static void predict_shells(FILE *fplog, rvec x[], rvec v[], real dt,
int ns, t_shell s[],
real mass[], gmx_mtop_t *mtop, gmx_bool bInit)
{
int i, m, s1, n1, n2, n3;
real dt_1, dt_2, dt_3, fudge, tm, m1, m2, m3;
rvec *ptr;
gmx_mtop_atomlookup_t alook = NULL;
t_atom *atom;
if (mass == NULL)
{
alook = gmx_mtop_atomlookup_init(mtop);
}
/* We introduce a fudge factor for performance reasons: with this choice
* the initial force on the shells is about a factor of two lower than
* without
*/
fudge = 1.0;
if (bInit)
{
if (fplog)
{
fprintf(fplog, "RELAX: Using prediction for initial shell placement\n");
}
ptr = x;
dt_1 = 1;
}
else
{
ptr = v;
dt_1 = fudge*dt;
}
for (i = 0; (i < ns); i++)
{
s1 = s[i].shell;
if (bInit)
{
clear_rvec(x[s1]);
}
switch (s[i].nnucl)
{
case 1:
n1 = s[i].nucl1;
for (m = 0; (m < DIM); m++)
{
x[s1][m] += ptr[n1][m]*dt_1;
}
break;
case 2:
n1 = s[i].nucl1;
n2 = s[i].nucl2;
if (mass)
{
m1 = mass[n1];
m2 = mass[n2];
}
else
{
/* Not the correct masses with FE, but it is just a prediction... */
m1 = atom[n1].m;
m2 = atom[n2].m;
}
tm = dt_1/(m1+m2);
for (m = 0; (m < DIM); m++)
{
x[s1][m] += (m1*ptr[n1][m]+m2*ptr[n2][m])*tm;
}
break;
case 3:
n1 = s[i].nucl1;
n2 = s[i].nucl2;
n3 = s[i].nucl3;
if (mass)
{
m1 = mass[n1];
m2 = mass[n2];
m3 = mass[n3];
}
else
{
/* Not the correct masses with FE, but it is just a prediction... */
gmx_mtop_atomnr_to_atom(alook, n1, &atom);
m1 = atom->m;
gmx_mtop_atomnr_to_atom(alook, n2, &atom);
m2 = atom->m;
gmx_mtop_atomnr_to_atom(alook, n3, &atom);
m3 = atom->m;
}
tm = dt_1/(m1+m2+m3);
for (m = 0; (m < DIM); m++)
{
x[s1][m] += (m1*ptr[n1][m]+m2*ptr[n2][m]+m3*ptr[n3][m])*tm;
}
break;
default:
gmx_fatal(FARGS, "Shell %d has %d nuclei!", i, s[i].nnucl);
}
}
if (mass == NULL)
{
gmx_mtop_atomlookup_destroy(alook);
}
}
void atoms2md(const gmx_mtop_t *mtop, const t_inputrec *ir,
int nindex, const int *index,
int homenr,
t_mdatoms *md)
{
gmx_bool bLJPME;
gmx_mtop_atomlookup_t alook;
int i;
const t_grpopts *opts;
const gmx_groups_t *groups;
int nthreads gmx_unused;
const real oneOverSix = 1.0 / 6.0;
bLJPME = EVDW_PME(ir->vdwtype);
opts = &ir->opts;
groups = &mtop->groups;
/* Index==NULL indicates no DD (unless we have a DD node with no
* atoms), so also check for homenr. This should be
* signaled properly with an extra parameter or nindex==-1.
*/
if (index == NULL && (homenr > 0))
{
md->nr = mtop->natoms;
}
else
{
md->nr = nindex;
}
if (md->nr > md->nalloc)
{
md->nalloc = over_alloc_dd(md->nr);
if (md->nMassPerturbed)
{
srenew(md->massA, md->nalloc);
srenew(md->massB, md->nalloc);
}
srenew(md->massT, md->nalloc);
srenew(md->invmass, md->nalloc);
srenew(md->chargeA, md->nalloc);
srenew(md->typeA, md->nalloc);
if (md->nPerturbed)
{
srenew(md->chargeB, md->nalloc);
srenew(md->typeB, md->nalloc);
}
if (bLJPME)
{
srenew(md->sqrt_c6A, md->nalloc);
srenew(md->sigmaA, md->nalloc);
srenew(md->sigma3A, md->nalloc);
if (md->nPerturbed)
{
srenew(md->sqrt_c6B, md->nalloc);
srenew(md->sigmaB, md->nalloc);
srenew(md->sigma3B, md->nalloc);
}
}
srenew(md->ptype, md->nalloc);
if (opts->ngtc > 1)
{
srenew(md->cTC, md->nalloc);
/* We always copy cTC with domain decomposition */
}
srenew(md->cENER, md->nalloc);
if (opts->ngacc > 1)
{
srenew(md->cACC, md->nalloc);
}
if (opts->nFreeze &&
(opts->ngfrz > 1 ||
opts->nFreeze[0][XX] || opts->nFreeze[0][YY] || opts->nFreeze[0][ZZ]))
{
srenew(md->cFREEZE, md->nalloc);
}
if (md->bVCMgrps)
{
srenew(md->cVCM, md->nalloc);
}
if (md->bOrires)
{
srenew(md->cORF, md->nalloc);
}
if (md->nPerturbed)
{
srenew(md->bPerturbed, md->nalloc);
}
/* Note that these user t_mdatoms array pointers are NULL
* when there is only one group present.
* Therefore, when adding code, the user should use something like:
* gprnrU1 = (md->cU1==NULL ? 0 : md->cU1[localatindex])
*/
if (mtop->groups.grpnr[egcUser1] != NULL)
{
srenew(md->cU1, md->nalloc);
}
if (mtop->groups.grpnr[egcUser2] != NULL)
{
srenew(md->cU2, md->nalloc);
}
if (ir->bQMMM)
{
srenew(md->bQM, md->nalloc);
}
if (ir->bAdress)
{
srenew(md->wf, md->nalloc);
srenew(md->tf_table_index, md->nalloc);
}
}
alook = gmx_mtop_atomlookup_init(mtop);
// cppcheck-suppress unreadVariable
nthreads = gmx_omp_nthreads_get(emntDefault);
#pragma omp parallel for num_threads(nthreads) schedule(static)
for (i = 0; i < md->nr; i++)
{
try
{
int g, ag;
real mA, mB, fac;
real c6, c12;
t_atom *atom;
if (index == NULL)
{
ag = i;
}
else
{
ag = index[i];
}
gmx_mtop_atomnr_to_atom(alook, ag, &atom);
if (md->cFREEZE)
{
md->cFREEZE[i] = ggrpnr(groups, egcFREEZE, ag);
}
if (EI_ENERGY_MINIMIZATION(ir->eI))
{
/* Displacement is proportional to F, masses used for constraints */
mA = 1.0;
mB = 1.0;
}
else if (ir->eI == eiBD)
{
/* With BD the physical masses are irrelevant.
* To keep the code simple we use most of the normal MD code path
* for BD. Thus for constraining the masses should be proportional
* to the friction coefficient. We set the absolute value such that
* m/2<(dx/dt)^2> = m/2*2kT/fric*dt = kT/2 => m=fric*dt/2
* Then if we set the (meaningless) velocity to v=dx/dt, we get the
* correct kinetic energy and temperature using the usual code path.
* Thus with BD v*dt will give the displacement and the reported
* temperature can signal bad integration (too large time step).
*/
if (ir->bd_fric > 0)
{
mA = 0.5*ir->bd_fric*ir->delta_t;
mB = 0.5*ir->bd_fric*ir->delta_t;
}
else
{
/* The friction coefficient is mass/tau_t */
fac = ir->delta_t/opts->tau_t[md->cTC ? groups->grpnr[egcTC][ag] : 0];
mA = 0.5*atom->m*fac;
mB = 0.5*atom->mB*fac;
}
}
else
{
mA = atom->m;
mB = atom->mB;
}
if (md->nMassPerturbed)
{
md->massA[i] = mA;
md->massB[i] = mB;
}
md->massT[i] = mA;
if (mA == 0.0)
{
md->invmass[i] = 0;
}
else if (md->cFREEZE)
{
g = md->cFREEZE[i];
if (opts->nFreeze[g][XX] && opts->nFreeze[g][YY] && opts->nFreeze[g][ZZ])
{
/* Set the mass of completely frozen particles to ALMOST_ZERO iso 0
* to avoid div by zero in lincs or shake.
* Note that constraints can still move a partially frozen particle.
*/
md->invmass[i] = ALMOST_ZERO;
}
else
{
md->invmass[i] = 1.0/mA;
}
}
else
{
md->invmass[i] = 1.0/mA;
}
md->chargeA[i] = atom->q;
md->typeA[i] = atom->type;
if (bLJPME)
{
c6 = mtop->ffparams.iparams[atom->type*(mtop->ffparams.atnr+1)].lj.c6;
c12 = mtop->ffparams.iparams[atom->type*(mtop->ffparams.atnr+1)].lj.c12;
md->sqrt_c6A[i] = sqrt(c6);
if (c6 == 0.0 || c12 == 0)
{
md->sigmaA[i] = 1.0;
}
else
{
md->sigmaA[i] = pow(c12/c6, oneOverSix);
}
md->sigma3A[i] = 1/(md->sigmaA[i]*md->sigmaA[i]*md->sigmaA[i]);
}
if (md->nPerturbed)
{
md->bPerturbed[i] = PERTURBED(*atom);
md->chargeB[i] = atom->qB;
md->typeB[i] = atom->typeB;
if (bLJPME)
{
c6 = mtop->ffparams.iparams[atom->typeB*(mtop->ffparams.atnr+1)].lj.c6;
c12 = mtop->ffparams.iparams[atom->typeB*(mtop->ffparams.atnr+1)].lj.c12;
md->sqrt_c6B[i] = sqrt(c6);
if (c6 == 0.0 || c12 == 0)
{
md->sigmaB[i] = 1.0;
}
else
{
md->sigmaB[i] = pow(c12/c6, oneOverSix);
}
md->sigma3B[i] = 1/(md->sigmaB[i]*md->sigmaB[i]*md->sigmaB[i]);
}
}
md->ptype[i] = atom->ptype;
if (md->cTC)
{
md->cTC[i] = groups->grpnr[egcTC][ag];
}
md->cENER[i] =
(groups->grpnr[egcENER] ? groups->grpnr[egcENER][ag] : 0);
if (md->cACC)
{
md->cACC[i] = groups->grpnr[egcACC][ag];
}
if (md->cVCM)
{
md->cVCM[i] = groups->grpnr[egcVCM][ag];
}
if (md->cORF)
{
md->cORF[i] = groups->grpnr[egcORFIT][ag];
}
if (md->cU1)
{
md->cU1[i] = groups->grpnr[egcUser1][ag];
}
if (md->cU2)
{
md->cU2[i] = groups->grpnr[egcUser2][ag];
}
if (ir->bQMMM)
{
if (groups->grpnr[egcQMMM] == 0 ||
groups->grpnr[egcQMMM][ag] < groups->grps[egcQMMM].nr-1)
{
md->bQM[i] = TRUE;
}
else
{
md->bQM[i] = FALSE;
}
}
/* Initialize AdResS weighting functions to adressw */
if (ir->bAdress)
{
md->wf[i] = 1.0;
/* if no tf table groups specified, use default table */
md->tf_table_index[i] = DEFAULT_TF_TABLE;
if (ir->adress->n_tf_grps > 0)
{
/* if tf table groups specified, tf is only applied to thoose energy groups*/
md->tf_table_index[i] = NO_TF_TABLE;
/* check wether atom is in one of the relevant energy groups and assign a table index */
for (g = 0; g < ir->adress->n_tf_grps; g++)
{
if (md->cENER[i] == ir->adress->tf_table_index[g])
{
md->tf_table_index[i] = g;
}
}
}
}
}
GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
}
gmx_mtop_atomlookup_destroy(alook);
md->homenr = homenr;
md->lambda = 0;
}
static void clust_size(const char *ndx, const char *trx, const char *xpm,
const char *xpmw, const char *ncl, const char *acl,
const char *mcl, const char *histo, const char *tempf,
const char *mcn, gmx_bool bMol, gmx_bool bPBC, const char *tpr,
real cut, int nskip, int nlevels,
t_rgb rmid, t_rgb rhi, int ndf,
const output_env_t oenv)
{
FILE *fp, *gp, *hp, *tp;
atom_id *index = NULL;
int nindex, natoms;
t_trxstatus *status;
rvec *x = NULL, *v = NULL, dx;
t_pbc pbc;
char *gname;
char timebuf[32];
gmx_bool bSame, bTPRwarn = TRUE;
/* Topology stuff */
t_trxframe fr;
t_tpxheader tpxh;
gmx_mtop_t *mtop = NULL;
int ePBC = -1;
t_block *mols = NULL;
gmx_mtop_atomlookup_t alook;
t_atom *atom;
int version, generation, ii, jj;
real temp, tfac;
/* Cluster size distribution (matrix) */
real **cs_dist = NULL;
real tf, dx2, cut2, *t_x = NULL, *t_y, cmid, cmax, cav, ekin;
int i, j, k, ai, aj, ci, cj, nframe, nclust, n_x, max_size = 0;
int *clust_index, *clust_size, max_clust_size, max_clust_ind, nav, nhisto;
t_rgb rlo = { 1.0, 1.0, 1.0 };
clear_trxframe(&fr, TRUE);
sprintf(timebuf, "Time (%s)", output_env_get_time_unit(oenv));
tf = output_env_get_time_factor(oenv);
fp = xvgropen(ncl, "Number of clusters", timebuf, "N", oenv);
gp = xvgropen(acl, "Average cluster size", timebuf, "#molecules", oenv);
hp = xvgropen(mcl, "Max cluster size", timebuf, "#molecules", oenv);
tp = xvgropen(tempf, "Temperature of largest cluster", timebuf, "T (K)",
oenv);
if (!read_first_frame(oenv, &status, trx, &fr, TRX_NEED_X | TRX_READ_V))
{
gmx_file(trx);
}
natoms = fr.natoms;
x = fr.x;
if (tpr)
{
snew(mtop, 1);
read_tpxheader(tpr, &tpxh, TRUE, &version, &generation);
if (tpxh.natoms != natoms)
{
gmx_fatal(FARGS, "tpr (%d atoms) and trajectory (%d atoms) do not match!",
tpxh.natoms, natoms);
}
ePBC = read_tpx(tpr, NULL, NULL, &natoms, NULL, NULL, mtop);
}
if (ndf <= -1)
{
tfac = 1;
}
else
{
tfac = ndf/(3.0*natoms);
}
if (bMol)
{
if (ndx)
{
printf("Using molecules rather than atoms. Not reading index file %s\n",
ndx);
}
GMX_RELEASE_ASSERT(mtop != NULL, "Trying to access mtop->mols from NULL mtop pointer");
mols = &(mtop->mols);
/* Make dummy index */
nindex = mols->nr;
snew(index, nindex);
for (i = 0; (i < nindex); i++)
{
index[i] = i;
}
gname = gmx_strdup("mols");
}
else
{
rd_index(ndx, 1, &nindex, &index, &gname);
}
alook = gmx_mtop_atomlookup_init(mtop);
snew(clust_index, nindex);
snew(clust_size, nindex);
cut2 = cut*cut;
nframe = 0;
n_x = 0;
snew(t_y, nindex);
for (i = 0; (i < nindex); i++)
{
t_y[i] = i+1;
}
max_clust_size = 1;
max_clust_ind = -1;
do
{
if ((nskip == 0) || ((nskip > 0) && ((nframe % nskip) == 0)))
{
if (bPBC)
{
set_pbc(&pbc, ePBC, fr.box);
}
max_clust_size = 1;
max_clust_ind = -1;
/* Put all atoms/molecules in their own cluster, with size 1 */
for (i = 0; (i < nindex); i++)
{
/* Cluster index is indexed with atom index number */
clust_index[i] = i;
/* Cluster size is indexed with cluster number */
clust_size[i] = 1;
}
/* Loop over atoms */
for (i = 0; (i < nindex); i++)
{
ai = index[i];
ci = clust_index[i];
/* Loop over atoms (only half a matrix) */
for (j = i+1; (j < nindex); j++)
{
cj = clust_index[j];
/* If they are not in the same cluster already */
if (ci != cj)
{
aj = index[j];
/* Compute distance */
if (bMol)
{
GMX_RELEASE_ASSERT(mols != NULL, "Cannot access index[] from NULL mols pointer");
bSame = FALSE;
for (ii = mols->index[ai]; !bSame && (ii < mols->index[ai+1]); ii++)
{
for (jj = mols->index[aj]; !bSame && (jj < mols->index[aj+1]); jj++)
{
if (bPBC)
{
pbc_dx(&pbc, x[ii], x[jj], dx);
}
else
{
rvec_sub(x[ii], x[jj], dx);
}
dx2 = iprod(dx, dx);
bSame = (dx2 < cut2);
}
}
}
else
{
if (bPBC)
{
pbc_dx(&pbc, x[ai], x[aj], dx);
}
else
{
rvec_sub(x[ai], x[aj], dx);
}
dx2 = iprod(dx, dx);
bSame = (dx2 < cut2);
}
/* If distance less than cut-off */
if (bSame)
{
/* Merge clusters: check for all atoms whether they are in
* cluster cj and if so, put them in ci
*/
for (k = 0; (k < nindex); k++)
{
if (clust_index[k] == cj)
{
if (clust_size[cj] <= 0)
{
gmx_fatal(FARGS, "negative cluster size %d for element %d",
clust_size[cj], cj);
}
clust_size[cj]--;
clust_index[k] = ci;
clust_size[ci]++;
}
}
}
}
}
}
n_x++;
srenew(t_x, n_x);
t_x[n_x-1] = fr.time*tf;
srenew(cs_dist, n_x);
snew(cs_dist[n_x-1], nindex);
nclust = 0;
cav = 0;
nav = 0;
for (i = 0; (i < nindex); i++)
{
ci = clust_size[i];
if (ci > max_clust_size)
{
max_clust_size = ci;
max_clust_ind = i;
}
if (ci > 0)
{
nclust++;
cs_dist[n_x-1][ci-1] += 1.0;
max_size = std::max(max_size, ci);
if (ci > 1)
{
cav += ci;
nav++;
}
}
}
fprintf(fp, "%14.6e %10d\n", fr.time, nclust);
if (nav > 0)
{
fprintf(gp, "%14.6e %10.3f\n", fr.time, cav/nav);
}
fprintf(hp, "%14.6e %10d\n", fr.time, max_clust_size);
}
/* Analyse velocities, if present */
if (fr.bV)
{
if (!tpr)
{
if (bTPRwarn)
{
printf("You need a [REF].tpr[ref] file to analyse temperatures\n");
bTPRwarn = FALSE;
}
}
else
{
v = fr.v;
/* Loop over clusters and for each cluster compute 1/2 m v^2 */
if (max_clust_ind >= 0)
{
ekin = 0;
for (i = 0; (i < nindex); i++)
{
if (clust_index[i] == max_clust_ind)
{
ai = index[i];
gmx_mtop_atomnr_to_atom(alook, ai, &atom);
ekin += 0.5*atom->m*iprod(v[ai], v[ai]);
}
}
temp = (ekin*2.0)/(3.0*tfac*max_clust_size*BOLTZ);
fprintf(tp, "%10.3f %10.3f\n", fr.time, temp);
}
}
}
nframe++;
}
while (read_next_frame(oenv, status, &fr));
close_trx(status);
xvgrclose(fp);
xvgrclose(gp);
xvgrclose(hp);
xvgrclose(tp);
gmx_mtop_atomlookup_destroy(alook);
if (max_clust_ind >= 0)
{
fp = gmx_ffopen(mcn, "w");
fprintf(fp, "[ max_clust ]\n");
for (i = 0; (i < nindex); i++)
{
if (clust_index[i] == max_clust_ind)
{
if (bMol)
{
GMX_RELEASE_ASSERT(mols != NULL, "Cannot access index[] from NULL mols pointer");
for (j = mols->index[i]; (j < mols->index[i+1]); j++)
{
fprintf(fp, "%d\n", j+1);
}
}
else
{
fprintf(fp, "%d\n", index[i]+1);
}
}
}
gmx_ffclose(fp);
}
/* Print the real distribution cluster-size/numer, averaged over the trajectory. */
fp = xvgropen(histo, "Cluster size distribution", "Cluster size", "()", oenv);
nhisto = 0;
fprintf(fp, "%5d %8.3f\n", 0, 0.0);
for (j = 0; (j < max_size); j++)
{
real nelem = 0;
for (i = 0; (i < n_x); i++)
{
nelem += cs_dist[i][j];
}
fprintf(fp, "%5d %8.3f\n", j+1, nelem/n_x);
nhisto += static_cast<int>((j+1)*nelem/n_x);
}
fprintf(fp, "%5d %8.3f\n", j+1, 0.0);
xvgrclose(fp);
fprintf(stderr, "Total number of atoms in clusters = %d\n", nhisto);
/* Look for the smallest entry that is not zero
* This will make that zero is white, and not zero is coloured.
*/
cmid = 100.0;
cmax = 0.0;
for (i = 0; (i < n_x); i++)
{
for (j = 0; (j < max_size); j++)
{
if ((cs_dist[i][j] > 0) && (cs_dist[i][j] < cmid))
{
cmid = cs_dist[i][j];
}
cmax = std::max(cs_dist[i][j], cmax);
}
}
fprintf(stderr, "cmid: %g, cmax: %g, max_size: %d\n", cmid, cmax, max_size);
cmid = 1;
fp = gmx_ffopen(xpm, "w");
write_xpm3(fp, 0, "Cluster size distribution", "# clusters", timebuf, "Size",
n_x, max_size, t_x, t_y, cs_dist, 0, cmid, cmax,
rlo, rmid, rhi, &nlevels);
gmx_ffclose(fp);
cmid = 100.0;
cmax = 0.0;
for (i = 0; (i < n_x); i++)
{
for (j = 0; (j < max_size); j++)
{
cs_dist[i][j] *= (j+1);
if ((cs_dist[i][j] > 0) && (cs_dist[i][j] < cmid))
{
cmid = cs_dist[i][j];
}
cmax = std::max(cs_dist[i][j], cmax);
}
}
fprintf(stderr, "cmid: %g, cmax: %g, max_size: %d\n", cmid, cmax, max_size);
fp = gmx_ffopen(xpmw, "w");
write_xpm3(fp, 0, "Weighted cluster size distribution", "Fraction", timebuf,
"Size", n_x, max_size, t_x, t_y, cs_dist, 0, cmid, cmax,
rlo, rmid, rhi, &nlevels);
gmx_ffclose(fp);
sfree(clust_index);
sfree(clust_size);
sfree(index);
}
/*! \brief Looks up constraint for the local atoms */
static void atoms_to_constraints(gmx_domdec_t *dd,
const gmx_mtop_t *mtop,
const int *cginfo,
const t_blocka *at2con_mt, int nrec,
t_ilist *ilc_local,
ind_req_t *ireq)
{
const t_blocka *at2con;
gmx_ga2la_t *ga2la;
gmx_mtop_atomlookup_t alook;
int ncon1;
gmx_molblock_t *molb;
t_iatom *ia1, *ia2, *iap;
int nhome, cg, a, a_gl, a_mol, a_loc, b_lo, offset, mb, molnr, b_mol, i, con, con_offset;
gmx_domdec_constraints_t *dc;
gmx_domdec_specat_comm_t *dcc;
dc = dd->constraints;
dcc = dd->constraint_comm;
ga2la = dd->ga2la;
alook = gmx_mtop_atomlookup_init(mtop);
nhome = 0;
for (cg = 0; cg < dd->ncg_home; cg++)
{
if (GET_CGINFO_CONSTR(cginfo[cg]))
{
for (a = dd->cgindex[cg]; a < dd->cgindex[cg+1]; a++)
{
a_gl = dd->gatindex[a];
gmx_mtop_atomnr_to_molblock_ind(alook, a_gl, &mb, &molnr, &a_mol);
molb = &mtop->molblock[mb];
ncon1 = mtop->moltype[molb->type].ilist[F_CONSTR].nr/NRAL(F_SETTLE);
ia1 = mtop->moltype[molb->type].ilist[F_CONSTR].iatoms;
ia2 = mtop->moltype[molb->type].ilist[F_CONSTRNC].iatoms;
/* Calculate the global constraint number offset for the molecule.
* This is only required for the global index to make sure
* that we use each constraint only once.
*/
con_offset =
dc->molb_con_offset[mb] + molnr*dc->molb_ncon_mol[mb];
/* The global atom number offset for this molecule */
offset = a_gl - a_mol;
at2con = &at2con_mt[molb->type];
for (i = at2con->index[a_mol]; i < at2con->index[a_mol+1]; i++)
{
con = at2con->a[i];
iap = constr_iatomptr(ncon1, ia1, ia2, con);
if (a_mol == iap[1])
{
b_mol = iap[2];
}
else
{
b_mol = iap[1];
}
if (ga2la_get_home(ga2la, offset+b_mol, &a_loc))
{
/* Add this fully home constraint at the first atom */
if (a_mol < b_mol)
{
if (dc->ncon+1 > dc->con_nalloc)
{
dc->con_nalloc = over_alloc_large(dc->ncon+1);
srenew(dc->con_gl, dc->con_nalloc);
srenew(dc->con_nlocat, dc->con_nalloc);
}
dc->con_gl[dc->ncon] = con_offset + con;
dc->con_nlocat[dc->ncon] = 2;
if (ilc_local->nr + 3 > ilc_local->nalloc)
{
ilc_local->nalloc = over_alloc_dd(ilc_local->nr + 3);
srenew(ilc_local->iatoms, ilc_local->nalloc);
}
b_lo = a_loc;
ilc_local->iatoms[ilc_local->nr++] = iap[0];
ilc_local->iatoms[ilc_local->nr++] = (a_gl == iap[1] ? a : b_lo);
ilc_local->iatoms[ilc_local->nr++] = (a_gl == iap[1] ? b_lo : a );
dc->ncon++;
nhome++;
}
}
else
{
/* We need the nrec constraints coupled to this constraint,
* so we need to walk out of the home cell by nrec+1 atoms,
* since already atom bg is not locally present.
* Therefore we call walk_out with nrec recursions to go
* after this first call.
*/
walk_out(con, con_offset, b_mol, offset, nrec,
ncon1, ia1, ia2, at2con,
dd->ga2la, TRUE, dc, dcc, ilc_local, ireq);
}
}
}
}
}
gmx_mtop_atomlookup_destroy(alook);
if (debug)
{
fprintf(debug,
"Constraints: home %3d border %3d atoms: %3d\n",
nhome, dc->ncon-nhome,
dd->constraint_comm ? ireq->n : 0);
}
}
/*! \brief Looks up SETTLE constraints for a range of charge-groups */
static void atoms_to_settles(gmx_domdec_t *dd,
const gmx_mtop_t *mtop,
const int *cginfo,
const int **at2settle_mt,
int cg_start, int cg_end,
t_ilist *ils_local,
ind_req_t *ireq)
{
gmx_ga2la_t *ga2la;
gmx_mtop_atomlookup_t alook;
int settle;
int nral, sa;
int cg, a, a_gl, a_glsa, a_gls[3], a_locs[3];
int mb, molnr, a_mol, offset;
const gmx_molblock_t *molb;
const t_iatom *ia1;
gmx_bool a_home[3];
int nlocal;
gmx_bool bAssign;
ga2la = dd->ga2la;
alook = gmx_mtop_atomlookup_settle_init(mtop);
nral = NRAL(F_SETTLE);
for (cg = cg_start; cg < cg_end; cg++)
{
if (GET_CGINFO_SETTLE(cginfo[cg]))
{
for (a = dd->cgindex[cg]; a < dd->cgindex[cg+1]; a++)
{
a_gl = dd->gatindex[a];
gmx_mtop_atomnr_to_molblock_ind(alook, a_gl, &mb, &molnr, &a_mol);
molb = &mtop->molblock[mb];
settle = at2settle_mt[molb->type][a_mol];
if (settle >= 0)
{
offset = a_gl - a_mol;
ia1 = mtop->moltype[molb->type].ilist[F_SETTLE].iatoms;
bAssign = FALSE;
nlocal = 0;
for (sa = 0; sa < nral; sa++)
{
a_glsa = offset + ia1[settle*(1+nral)+1+sa];
a_gls[sa] = a_glsa;
a_home[sa] = ga2la_get_home(ga2la, a_glsa, &a_locs[sa]);
if (a_home[sa])
{
if (nlocal == 0 && a_gl == a_glsa)
{
bAssign = TRUE;
}
nlocal++;
}
}
if (bAssign)
{
if (ils_local->nr+1+nral > ils_local->nalloc)
{
ils_local->nalloc = over_alloc_dd(ils_local->nr+1+nral);
srenew(ils_local->iatoms, ils_local->nalloc);
}
ils_local->iatoms[ils_local->nr++] = ia1[settle*4];
for (sa = 0; sa < nral; sa++)
{
if (ga2la_get_home(ga2la, a_gls[sa], &a_locs[sa]))
{
ils_local->iatoms[ils_local->nr++] = a_locs[sa];
}
else
{
ils_local->iatoms[ils_local->nr++] = -a_gls[sa] - 1;
/* Add this non-home atom to the list */
if (ireq->n+1 > ireq->nalloc)
{
ireq->nalloc = over_alloc_large(ireq->n+1);
srenew(ireq->ind, ireq->nalloc);
}
ireq->ind[ireq->n++] = a_gls[sa];
/* A check on double atom requests is
* not required for settle.
*/
}
}
}
}
}
}
}
gmx_mtop_atomlookup_destroy(alook);
}
static void init_pull_group_index(FILE *fplog, t_commrec *cr,
int start, int end,
int g, t_pull_group *pg, ivec pulldims,
gmx_mtop_t *mtop, t_inputrec *ir, real lambda)
{
int i, ii, d, nfrozen, ndim;
real m, w, mbd;
double tmass, wmass, wwmass;
gmx_bool bDomDec;
gmx_ga2la_t ga2la = NULL;
gmx_groups_t *groups;
gmx_mtop_atomlookup_t alook;
t_atom *atom;
bDomDec = (cr && DOMAINDECOMP(cr));
if (bDomDec)
{
ga2la = cr->dd->ga2la;
}
if (EI_ENERGY_MINIMIZATION(ir->eI) || ir->eI == eiBD)
{
/* There are no masses in the integrator.
* But we still want to have the correct mass-weighted COMs.
* So we store the real masses in the weights.
* We do not set nweight, so these weights do not end up in the tpx file.
*/
if (pg->nweight == 0)
{
snew(pg->weight, pg->nat);
}
}
if (cr && PAR(cr))
{
pg->nat_loc = 0;
pg->nalloc_loc = 0;
pg->ind_loc = NULL;
pg->weight_loc = NULL;
}
else
{
pg->nat_loc = pg->nat;
pg->ind_loc = pg->ind;
if (pg->epgrppbc == epgrppbcCOS)
{
snew(pg->weight_loc, pg->nat);
}
else
{
pg->weight_loc = pg->weight;
}
}
groups = &mtop->groups;
alook = gmx_mtop_atomlookup_init(mtop);
nfrozen = 0;
tmass = 0;
wmass = 0;
wwmass = 0;
for (i = 0; i < pg->nat; i++)
{
ii = pg->ind[i];
gmx_mtop_atomnr_to_atom(alook, ii, &atom);
if (cr && PAR(cr) && !bDomDec && ii >= start && ii < end)
{
pg->ind_loc[pg->nat_loc++] = ii;
}
if (ir->opts.nFreeze)
{
for (d = 0; d < DIM; d++)
{
if (pulldims[d] && ir->opts.nFreeze[ggrpnr(groups, egcFREEZE, ii)][d])
{
nfrozen++;
}
}
}
if (ir->efep == efepNO)
{
m = atom->m;
}
else
{
m = (1 - lambda)*atom->m + lambda*atom->mB;
}
if (pg->nweight > 0)
{
w = pg->weight[i];
}
else
{
w = 1;
}
if (EI_ENERGY_MINIMIZATION(ir->eI))
{
/* Move the mass to the weight */
w *= m;
m = 1;
pg->weight[i] = w;
}
else if (ir->eI == eiBD)
{
if (ir->bd_fric)
{
mbd = ir->bd_fric*ir->delta_t;
}
else
{
if (groups->grpnr[egcTC] == NULL)
{
mbd = ir->delta_t/ir->opts.tau_t[0];
}
else
{
mbd = ir->delta_t/ir->opts.tau_t[groups->grpnr[egcTC][ii]];
}
}
w *= m/mbd;
m = mbd;
pg->weight[i] = w;
}
tmass += m;
wmass += m*w;
wwmass += m*w*w;
}
gmx_mtop_atomlookup_destroy(alook);
if (wmass == 0)
{
gmx_fatal(FARGS, "The total%s mass of pull group %d is zero",
pg->weight ? " weighted" : "", g);
}
if (fplog)
{
fprintf(fplog,
"Pull group %d: %5d atoms, mass %9.3f", g, pg->nat, tmass);
if (pg->weight || EI_ENERGY_MINIMIZATION(ir->eI) || ir->eI == eiBD)
{
fprintf(fplog, ", weighted mass %9.3f", wmass*wmass/wwmass);
}
if (pg->epgrppbc == epgrppbcCOS)
{
fprintf(fplog, ", cosine weighting will be used");
}
fprintf(fplog, "\n");
}
if (nfrozen == 0)
{
/* A value > 0 signals not frozen, it is updated later */
pg->invtm = 1.0;
}
else
{
ndim = 0;
for (d = 0; d < DIM; d++)
{
ndim += pulldims[d]*pg->nat;
}
if (fplog && nfrozen > 0 && nfrozen < ndim)
{
fprintf(fplog,
"\nWARNING: In pull group %d some, but not all of the degrees of freedom\n"
" that are subject to pulling are frozen.\n"
" For pulling the whole group will be frozen.\n\n",
g);
}
pg->invtm = 0.0;
pg->wscale = 1.0;
}
}
void init_QMMMrec(t_commrec *cr,
gmx_mtop_t *mtop,
t_inputrec *ir,
t_forcerec *fr)
{
/* we put the atomsnumbers of atoms that belong to the QMMM group in
* an array that will be copied later to QMMMrec->indexQM[..]. Also
* it will be used to create an QMMMrec->bQMMM index array that
* simply contains true/false for QM and MM (the other) atoms.
*/
gmx_groups_t *groups;
int *qm_arr = NULL, vsite, ai, aj;
int qm_max = 0, qm_nr = 0, i, j, jmax, k, l, nrvsite2 = 0;
t_QMMMrec *qr;
t_MMrec *mm;
t_iatom *iatoms;
real c12au, c6au;
gmx_mtop_atomloop_all_t aloop;
t_atom *atom;
gmx_mtop_ilistloop_all_t iloop;
int a_offset;
t_ilist *ilist_mol;
gmx_mtop_atomlookup_t alook;
c6au = (HARTREE2KJ*AVOGADRO*gmx::power6(BOHR2NM));
c12au = (HARTREE2KJ*AVOGADRO*gmx::power12(BOHR2NM));
/* issue a fatal if the user wants to run with more than one node */
if (PAR(cr))
{
gmx_fatal(FARGS, "QM/MM does not work in parallel, use a single rank instead\n");
}
/* Make a local copy of the QMMMrec */
qr = fr->qr;
/* bQMMM[..] is an array containing TRUE/FALSE for atoms that are
* QM/not QM. We first set all elemenst at false. Afterwards we use
* the qm_arr (=MMrec->indexQM) to changes the elements
* corresponding to the QM atoms at TRUE. */
qr->QMMMscheme = ir->QMMMscheme;
/* we take the possibility into account that a user has
* defined more than one QM group:
*/
/* an ugly work-around in case there is only one group In this case
* the whole system is treated as QM. Otherwise the second group is
* always the rest of the total system and is treated as MM.
*/
/* small problem if there is only QM.... so no MM */
jmax = ir->opts.ngQM;
if (qr->QMMMscheme == eQMMMschemeoniom)
{
qr->nrQMlayers = jmax;
}
else
{
qr->nrQMlayers = 1;
}
groups = &mtop->groups;
/* there are jmax groups of QM atoms. In case of multiple QM groups
* I assume that the users wants to do ONIOM. However, maybe it
* should also be possible to define more than one QM subsystem with
* independent neighbourlists. I have to think about
* that.. 11-11-2003
*/
snew(qr->qm, jmax);
for (j = 0; j < jmax; j++)
{
/* new layer */
aloop = gmx_mtop_atomloop_all_init(mtop);
while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
{
if (qm_nr >= qm_max)
{
qm_max += 1000;
srenew(qm_arr, qm_max);
}
if (ggrpnr(groups, egcQMMM, i) == j)
{
/* hack for tip4p */
qm_arr[qm_nr++] = i;
}
}
if (qr->QMMMscheme == eQMMMschemeoniom)
{
/* add the atoms to the bQMMM array
*/
/* I assume that users specify the QM groups from small to
* big(ger) in the mdp file
*/
qr->qm[j] = mk_QMrec();
/* we need to throw out link atoms that in the previous layer
* existed to separate this QMlayer from the previous
* QMlayer. We use the iatoms array in the idef for that
* purpose. If all atoms defining the current Link Atom (Dummy2)
* are part of the current QM layer it needs to be removed from
* qm_arr[]. */
iloop = gmx_mtop_ilistloop_all_init(mtop);
while (gmx_mtop_ilistloop_all_next(iloop, &ilist_mol, &a_offset))
{
nrvsite2 = ilist_mol[F_VSITE2].nr;
iatoms = ilist_mol[F_VSITE2].iatoms;
for (k = 0; k < nrvsite2; k += 4)
{
vsite = a_offset + iatoms[k+1]; /* the vsite */
ai = a_offset + iatoms[k+2]; /* constructing atom */
aj = a_offset + iatoms[k+3]; /* constructing atom */
if (ggrpnr(groups, egcQMMM, vsite) == ggrpnr(groups, egcQMMM, ai)
&&
ggrpnr(groups, egcQMMM, vsite) == ggrpnr(groups, egcQMMM, aj))
{
/* this dummy link atom needs to be removed from the qm_arr
* before making the QMrec of this layer!
*/
for (i = 0; i < qm_nr; i++)
{
if (qm_arr[i] == vsite)
{
/* drop the element */
for (l = i; l < qm_nr; l++)
{
qm_arr[l] = qm_arr[l+1];
}
qm_nr--;
}
}
}
}
}
/* store QM atoms in this layer in the QMrec and initialise layer
*/
init_QMrec(j, qr->qm[j], qm_nr, qm_arr, mtop, ir);
/* we now store the LJ C6 and C12 parameters in QM rec in case
* we need to do an optimization
*/
if (qr->qm[j]->bOPT || qr->qm[j]->bTS)
{
for (i = 0; i < qm_nr; i++)
{
/* nbfp now includes the 6.0/12.0 derivative prefactors */
qr->qm[j]->c6[i] = C6(fr->nbfp, mtop->ffparams.atnr, atom->type, atom->type)/c6au/6.0;
qr->qm[j]->c12[i] = C12(fr->nbfp, mtop->ffparams.atnr, atom->type, atom->type)/c12au/12.0;
}
}
/* now we check for frontier QM atoms. These occur in pairs that
* construct the vsite
*/
iloop = gmx_mtop_ilistloop_all_init(mtop);
while (gmx_mtop_ilistloop_all_next(iloop, &ilist_mol, &a_offset))
{
nrvsite2 = ilist_mol[F_VSITE2].nr;
iatoms = ilist_mol[F_VSITE2].iatoms;
for (k = 0; k < nrvsite2; k += 4)
{
vsite = a_offset + iatoms[k+1]; /* the vsite */
ai = a_offset + iatoms[k+2]; /* constructing atom */
aj = a_offset + iatoms[k+3]; /* constructing atom */
if (ggrpnr(groups, egcQMMM, ai) < (groups->grps[egcQMMM].nr-1) &&
(ggrpnr(groups, egcQMMM, aj) >= (groups->grps[egcQMMM].nr-1)))
{
/* mark ai as frontier atom */
for (i = 0; i < qm_nr; i++)
{
if ( (qm_arr[i] == ai) || (qm_arr[i] == vsite) )
{
qr->qm[j]->frontatoms[i] = TRUE;
}
}
}
else if (ggrpnr(groups, egcQMMM, aj) < (groups->grps[egcQMMM].nr-1) &&
(ggrpnr(groups, egcQMMM, ai) >= (groups->grps[egcQMMM].nr-1)))
{
/* mark aj as frontier atom */
for (i = 0; i < qm_nr; i++)
{
if ( (qm_arr[i] == aj) || (qm_arr[i] == vsite))
{
qr->qm[j]->frontatoms[i] = TRUE;
}
}
}
}
}
}
}
if (qr->QMMMscheme != eQMMMschemeoniom)
{
/* standard QMMM, all layers are merged together so there is one QM
* subsystem and one MM subsystem.
* Also we set the charges to zero in the md->charge arrays to prevent
* the innerloops from doubly counting the electostatic QM MM interaction
*/
alook = gmx_mtop_atomlookup_init(mtop);
for (k = 0; k < qm_nr; k++)
{
gmx_mtop_atomnr_to_atom(alook, qm_arr[k], &atom);
atom->q = 0.0;
atom->qB = 0.0;
}
qr->qm[0] = mk_QMrec();
/* store QM atoms in the QMrec and initialise
*/
init_QMrec(0, qr->qm[0], qm_nr, qm_arr, mtop, ir);
if (qr->qm[0]->bOPT || qr->qm[0]->bTS)
{
for (i = 0; i < qm_nr; i++)
{
gmx_mtop_atomnr_to_atom(alook, qm_arr[i], &atom);
/* nbfp now includes the 6.0/12.0 derivative prefactors */
qr->qm[0]->c6[i] = C6(fr->nbfp, mtop->ffparams.atnr, atom->type, atom->type)/c6au/6.0;
qr->qm[0]->c12[i] = C12(fr->nbfp, mtop->ffparams.atnr, atom->type, atom->type)/c12au/12.0;
}
}
/* find frontier atoms and mark them true in the frontieratoms array.
*/
for (i = 0; i < qm_nr; i++)
{
gmx_mtop_atomnr_to_ilist(alook, qm_arr[i], &ilist_mol, &a_offset);
nrvsite2 = ilist_mol[F_VSITE2].nr;
iatoms = ilist_mol[F_VSITE2].iatoms;
for (k = 0; k < nrvsite2; k += 4)
{
vsite = a_offset + iatoms[k+1]; /* the vsite */
ai = a_offset + iatoms[k+2]; /* constructing atom */
aj = a_offset + iatoms[k+3]; /* constructing atom */
if (ggrpnr(groups, egcQMMM, ai) < (groups->grps[egcQMMM].nr-1) &&
(ggrpnr(groups, egcQMMM, aj) >= (groups->grps[egcQMMM].nr-1)))
{
/* mark ai as frontier atom */
if ( (qm_arr[i] == ai) || (qm_arr[i] == vsite) )
{
qr->qm[0]->frontatoms[i] = TRUE;
}
}
else if (ggrpnr(groups, egcQMMM, aj) < (groups->grps[egcQMMM].nr-1) &&
(ggrpnr(groups, egcQMMM, ai) >= (groups->grps[egcQMMM].nr-1)))
{
/* mark aj as frontier atom */
if ( (qm_arr[i] == aj) || (qm_arr[i] == vsite) )
{
qr->qm[0]->frontatoms[i] = TRUE;
}
}
}
}
gmx_mtop_atomlookup_destroy(alook);
/* MM rec creation */
mm = mk_MMrec();
mm->scalefactor = ir->scalefactor;
mm->nrMMatoms = (mtop->natoms)-(qr->qm[0]->nrQMatoms); /* rest of the atoms */
qr->mm = mm;
}
else /* ONIOM */
{ /* MM rec creation */
mm = mk_MMrec();
mm->scalefactor = ir->scalefactor;
mm->nrMMatoms = 0;
qr->mm = mm;
}
/* these variables get updated in the update QMMMrec */
if (qr->nrQMlayers == 1)
{
/* with only one layer there is only one initialisation
* needed. Multilayer is a bit more complicated as it requires
* re-initialisation at every step of the simulation. This is due
* to the use of COMMON blocks in the fortran QM subroutines.
*/
if (qr->qm[0]->QMmethod < eQMmethodRHF)
{
#if GMX_QMMM_MOPAC
/* semi-empiprical 1-layer ONIOM calculation requested (mopac93) */
init_mopac(qr->qm[0]);
#else
gmx_fatal(FARGS, "Semi-empirical QM only supported with Mopac.");
#endif
}
else
{
/* ab initio calculation requested (gamess/gaussian/ORCA) */
#if GMX_QMMM_GAMESS
init_gamess(cr, qr->qm[0], qr->mm);
#elif GMX_QMMM_GAUSSIAN
init_gaussian(qr->qm[0]);
#elif GMX_QMMM_ORCA
init_orca(qr->qm[0]);
#else
gmx_fatal(FARGS, "Ab-initio calculation only supported with Gamess, Gaussian or ORCA.");
#endif
}
}
} /* init_QMMMrec */
static void init_QMrec(int grpnr, t_QMrec *qm, int nr, int *atomarray,
gmx_mtop_t *mtop, t_inputrec *ir)
{
/* fills the t_QMrec struct of QM group grpnr
*/
int i;
gmx_mtop_atomlookup_t alook;
t_atom *atom;
qm->nrQMatoms = nr;
snew(qm->xQM, nr);
snew(qm->indexQM, nr);
snew(qm->shiftQM, nr); /* the shifts */
for (i = 0; i < nr; i++)
{
qm->indexQM[i] = atomarray[i];
}
alook = gmx_mtop_atomlookup_init(mtop);
snew(qm->atomicnumberQM, nr);
for (i = 0; i < qm->nrQMatoms; i++)
{
gmx_mtop_atomnr_to_atom(alook, qm->indexQM[i], &atom);
qm->nelectrons += mtop->atomtypes.atomnumber[atom->type];
qm->atomicnumberQM[i] = mtop->atomtypes.atomnumber[atom->type];
}
gmx_mtop_atomlookup_destroy(alook);
qm->QMcharge = ir->opts.QMcharge[grpnr];
qm->multiplicity = ir->opts.QMmult[grpnr];
qm->nelectrons -= ir->opts.QMcharge[grpnr];
qm->QMmethod = ir->opts.QMmethod[grpnr];
qm->QMbasis = ir->opts.QMbasis[grpnr];
/* trajectory surface hopping setup (Gaussian only) */
qm->bSH = ir->opts.bSH[grpnr];
qm->CASorbitals = ir->opts.CASorbitals[grpnr];
qm->CASelectrons = ir->opts.CASelectrons[grpnr];
qm->SAsteps = ir->opts.SAsteps[grpnr];
qm->SAon = ir->opts.SAon[grpnr];
qm->SAoff = ir->opts.SAoff[grpnr];
/* hack to prevent gaussian from reinitializing all the time */
qm->nQMcpus = 0; /* number of CPU's to be used by g01, is set
* upon initializing gaussian
* (init_gaussian()
*/
/* print the current layer to allow users to check their input */
fprintf(stderr, "Layer %d\nnr of QM atoms %d\n", grpnr, nr);
fprintf(stderr, "QMlevel: %s/%s\n\n",
eQMmethod_names[qm->QMmethod], eQMbasis_names[qm->QMbasis]);
/* frontier atoms */
snew(qm->frontatoms, nr);
/* Lennard-Jones coefficients */
snew(qm->c6, nr);
snew(qm->c12, nr);
/* do we optimize the QM separately using the algorithms of the QM program??
*/
qm->bTS = ir->opts.bTS[grpnr];
qm->bOPT = ir->opts.bOPT[grpnr];
} /* init_QMrec */
