = (gmx_mtop_ftype_count(mtop, F_ORIRES) > 0);
}
else if (i == F_CONNBONDS)
{
md->bEner[i] = FALSE;
}
else if (i == F_COM_PULL)
{
md->bEner[i] = (ir->bPull && pull_have_potential(ir->pull_work));
}
else if (i == F_ECONSERVED)
{
md->bEner[i] = ((ir->etc == etcNOSEHOOVER || ir->etc == etcVRESCALE) &&
(ir->epc == epcNO || ir->epc == epcMTTK));
}
else
{
md->bEner[i] = (gmx_mtop_ftype_count(mtop, i) > 0);
}
}
md->f_nre = 0;
for (i = 0; i < F_NRE; i++)
{
if (md->bEner[i])
{
ener_nm[md->f_nre] = interaction_function[i].longname;
md->f_nre++;
}
}
md->epc = ir->epc;
md->bDiagPres = !TRICLINIC(ir->ref_p);
md->ref_p = (ir->ref_p[XX][XX]+ir->ref_p[YY][YY]+ir->ref_p[ZZ][ZZ])/DIM;
md->bTricl = TRICLINIC(ir->compress) || TRICLINIC(ir->deform);
md->bDynBox = inputrecDynamicBox(ir);
md->etc = ir->etc;
md->bNHC_trotter = inputrecNvtTrotter(ir);
md->bPrintNHChains = ir->bPrintNHChains;
md->bMTTK = (inputrecNptTrotter(ir) || inputrecNphTrotter(ir));
md->bMu = inputrecNeedMutot(ir);
md->ebin = mk_ebin();
/* Pass NULL for unit to let get_ebin_space determine the units
* for interaction_function[i].longname
*/
md->ie = get_ebin_space(md->ebin, md->f_nre, ener_nm, NULL);
if (md->nCrmsd)
{
/* This should be called directly after the call for md->ie,
* such that md->iconrmsd follows directly in the list.
*/
md->iconrmsd = get_ebin_space(md->ebin, md->nCrmsd, conrmsd_nm, "");
}
if (md->bDynBox)
{
md->ib = get_ebin_space(md->ebin,
md->bTricl ? NTRICLBOXS : NBOXS,
md->bTricl ? tricl_boxs_nm : boxs_nm,
unit_length);
md->ivol = get_ebin_space(md->ebin, 1, vol_nm, unit_volume);
md->idens = get_ebin_space(md->ebin, 1, dens_nm, unit_density_SI);
if (md->bDiagPres)
{
md->ipv = get_ebin_space(md->ebin, 1, pv_nm, unit_energy);
md->ienthalpy = get_ebin_space(md->ebin, 1, enthalpy_nm, unit_energy);
}
}
if (md->bConstrVir)
{
md->isvir = get_ebin_space(md->ebin, asize(sv_nm), sv_nm, unit_energy);
md->ifvir = get_ebin_space(md->ebin, asize(fv_nm), fv_nm, unit_energy);
}
md->ivir = get_ebin_space(md->ebin, asize(vir_nm), vir_nm, unit_energy);
md->ipres = get_ebin_space(md->ebin, asize(pres_nm), pres_nm, unit_pres_bar);
md->isurft = get_ebin_space(md->ebin, asize(surft_nm), surft_nm,
unit_surft_bar);
if (md->epc == epcPARRINELLORAHMAN || md->epc == epcMTTK)
{
md->ipc = get_ebin_space(md->ebin, md->bTricl ? 6 : 3,
boxvel_nm, unit_vel);
}
if (md->bMu)
{
md->imu = get_ebin_space(md->ebin, asize(mu_nm), mu_nm, unit_dipole_D);
}
if (ir->cos_accel != 0)
{
md->ivcos = get_ebin_space(md->ebin, asize(vcos_nm), vcos_nm, unit_vel);
md->ivisc = get_ebin_space(md->ebin, asize(visc_nm), visc_nm,
unit_invvisc_SI);
}
/* Energy monitoring */
for (i = 0; i < egNR; i++)
{
md->bEInd[i] = FALSE;
}
md->bEInd[egCOULSR] = TRUE;
md->bEInd[egLJSR ] = TRUE;
if (bBHAM)
{
md->bEInd[egLJSR] = FALSE;
md->bEInd[egBHAMSR] = TRUE;
}
if (b14)
{
md->bEInd[egLJ14] = TRUE;
md->bEInd[egCOUL14] = TRUE;
}
md->nEc = 0;
for (i = 0; (i < egNR); i++)
{
if (md->bEInd[i])
{
md->nEc++;
}
}
n = groups->grps[egcENER].nr;
md->nEg = n;
md->nE = (n*(n+1))/2;
snew(md->igrp, md->nE);
if (md->nE > 1)
{
n = 0;
snew(gnm, md->nEc);
for (k = 0; (k < md->nEc); k++)
{
snew(gnm[k], STRLEN);
}
for (i = 0; (i < groups->grps[egcENER].nr); i++)
{
ni = groups->grps[egcENER].nm_ind[i];
for (j = i; (j < groups->grps[egcENER].nr); j++)
{
nj = groups->grps[egcENER].nm_ind[j];
for (k = kk = 0; (k < egNR); k++)
{
if (md->bEInd[k])
{
sprintf(gnm[kk], "%s:%s-%s", egrp_nm[k],
*(groups->grpname[ni]), *(groups->grpname[nj]));
kk++;
}
}
md->igrp[n] = get_ebin_space(md->ebin, md->nEc,
(const char **)gnm, unit_energy);
n++;
}
}
for (k = 0; (k < md->nEc); k++)
{
sfree(gnm[k]);
}
sfree(gnm);
if (n != md->nE)
{
gmx_incons("Number of energy terms wrong");
}
}
md->nTC = groups->grps[egcTC].nr;
md->nNHC = ir->opts.nhchainlength; /* shorthand for number of NH chains */
if (md->bMTTK)
{
md->nTCP = 1; /* assume only one possible coupling system for barostat
for now */
}
else
{
md->nTCP = 0;
}
if (md->etc == etcNOSEHOOVER)
{
if (md->bNHC_trotter)
{
md->mde_n = 2*md->nNHC*md->nTC;
}
else
{
md->mde_n = 2*md->nTC;
}
if (md->epc == epcMTTK)
{
md->mdeb_n = 2*md->nNHC*md->nTCP;
}
}
else
{
md->mde_n = md->nTC;
md->mdeb_n = 0;
}
snew(md->tmp_r, md->mde_n);
snew(md->tmp_v, md->mde_n);
snew(md->grpnms, md->mde_n);
grpnms = md->grpnms;
for (i = 0; (i < md->nTC); i++)
{
ni = groups->grps[egcTC].nm_ind[i];
sprintf(buf, "T-%s", *(groups->grpname[ni]));
grpnms[i] = gmx_strdup(buf);
}
md->itemp = get_ebin_space(md->ebin, md->nTC, (const char **)grpnms,
unit_temp_K);
if (md->etc == etcNOSEHOOVER)
{
if (md->bPrintNHChains)
{
if (md->bNHC_trotter)
{
for (i = 0; (i < md->nTC); i++)
{
ni = groups->grps[egcTC].nm_ind[i];
bufi = *(groups->grpname[ni]);
for (j = 0; (j < md->nNHC); j++)
{
sprintf(buf, "Xi-%d-%s", j, bufi);
grpnms[2*(i*md->nNHC+j)] = gmx_strdup(buf);
sprintf(buf, "vXi-%d-%s", j, bufi);
grpnms[2*(i*md->nNHC+j)+1] = gmx_strdup(buf);
}
}
md->itc = get_ebin_space(md->ebin, md->mde_n,
(const char **)grpnms, unit_invtime);
if (md->bMTTK)
{
for (i = 0; (i < md->nTCP); i++)
{
bufi = baro_nm[0]; /* All barostat DOF's together for now. */
for (j = 0; (j < md->nNHC); j++)
{
sprintf(buf, "Xi-%d-%s", j, bufi);
grpnms[2*(i*md->nNHC+j)] = gmx_strdup(buf);
sprintf(buf, "vXi-%d-%s", j, bufi);
grpnms[2*(i*md->nNHC+j)+1] = gmx_strdup(buf);
}
}
md->itcb = get_ebin_space(md->ebin, md->mdeb_n,
(const char **)grpnms, unit_invtime);
}
}
else
{
for (i = 0; (i < md->nTC); i++)
{
ni = groups->grps[egcTC].nm_ind[i];
bufi = *(groups->grpname[ni]);
sprintf(buf, "Xi-%s", bufi);
grpnms[2*i] = gmx_strdup(buf);
sprintf(buf, "vXi-%s", bufi);
grpnms[2*i+1] = gmx_strdup(buf);
}
md->itc = get_ebin_space(md->ebin, md->mde_n,
(const char **)grpnms, unit_invtime);
}
}
}
else if (md->etc == etcBERENDSEN || md->etc == etcYES ||
md->etc == etcVRESCALE)
{
for (i = 0; (i < md->nTC); i++)
{
ni = groups->grps[egcTC].nm_ind[i];
sprintf(buf, "Lamb-%s", *(groups->grpname[ni]));
grpnms[i] = gmx_strdup(buf);
}
md->itc = get_ebin_space(md->ebin, md->mde_n, (const char **)grpnms, "");
}
sfree(grpnms);
md->nU = groups->grps[egcACC].nr;
if (md->nU > 1)
{
snew(grpnms, 3*md->nU);
for (i = 0; (i < md->nU); i++)
{
ni = groups->grps[egcACC].nm_ind[i];
sprintf(buf, "Ux-%s", *(groups->grpname[ni]));
grpnms[3*i+XX] = gmx_strdup(buf);
sprintf(buf, "Uy-%s", *(groups->grpname[ni]));
grpnms[3*i+YY] = gmx_strdup(buf);
sprintf(buf, "Uz-%s", *(groups->grpname[ni]));
grpnms[3*i+ZZ] = gmx_strdup(buf);
}
md->iu = get_ebin_space(md->ebin, 3*md->nU, (const char **)grpnms, unit_vel);
sfree(grpnms);
}
if (fp_ene)
{
do_enxnms(fp_ene, &md->ebin->nener, &md->ebin->enm);
}
md->print_grpnms = NULL;
/* check whether we're going to write dh histograms */
md->dhc = NULL;
if (ir->fepvals->separate_dhdl_file == esepdhdlfileNO)
{
/* Currently dh histograms are only written with dynamics */
if (EI_DYNAMICS(ir->eI))
{
snew(md->dhc, 1);
mde_delta_h_coll_init(md->dhc, ir);
}
md->fp_dhdl = NULL;
snew(md->dE, ir->fepvals->n_lambda);
}
else
{
md->fp_dhdl = fp_dhdl;
snew(md->dE, ir->fepvals->n_lambda);
}
if (ir->bSimTemp)
{
int i;
snew(md->temperatures, ir->fepvals->n_lambda);
for (i = 0; i < ir->fepvals->n_lambda; i++)
{
md->temperatures[i] = ir->simtempvals->temperatures[i];
}
}
return md;
}
void set_state_entries(t_state *state, const t_inputrec *ir)
{
/* The entries in the state in the tpx file might not correspond
* with what is needed, so we correct this here.
*/
state->flags = 0;
if (ir->efep != efepNO || ir->bExpanded)
{
state->flags |= (1<<estLAMBDA);
state->flags |= (1<<estFEPSTATE);
}
state->flags |= (1<<estX);
if (state->lambda == NULL)
{
snew(state->lambda, efptNR);
}
if (state->x == NULL)
{
/* We need to allocate one element extra, since we might use
* (unaligned) 4-wide SIMD loads to access rvec entries.
*/
snew(state->x, state->nalloc + 1);
}
if (EI_DYNAMICS(ir->eI))
{
state->flags |= (1<<estV);
if (state->v == NULL)
{
snew(state->v, state->nalloc + 1);
}
}
if (ir->eI == eiCG)
{
state->flags |= (1<<estCGP);
if (state->cg_p == NULL)
{
/* cg_p is not stored in the tpx file, so we need to allocate it */
snew(state->cg_p, state->nalloc + 1);
}
}
state->nnhpres = 0;
if (ir->ePBC != epbcNONE)
{
state->flags |= (1<<estBOX);
if (inputrecPreserveShape(ir))
{
state->flags |= (1<<estBOX_REL);
}
if ((ir->epc == epcPARRINELLORAHMAN) || (ir->epc == epcMTTK))
{
state->flags |= (1<<estBOXV);
}
if (ir->epc != epcNO)
{
if (inputrecNptTrotter(ir) || (inputrecNphTrotter(ir)))
{
state->nnhpres = 1;
state->flags |= (1<<estNHPRES_XI);
state->flags |= (1<<estNHPRES_VXI);
state->flags |= (1<<estSVIR_PREV);
state->flags |= (1<<estFVIR_PREV);
state->flags |= (1<<estVETA);
state->flags |= (1<<estVOL0);
}
else
{
state->flags |= (1<<estPRES_PREV);
}
}
}
if (ir->etc == etcNOSEHOOVER)
{
state->flags |= (1<<estNH_XI);
state->flags |= (1<<estNH_VXI);
}
if (ir->etc == etcVRESCALE)
{
state->flags |= (1<<estTC_INT);
}
init_gtc_state(state, state->ngtc, state->nnhpres, ir->opts.nhchainlength); /* allocate the space for nose-hoover chains */
init_ekinstate(&state->ekinstate, ir);
snew(state->enerhist, 1);
init_energyhistory(state->enerhist);
init_df_history(&state->dfhist, ir->fepvals->n_lambda);
state->swapstate.eSwapCoords = ir->eSwapCoords;
}
void get_enx_state(const char *fn, real t, const gmx_groups_t *groups, t_inputrec *ir,
t_state *state)
{
/* Should match the names in mdebin.c */
static const char *boxvel_nm[] = {
"Box-Vel-XX", "Box-Vel-YY", "Box-Vel-ZZ",
"Box-Vel-YX", "Box-Vel-ZX", "Box-Vel-ZY"
};
static const char *baro_nm[] = {
"Barostat"
};
int ind0[] = { XX, YY, ZZ, YY, ZZ, ZZ };
int ind1[] = { XX, YY, ZZ, XX, XX, YY };
int nre, nfr, i, j, ni, npcoupl;
char buf[STRLEN];
const char *bufi;
gmx_enxnm_t *enm = NULL;
t_enxframe *fr;
ener_file_t in;
in = open_enx(fn, "r");
do_enxnms(in, &nre, &enm);
snew(fr, 1);
nfr = 0;
while ((nfr == 0 || fr->t != t) && do_enx(in, fr))
{
nfr++;
}
close_enx(in);
fprintf(stderr, "\n");
if (nfr == 0 || fr->t != t)
{
gmx_fatal(FARGS, "Could not find frame with time %f in '%s'", t, fn);
}
npcoupl = TRICLINIC(ir->compress) ? 6 : 3;
if (ir->epc == epcPARRINELLORAHMAN)
{
clear_mat(state->boxv);
for (i = 0; i < npcoupl; i++)
{
state->boxv[ind0[i]][ind1[i]] =
find_energy(boxvel_nm[i], nre, enm, fr);
}
fprintf(stderr, "\nREAD %d BOX VELOCITIES FROM %s\n\n", npcoupl, fn);
}
if (ir->etc == etcNOSEHOOVER)
{
char cns[20];
cns[0] = '\0';
for (i = 0; i < state->ngtc; i++)
{
ni = groups->grps[egcTC].nm_ind[i];
bufi = *(groups->grpname[ni]);
for (j = 0; (j < state->nhchainlength); j++)
{
if (inputrecNvtTrotter(ir))
{
sprintf(cns, "-%d", j);
}
sprintf(buf, "Xi%s-%s", cns, bufi);
state->nosehoover_xi[i] = find_energy(buf, nre, enm, fr);
sprintf(buf, "vXi%s-%s", cns, bufi);
state->nosehoover_vxi[i] = find_energy(buf, nre, enm, fr);
}
}
fprintf(stderr, "\nREAD %d NOSE-HOOVER Xi chains FROM %s\n\n", state->ngtc, fn);
if (inputrecNptTrotter(ir) || inputrecNphTrotter(ir))
{
for (i = 0; i < state->nnhpres; i++)
{
bufi = baro_nm[0]; /* All barostat DOF's together for now */
for (j = 0; (j < state->nhchainlength); j++)
{
sprintf(buf, "Xi-%d-%s", j, bufi);
state->nhpres_xi[i] = find_energy(buf, nre, enm, fr);
sprintf(buf, "vXi-%d-%s", j, bufi);
state->nhpres_vxi[i] = find_energy(buf, nre, enm, fr);
}
}
fprintf(stderr, "\nREAD %d NOSE-HOOVER BAROSTAT Xi chains FROM %s\n\n", state->nnhpres, fn);
}
}
free_enxnms(nre, enm);
free_enxframe(fr);
sfree(fr);
}
extern int ExpandedEnsembleDynamics(FILE *log, t_inputrec *ir, gmx_enerdata_t *enerd,
t_state *state, t_extmass *MassQ, int fep_state, df_history_t *dfhist,
gmx_int64_t step,
rvec *v, t_mdatoms *mdatoms)
/* Note that the state variable is only needed for simulated tempering, not
Hamiltonian expanded ensemble. May be able to remove it after integrator refactoring. */
{
real *pfep_lamee, *scaled_lamee, *weighted_lamee;
double *p_k;
int i, nlim, lamnew, totalsamples;
real oneovert, maxscaled = 0, maxweighted = 0;
t_expanded *expand;
t_simtemp *simtemp;
gmx_bool bIfReset, bSwitchtoOneOverT, bDoneEquilibrating = FALSE;
expand = ir->expandedvals;
simtemp = ir->simtempvals;
nlim = ir->fepvals->n_lambda;
snew(scaled_lamee, nlim);
snew(weighted_lamee, nlim);
snew(pfep_lamee, nlim);
snew(p_k, nlim);
/* update the count at the current lambda*/
dfhist->n_at_lam[fep_state]++;
/* need to calculate the PV term somewhere, but not needed here? Not until there's a lambda state that's
pressure controlled.*/
/*
pVTerm = 0;
where does this PV term go?
for (i=0;i<nlim;i++)
{
fep_lamee[i] += pVTerm;
}
*/
/* determine the minimum value to avoid overflow. Probably a better way to do this */
/* we don't need to include the pressure term, since the volume is the same between the two.
is there some term we are neglecting, however? */
if (ir->efep != efepNO)
{
for (i = 0; i < nlim; i++)
{
if (ir->bSimTemp)
{
/* Note -- this assumes no mass changes, since kinetic energy is not added . . . */
scaled_lamee[i] = (enerd->enerpart_lambda[i+1]-enerd->enerpart_lambda[0])/(simtemp->temperatures[i]*BOLTZ)
+ enerd->term[F_EPOT]*(1.0/(simtemp->temperatures[i])- 1.0/(simtemp->temperatures[fep_state]))/BOLTZ;
}
else
{
scaled_lamee[i] = (enerd->enerpart_lambda[i+1]-enerd->enerpart_lambda[0])/(expand->mc_temp*BOLTZ);
/* mc_temp is currently set to the system reft unless otherwise defined */
}
/* save these energies for printing, so they don't get overwritten by the next step */
/* they aren't overwritten in the non-free energy case, but we always print with these
for simplicity */
}
}
else
{
if (ir->bSimTemp)
{
for (i = 0; i < nlim; i++)
{
scaled_lamee[i] = enerd->term[F_EPOT]*(1.0/simtemp->temperatures[i] - 1.0/simtemp->temperatures[fep_state])/BOLTZ;
}
}
}
for (i = 0; i < nlim; i++)
{
pfep_lamee[i] = scaled_lamee[i];
weighted_lamee[i] = dfhist->sum_weights[i] - scaled_lamee[i];
if (i == 0)
{
maxscaled = scaled_lamee[i];
maxweighted = weighted_lamee[i];
}
else
{
if (scaled_lamee[i] > maxscaled)
{
maxscaled = scaled_lamee[i];
}
if (weighted_lamee[i] > maxweighted)
{
maxweighted = weighted_lamee[i];
}
}
}
for (i = 0; i < nlim; i++)
{
scaled_lamee[i] -= maxscaled;
weighted_lamee[i] -= maxweighted;
}
/* update weights - we decide whether or not to actually do this inside */
bDoneEquilibrating = UpdateWeights(nlim, expand, dfhist, fep_state, scaled_lamee, weighted_lamee, step);
if (bDoneEquilibrating)
{
if (log)
{
fprintf(log, "\nStep %d: Weights have equilibrated, using criteria: %s\n", (int)step, elmceq_names[expand->elmceq]);
}
}
lamnew = ChooseNewLambda(nlim, expand, dfhist, fep_state, weighted_lamee, p_k,
ir->expandedvals->lmc_seed, step);
/* if using simulated tempering, we need to adjust the temperatures */
if (ir->bSimTemp && (lamnew != fep_state)) /* only need to change the temperatures if we change the state */
{
int i, j, n, d;
real *buf_ngtc;
real told;
int nstart, nend, gt;
snew(buf_ngtc, ir->opts.ngtc);
for (i = 0; i < ir->opts.ngtc; i++)
{
if (ir->opts.ref_t[i] > 0)
{
told = ir->opts.ref_t[i];
ir->opts.ref_t[i] = simtemp->temperatures[lamnew];
buf_ngtc[i] = std::sqrt(ir->opts.ref_t[i]/told); /* using the buffer as temperature scaling */
}
}
/* we don't need to manipulate the ekind information, as it isn't due to be reset until the next step anyway */
nstart = 0;
nend = mdatoms->homenr;
for (n = nstart; n < nend; n++)
{
gt = 0;
if (mdatoms->cTC)
{
gt = mdatoms->cTC[n];
}
for (d = 0; d < DIM; d++)
{
v[n][d] *= buf_ngtc[gt];
}
}
if (inputrecNptTrotter(ir) || inputrecNphTrotter(ir) || inputrecNvtTrotter(ir))
{
/* we need to recalculate the masses if the temperature has changed */
init_npt_masses(ir, state, MassQ, FALSE);
for (i = 0; i < state->nnhpres; i++)
{
for (j = 0; j < ir->opts.nhchainlength; j++)
{
state->nhpres_vxi[i+j] *= buf_ngtc[i];
}
}
for (i = 0; i < ir->opts.ngtc; i++)
{
for (j = 0; j < ir->opts.nhchainlength; j++)
{
state->nosehoover_vxi[i+j] *= buf_ngtc[i];
}
}
}
sfree(buf_ngtc);
}
/* now check on the Wang-Landau updating critera */
if (EWL(expand->elamstats))
{
bSwitchtoOneOverT = FALSE;
if (expand->bWLoneovert)
{
totalsamples = 0;
for (i = 0; i < nlim; i++)
{
totalsamples += dfhist->n_at_lam[i];
}
oneovert = (1.0*nlim)/totalsamples;
/* oneovert has decreasd by a bit since last time, so we actually make sure its within one of this number */
/* switch to 1/t incrementing when wl_delta has decreased at least once, and wl_delta is now less than 1/t */
if ((dfhist->wl_delta <= ((totalsamples)/(totalsamples-1.00001))*oneovert) &&
(dfhist->wl_delta < expand->init_wl_delta))
{
bSwitchtoOneOverT = TRUE;
}
}
if (bSwitchtoOneOverT)
{
dfhist->wl_delta = oneovert; /* now we reduce by this each time, instead of only at flatness */
}
else
{
bIfReset = CheckHistogramRatios(nlim, dfhist->wl_histo, expand->wl_ratio);
if (bIfReset)
{
for (i = 0; i < nlim; i++)
{
dfhist->wl_histo[i] = 0;
}
dfhist->wl_delta *= expand->wl_scale;
if (log)
{
fprintf(log, "\nStep %d: weights are now:", (int)step);
for (i = 0; i < nlim; i++)
{
fprintf(log, " %.5f", dfhist->sum_weights[i]);
}
fprintf(log, "\n");
}
}
}
}
sfree(pfep_lamee);
sfree(scaled_lamee);
sfree(weighted_lamee);
sfree(p_k);
return lamnew;
}
void set_state_entries(t_state *state, const t_inputrec *ir)
{
/* The entries in the state in the tpx file might not correspond
* with what is needed, so we correct this here.
*/
state->flags = 0;
if (ir->efep != efepNO || ir->bExpanded)
{
state->flags |= (1<<estLAMBDA);
state->flags |= (1<<estFEPSTATE);
}
state->flags |= (1<<estX);
state->lambda.resize(efptNR);
GMX_RELEASE_ASSERT(state->x.size() >= static_cast<unsigned int>(state->natoms), "We should start a run with an initialized state->x");
if (EI_DYNAMICS(ir->eI))
{
state->flags |= (1<<estV);
state->v.resize(state->natoms + 1);
}
if (ir->eI == eiCG)
{
state->flags |= (1<<estCGP);
/* cg_p is not stored in the tpx file, so we need to allocate it */
state->cg_p.resize(state->natoms + 1);
}
state->nnhpres = 0;
if (ir->ePBC != epbcNONE)
{
state->flags |= (1<<estBOX);
if (inputrecPreserveShape(ir))
{
state->flags |= (1<<estBOX_REL);
}
if ((ir->epc == epcPARRINELLORAHMAN) || (ir->epc == epcMTTK))
{
state->flags |= (1<<estBOXV);
state->flags |= (1<<estPRES_PREV);
}
if (inputrecNptTrotter(ir) || (inputrecNphTrotter(ir)))
{
state->nnhpres = 1;
state->flags |= (1<<estNHPRES_XI);
state->flags |= (1<<estNHPRES_VXI);
state->flags |= (1<<estSVIR_PREV);
state->flags |= (1<<estFVIR_PREV);
state->flags |= (1<<estVETA);
state->flags |= (1<<estVOL0);
}
}
if (ir->etc == etcNOSEHOOVER)
{
state->flags |= (1<<estNH_XI);
state->flags |= (1<<estNH_VXI);
}
if (ir->etc == etcVRESCALE)
{
state->flags |= (1<<estTC_INT);
}
init_gtc_state(state, state->ngtc, state->nnhpres, ir->opts.nhchainlength); /* allocate the space for nose-hoover chains */
init_ekinstate(&state->ekinstate, ir);
if (ir->bExpanded)
{
snew(state->dfhist, 1);
init_df_history(state->dfhist, ir->fepvals->n_lambda);
}
if (ir->eSwapCoords != eswapNO)
{
if (state->swapstate == NULL)
{
snew(state->swapstate, 1);
}
state->swapstate->eSwapCoords = ir->eSwapCoords;
}
}