static void check_eg_vs_cg(gmx_mtop_t *mtop)
{
int astart,mb,m,cg,j,firstj;
unsigned char firsteg,eg;
gmx_moltype_t *molt;
/* Go through all the charge groups and make sure all their
* atoms are in the same energy group.
*/
astart = 0;
for(mb=0; mb<mtop->nmolblock; mb++) {
molt = &mtop->moltype[mtop->molblock[mb].type];
for(m=0; m<mtop->molblock[mb].nmol; m++) {
for(cg=0; cg<molt->cgs.nr;cg++) {
/* Get the energy group of the first atom in this charge group */
firstj = astart + molt->cgs.index[cg];
firsteg = ggrpnr(&mtop->groups,egcENER,firstj);
for(j=molt->cgs.index[cg]+1;j<molt->cgs.index[cg+1];j++) {
eg = ggrpnr(&mtop->groups,egcENER,astart+j);
if(eg != firsteg) {
gmx_fatal(FARGS,"atoms %d and %d in charge group %d of molecule type '%s' are in different energy groups",
firstj+1,astart+j+1,cg+1,*molt->name);
}
}
}
astart += molt->atoms.nr;
}
}
}
static void cmp_groups(FILE *fp,gmx_groups_t *g0,gmx_groups_t *g1,
int natoms0,int natoms1)
{
int i,j,ndiff;
char buf[32];
fprintf(fp,"comparing groups\n");
for(i=0; i<egcNR; i++) {
sprintf(buf,"grps[%d].nr",i);
cmp_int(fp,buf,-1,g0->grps[i].nr,g1->grps[i].nr);
if (g0->grps[i].nr == g1->grps[i].nr) {
for(j=0; j<g0->grps[i].nr; j++) {
sprintf(buf,"grps[%d].name[%d]",i,j);
cmp_str(fp,buf,-1,
*g0->grpname[g0->grps[i].nm_ind[j]],
*g1->grpname[g1->grps[i].nm_ind[j]]);
}
}
cmp_int(fp,"ngrpnr",i,g0->ngrpnr[i],g1->ngrpnr[i]);
if (g0->ngrpnr[i] == g1->ngrpnr[i] && natoms0 == natoms1 &&
(g0->grpnr[i] != NULL || g1->grpnr[i] != NULL)) {
for(j=0; j<natoms0; j++) {
cmp_int(fp,gtypes[i],j,ggrpnr(g0,i,j),ggrpnr(g1,i,j));
}
}
}
/* We have compared the names in the groups lists,
* so we can skip the grpname list comparison.
*/
}
static void init_grpstat(FILE *log,
gmx_mtop_t *mtop, int ngacc, t_grp_acc gstat[])
{
gmx_groups_t *groups;
gmx_mtop_atomloop_all_t aloop;
int i, grp;
t_atom *atom;
if (ngacc > 0)
{
groups = &mtop->groups;
aloop = gmx_mtop_atomloop_all_init(mtop);
while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
{
grp = ggrpnr(groups, egcACC, i);
if ((grp < 0) && (grp >= ngacc))
{
gmx_incons("Input for acceleration groups wrong");
}
gstat[grp].nat++;
/* This will not work for integrator BD */
gstat[grp].mA += atom->m;
gstat[grp].mB += atom->mB;
}
}
}
t_mdatoms *init_mdatoms(FILE *fp, gmx_mtop_t *mtop, gmx_bool bFreeEnergy)
{
int mb, a, g, nmol;
double tmA, tmB;
t_atom *atom;
t_mdatoms *md;
gmx_mtop_atomloop_all_t aloop;
t_ilist *ilist;
snew(md, 1);
md->nenergrp = mtop->groups.grps[egcENER].nr;
md->bVCMgrps = FALSE;
tmA = 0.0;
tmB = 0.0;
aloop = gmx_mtop_atomloop_all_init(mtop);
while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
{
if (ggrpnr(&mtop->groups, egcVCM, a) > 0)
{
md->bVCMgrps = TRUE;
}
if (bFreeEnergy && PERTURBED(*atom))
{
md->nPerturbed++;
if (atom->mB != atom->m)
{
md->nMassPerturbed++;
}
if (atom->qB != atom->q)
{
md->nChargePerturbed++;
}
if (atom->typeB != atom->type)
{
md->nTypePerturbed++;
}
}
tmA += atom->m;
tmB += atom->mB;
}
md->tmassA = tmA;
md->tmassB = tmB;
if (bFreeEnergy && fp)
{
fprintf(fp,
"There are %d atoms and %d charges for free energy perturbation\n",
md->nPerturbed, md->nChargePerturbed);
}
md->bOrires = gmx_mtop_ftype_count(mtop, F_ORIRES);
return md;
}
static void list_tpx(const char *fn, gmx_bool bShowNumbers, const char *mdpfn,
gmx_bool bSysTop)
{
FILE *gp;
int fp, indent, i, j, **gcount, atot;
t_state state;
rvec *f = NULL;
t_inputrec ir;
t_tpxheader tpx;
gmx_mtop_t mtop;
gmx_groups_t *groups;
t_topology top;
read_tpxheader(fn, &tpx, TRUE, NULL, NULL);
read_tpx_state(fn,
tpx.bIr ? &ir : NULL,
&state, tpx.bF ? f : NULL,
tpx.bTop ? &mtop : NULL);
if (mdpfn && tpx.bIr)
{
gp = gmx_fio_fopen(mdpfn, "w");
pr_inputrec(gp, 0, NULL, &(ir), TRUE);
gmx_fio_fclose(gp);
}
if (!mdpfn)
{
if (bSysTop)
{
top = gmx_mtop_t_to_t_topology(&mtop);
}
if (available(stdout, &tpx, 0, fn))
{
indent = 0;
indent = pr_title(stdout, indent, fn);
pr_inputrec(stdout, 0, "inputrec", tpx.bIr ? &(ir) : NULL, FALSE);
indent = 0;
pr_header(stdout, indent, "header", &(tpx));
if (!bSysTop)
{
pr_mtop(stdout, indent, "topology", &(mtop), bShowNumbers);
}
else
{
pr_top(stdout, indent, "topology", &(top), bShowNumbers);
}
pr_rvecs(stdout, indent, "box", tpx.bBox ? state.box : NULL, DIM);
pr_rvecs(stdout, indent, "box_rel", tpx.bBox ? state.box_rel : NULL, DIM);
pr_rvecs(stdout, indent, "boxv", tpx.bBox ? state.boxv : NULL, DIM);
pr_rvecs(stdout, indent, "pres_prev", tpx.bBox ? state.pres_prev : NULL, DIM);
pr_rvecs(stdout, indent, "svir_prev", tpx.bBox ? state.svir_prev : NULL, DIM);
pr_rvecs(stdout, indent, "fvir_prev", tpx.bBox ? state.fvir_prev : NULL, DIM);
/* leave nosehoover_xi in for now to match the tpr version */
pr_doubles(stdout, indent, "nosehoover_xi", state.nosehoover_xi, state.ngtc);
/*pr_doubles(stdout,indent,"nosehoover_vxi",state.nosehoover_vxi,state.ngtc);*/
/*pr_doubles(stdout,indent,"therm_integral",state.therm_integral,state.ngtc);*/
pr_rvecs(stdout, indent, "x", tpx.bX ? state.x : NULL, state.natoms);
pr_rvecs(stdout, indent, "v", tpx.bV ? state.v : NULL, state.natoms);
if (tpx.bF)
{
pr_rvecs(stdout, indent, "f", f, state.natoms);
}
}
groups = &mtop.groups;
snew(gcount, egcNR);
for (i = 0; (i < egcNR); i++)
{
snew(gcount[i], groups->grps[i].nr);
}
for (i = 0; (i < mtop.natoms); i++)
{
for (j = 0; (j < egcNR); j++)
{
gcount[j][ggrpnr(groups, j, i)]++;
}
}
printf("Group statistics\n");
for (i = 0; (i < egcNR); i++)
{
atot = 0;
printf("%-12s: ", gtypes[i]);
for (j = 0; (j < groups->grps[i].nr); j++)
{
printf(" %5d", gcount[i][j]);
atot += gcount[i][j];
}
printf(" (total %d atoms)\n", atot);
sfree(gcount[i]);
}
sfree(gcount);
}
done_state(&state);
sfree(f);
}
void init_QMMMrec(t_commrec *cr,
matrix box,
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;
atom_id *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;
c6au = (HARTREE2KJ*AVOGADRO*pow(BOHR2NM,6));
c12au = (HARTREE2KJ*AVOGADRO*pow(BOHR2NM,12));
fprintf(stderr,"there we go!\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++){
qr->qm[j]->c6[i] = C6(fr->nbfp,mtop->ffparams.atnr,
atom->type,atom->type)/c6au;
qr->qm[j]->c12[i] = C12(fr->nbfp,mtop->ffparams.atnr,
atom->type,atom->type)/c12au;
}
}
/* 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
*/
for (k=0;k<qm_nr;k++){
gmx_mtop_atomnr_to_atom(mtop,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(mtop,qm_arr[i],&atom);
qr->qm[0]->c6[i] = C6(fr->nbfp,mtop->ffparams.atnr,
atom->type,atom->type)/c6au;
qr->qm[0]->c12[i] = C12(fr->nbfp,mtop->ffparams.atnr,
atom->type,atom->type)/c12au;
}
}
/* find frontier atoms and mark them true in the frontieratoms array.
*/
for(i=0;i<qm_nr;i++) {
gmx_mtop_atomnr_to_ilist(mtop,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;
}
}
}
}
/* 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)
{
#ifdef GMX_QMMM_MOPAC
/* semi-empiprical 1-layer ONIOM calculation requested (mopac93) */
init_mopac(cr,qr->qm[0],qr->mm);
#else
gmx_fatal(FARGS,"Semi-empirical QM only supported with Mopac.");
#endif
}
else
{
/* ab initio calculation requested (gamess/gaussian/ORCA) */
#ifdef GMX_QMMM_GAMESS
init_gamess(cr,qr->qm[0],qr->mm);
#elif defined GMX_QMMM_GAUSSIAN
init_gaussian(cr,qr->qm[0],qr->mm);
#elif defined GMX_QMMM_ORCA
init_orca(cr,qr->qm[0],qr->mm);
#else
gmx_fatal(FARGS,"Ab-initio calculation only supported with Gamess, Gaussian or ORCA.");
#endif
}
}
} /* init_QMMMrec */
gmx_mdoutf_t init_mdoutf(FILE *fplog, int nfile, const t_filenm fnm[],
int mdrun_flags, const t_commrec *cr,
const t_inputrec *ir, gmx_mtop_t *top_global,
const gmx_output_env_t *oenv, gmx_wallcycle_t wcycle)
{
gmx_mdoutf_t of;
char filemode[3];
gmx_bool bAppendFiles, bCiteTng = FALSE;
int i;
snew(of, 1);
of->fp_trn = NULL;
of->fp_ene = NULL;
of->fp_xtc = NULL;
of->tng = NULL;
of->tng_low_prec = NULL;
of->fp_dhdl = NULL;
of->fp_field = NULL;
of->eIntegrator = ir->eI;
of->bExpanded = ir->bExpanded;
of->elamstats = ir->expandedvals->elamstats;
of->simulation_part = ir->simulation_part;
of->x_compression_precision = static_cast<int>(ir->x_compression_precision);
of->wcycle = wcycle;
if (MASTER(cr))
{
bAppendFiles = (mdrun_flags & MD_APPENDFILES);
of->bKeepAndNumCPT = (mdrun_flags & MD_KEEPANDNUMCPT);
sprintf(filemode, bAppendFiles ? "a+" : "w+");
if ((EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
#ifndef GMX_FAHCORE
&&
!(EI_DYNAMICS(ir->eI) &&
ir->nstxout == 0 &&
ir->nstvout == 0 &&
ir->nstfout == 0)
#endif
)
{
const char *filename;
filename = ftp2fn(efTRN, nfile, fnm);
switch (fn2ftp(filename))
{
case efTRR:
case efTRN:
of->fp_trn = gmx_trr_open(filename, filemode);
break;
case efTNG:
gmx_tng_open(filename, filemode[0], &of->tng);
if (filemode[0] == 'w')
{
gmx_tng_prepare_md_writing(of->tng, top_global, ir);
}
bCiteTng = TRUE;
break;
default:
gmx_incons("Invalid full precision file format");
}
}
if (EI_DYNAMICS(ir->eI) &&
ir->nstxout_compressed > 0)
{
const char *filename;
filename = ftp2fn(efCOMPRESSED, nfile, fnm);
switch (fn2ftp(filename))
{
case efXTC:
of->fp_xtc = open_xtc(filename, filemode);
break;
case efTNG:
gmx_tng_open(filename, filemode[0], &of->tng_low_prec);
if (filemode[0] == 'w')
{
gmx_tng_prepare_low_prec_writing(of->tng_low_prec, top_global, ir);
}
bCiteTng = TRUE;
break;
default:
gmx_incons("Invalid reduced precision file format");
}
}
if (EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
{
of->fp_ene = open_enx(ftp2fn(efEDR, nfile, fnm), filemode);
}
of->fn_cpt = opt2fn("-cpo", nfile, fnm);
if ((ir->efep != efepNO || ir->bSimTemp) && ir->fepvals->nstdhdl > 0 &&
(ir->fepvals->separate_dhdl_file == esepdhdlfileYES ) &&
EI_DYNAMICS(ir->eI))
{
if (bAppendFiles)
{
of->fp_dhdl = gmx_fio_fopen(opt2fn("-dhdl", nfile, fnm), filemode);
}
else
{
of->fp_dhdl = open_dhdl(opt2fn("-dhdl", nfile, fnm), ir, oenv);
}
}
if (opt2bSet("-field", nfile, fnm) &&
(ir->ex[XX].n || ir->ex[YY].n || ir->ex[ZZ].n))
{
if (bAppendFiles)
{
of->fp_field = gmx_fio_fopen(opt2fn("-field", nfile, fnm),
filemode);
}
else
{
of->fp_field = xvgropen(opt2fn("-field", nfile, fnm),
"Applied electric field", "Time (ps)",
"E (V/nm)", oenv);
}
}
/* Set up atom counts so they can be passed to actual
trajectory-writing routines later. Also, XTC writing needs
to know what (and how many) atoms might be in the XTC
groups, and how to look up later which ones they are. */
of->natoms_global = top_global->natoms;
of->groups = &top_global->groups;
of->natoms_x_compressed = 0;
for (i = 0; (i < top_global->natoms); i++)
{
if (ggrpnr(of->groups, egcCompressedX, i) == 0)
{
of->natoms_x_compressed++;
}
}
}
if (bCiteTng)
{
please_cite(fplog, "Lundborg2014");
}
return of;
}
void mdoutf_write_to_trajectory_files(FILE *fplog, t_commrec *cr,
gmx_mdoutf_t of,
int mdof_flags,
gmx_mtop_t *top_global,
gmx_int64_t step, double t,
t_state *state_local, t_state *state_global,
rvec *f_local, rvec *f_global)
{
rvec *local_v;
rvec *global_v;
/* MRS -- defining these variables is to manage the difference
* between half step and full step velocities, but there must be a better way . . . */
local_v = state_local->v;
global_v = state_global->v;
if (DOMAINDECOMP(cr))
{
if (mdof_flags & MDOF_CPT)
{
dd_collect_state(cr->dd, state_local, state_global);
}
else
{
if (mdof_flags & (MDOF_X | MDOF_X_COMPRESSED))
{
dd_collect_vec(cr->dd, state_local, state_local->x,
state_global->x);
}
if (mdof_flags & MDOF_V)
{
dd_collect_vec(cr->dd, state_local, local_v,
global_v);
}
}
if (mdof_flags & MDOF_F)
{
dd_collect_vec(cr->dd, state_local, f_local, f_global);
}
}
else
{
if (mdof_flags & MDOF_CPT)
{
/* All pointers in state_local are equal to state_global,
* but we need to copy the non-pointer entries.
*/
state_global->lambda = state_local->lambda;
state_global->veta = state_local->veta;
state_global->vol0 = state_local->vol0;
copy_mat(state_local->box, state_global->box);
copy_mat(state_local->boxv, state_global->boxv);
copy_mat(state_local->svir_prev, state_global->svir_prev);
copy_mat(state_local->fvir_prev, state_global->fvir_prev);
copy_mat(state_local->pres_prev, state_global->pres_prev);
}
}
if (MASTER(cr))
{
if (mdof_flags & MDOF_CPT)
{
fflush_tng(of->tng);
fflush_tng(of->tng_low_prec);
write_checkpoint(of->fn_cpt, of->bKeepAndNumCPT,
fplog, cr, of->eIntegrator, of->simulation_part,
of->bExpanded, of->elamstats, step, t, state_global);
}
if (mdof_flags & (MDOF_X | MDOF_V | MDOF_F))
{
if (of->fp_trn)
{
gmx_trr_write_frame(of->fp_trn, step, t, state_local->lambda[efptFEP],
state_local->box, top_global->natoms,
(mdof_flags & MDOF_X) ? state_global->x : NULL,
(mdof_flags & MDOF_V) ? global_v : NULL,
(mdof_flags & MDOF_F) ? f_global : NULL);
if (gmx_fio_flush(of->fp_trn) != 0)
{
gmx_file("Cannot write trajectory; maybe you are out of disk space?");
}
}
gmx_fwrite_tng(of->tng, FALSE, step, t, state_local->lambda[efptFEP],
state_local->box,
top_global->natoms,
(mdof_flags & MDOF_X) ? state_global->x : NULL,
(mdof_flags & MDOF_V) ? global_v : NULL,
(mdof_flags & MDOF_F) ? f_global : NULL);
}
if (mdof_flags & MDOF_X_COMPRESSED)
{
rvec *xxtc = NULL;
if (of->natoms_x_compressed == of->natoms_global)
{
/* We are writing the positions of all of the atoms to
the compressed output */
xxtc = state_global->x;
}
else
{
/* We are writing the positions of only a subset of
the atoms to the compressed output, so we have to
make a copy of the subset of coordinates. */
int i, j;
snew(xxtc, of->natoms_x_compressed);
for (i = 0, j = 0; (i < of->natoms_global); i++)
{
if (ggrpnr(of->groups, egcCompressedX, i) == 0)
{
copy_rvec(state_global->x[i], xxtc[j++]);
}
}
}
if (write_xtc(of->fp_xtc, of->natoms_x_compressed, step, t,
state_local->box, xxtc, of->x_compression_precision) == 0)
{
gmx_fatal(FARGS, "XTC error - maybe you are out of disk space?");
}
gmx_fwrite_tng(of->tng_low_prec,
TRUE,
step,
t,
state_local->lambda[efptFEP],
state_local->box,
of->natoms_x_compressed,
xxtc,
NULL,
NULL);
if (of->natoms_x_compressed != of->natoms_global)
{
sfree(xxtc);
}
}
}
}
/* Create a TNG molecule representing the selection groups
* to write */
static void add_selection_groups(tng_trajectory_t tng,
const gmx_mtop_t *mtop)
{
const gmx_moltype_t *molType;
const t_atoms *atoms;
const t_atom *at;
const t_resinfo *resInfo;
const t_ilist *ilist;
int nAtoms = 0, i = 0, j, molIt, atomIt, nameIndex;
int atom_offset = 0;
tng_molecule_t mol, iterMol;
tng_chain_t chain;
tng_residue_t res;
tng_atom_t atom;
tng_bond_t tngBond;
gmx_int64_t nMols;
char *groupName;
/* The name of the TNG molecule containing the selection group is the
* same as the name of the selection group. */
nameIndex = *mtop->groups.grps[egcCompressedX].nm_ind;
groupName = *mtop->groups.grpname[nameIndex];
tng_molecule_alloc(tng, &mol);
tng_molecule_name_set(tng, mol, groupName);
tng_molecule_chain_add(tng, mol, "", &chain);
for (molIt = 0; molIt < mtop->nmoltype; molIt++)
{
molType = &mtop->moltype[mtop->molblock[molIt].type];
atoms = &molType->atoms;
for (j = 0; j < mtop->molblock[molIt].nmol; j++)
{
bool bAtomsAdded = FALSE;
for (atomIt = 0; atomIt < atoms->nr; atomIt++, i++)
{
char *res_name;
int res_id;
if (ggrpnr(&mtop->groups, egcCompressedX, i) != 0)
{
continue;
}
at = &atoms->atom[atomIt];
if (atoms->nres > 0)
{
resInfo = &atoms->resinfo[at->resind];
/* FIXME: When TNG supports both residue index and residue
* number the latter should be used. */
res_name = *resInfo->name;
res_id = at->resind + 1;
}
else
{
res_name = (char *)"";
res_id = 0;
}
if (tng_chain_residue_find(tng, chain, res_name, res_id, &res)
!= TNG_SUCCESS)
{
/* Since there is ONE chain for selection groups do not keep the
* original residue IDs - otherwise there might be conflicts. */
tng_chain_residue_add(tng, chain, res_name, &res);
}
tng_residue_atom_w_id_add(tng, res, *(atoms->atomname[atomIt]),
*(atoms->atomtype[atomIt]),
atom_offset + atomIt, &atom);
nAtoms++;
bAtomsAdded = TRUE;
}
/* Add bonds. */
if (bAtomsAdded)
{
for (int k = 0; k < F_NRE; k++)
{
if (IS_CHEMBOND(k))
{
ilist = &molType->ilist[k];
if (ilist)
{
int l = 1;
while (l < ilist->nr)
{
int atom1, atom2;
atom1 = ilist->iatoms[l] + atom_offset;
atom2 = ilist->iatoms[l+1] + atom_offset;
if (ggrpnr(&mtop->groups, egcCompressedX, atom1) == 0 &&
ggrpnr(&mtop->groups, egcCompressedX, atom2) == 0)
{
tng_molecule_bond_add(tng, mol, ilist->iatoms[l],
ilist->iatoms[l+1], &tngBond);
}
l += 3;
}
}
}
}
/* Settle is described using three atoms */
ilist = &molType->ilist[F_SETTLE];
if (ilist)
{
int l = 1;
while (l < ilist->nr)
{
int atom1, atom2, atom3;
atom1 = ilist->iatoms[l] + atom_offset;
atom2 = ilist->iatoms[l+1] + atom_offset;
atom3 = ilist->iatoms[l+2] + atom_offset;
if (ggrpnr(&mtop->groups, egcCompressedX, atom1) == 0)
{
if (ggrpnr(&mtop->groups, egcCompressedX, atom2) == 0)
{
tng_molecule_bond_add(tng, mol, atom1,
atom2, &tngBond);
}
if (ggrpnr(&mtop->groups, egcCompressedX, atom3) == 0)
{
tng_molecule_bond_add(tng, mol, atom1,
atom3, &tngBond);
}
}
l += 4;
}
}
}
atom_offset += atoms->nr;
}
}
if (nAtoms != i)
{
tng_molecule_existing_add(tng, &mol);
tng_molecule_cnt_set(tng, mol, 1);
tng_num_molecule_types_get(tng, &nMols);
for (gmx_int64_t k = 0; k < nMols; k++)
{
tng_molecule_of_index_get(tng, k, &iterMol);
if (iterMol == mol)
{
continue;
}
tng_molecule_cnt_set(tng, iterMol, 0);
}
}
else
{
tng_molecule_free(tng, &mol);
}
}
void init_orires(FILE *fplog,const gmx_mtop_t *mtop,
rvec xref[],
const t_inputrec *ir,
const gmx_multisim_t *ms,t_oriresdata *od,
t_state *state)
{
int i,j,d,ex,nmol,nr,*nr_ex;
double mtot;
rvec com;
gmx_mtop_ilistloop_t iloop;
t_ilist *il;
gmx_mtop_atomloop_all_t aloop;
t_atom *atom;
od->fc = ir->orires_fc;
od->nex = 0;
od->S = NULL;
od->nr = gmx_mtop_ftype_count(mtop,F_ORIRES);
if (od->nr == 0)
{
return;
}
nr_ex = NULL;
iloop = gmx_mtop_ilistloop_init(mtop);
while (gmx_mtop_ilistloop_next(iloop,&il,&nmol))
{
for(i=0; i<il[F_ORIRES].nr; i+=3)
{
ex = mtop->ffparams.iparams[il[F_ORIRES].iatoms[i]].orires.ex;
if (ex >= od->nex)
{
srenew(nr_ex,ex+1);
for(j=od->nex; j<ex+1; j++)
{
nr_ex[j] = 0;
}
od->nex = ex+1;
}
nr_ex[ex]++;
}
}
snew(od->S,od->nex);
/* When not doing time averaging, the instaneous and time averaged data
* are indentical and the pointers can point to the same memory.
*/
snew(od->Dinsl,od->nr);
if (ms)
{
snew(od->Dins,od->nr);
}
else
{
od->Dins = od->Dinsl;
}
if (ir->orires_tau == 0)
{
od->Dtav = od->Dins;
od->edt = 0.0;
od->edt1 = 1.0;
}
else
{
snew(od->Dtav,od->nr);
od->edt = exp(-ir->delta_t/ir->orires_tau);
od->edt1 = 1.0 - od->edt;
/* Extend the state with the orires history */
state->flags |= (1<<estORIRE_INITF);
state->hist.orire_initf = 1;
state->flags |= (1<<estORIRE_DTAV);
state->hist.norire_Dtav = od->nr*5;
snew(state->hist.orire_Dtav,state->hist.norire_Dtav);
}
snew(od->oinsl,od->nr);
if (ms)
{
snew(od->oins,od->nr);
}
else
{
od->oins = od->oinsl;
}
if (ir->orires_tau == 0) {
od->otav = od->oins;
}
else
{
snew(od->otav,od->nr);
}
snew(od->tmp,od->nex);
snew(od->TMP,od->nex);
for(ex=0; ex<od->nex; ex++)
{
snew(od->TMP[ex],5);
for(i=0; i<5; i++)
{
snew(od->TMP[ex][i],5);
}
}
od->nref = 0;
for(i=0; i<mtop->natoms; i++)
{
if (ggrpnr(&mtop->groups,egcORFIT,i) == 0)
{
od->nref++;
}
}
snew(od->mref,od->nref);
snew(od->xref,od->nref);
snew(od->xtmp,od->nref);
snew(od->eig,od->nex*12);
/* Determine the reference structure on the master node.
* Copy it to the other nodes after checking multi compatibility,
* so we are sure the subsystems match before copying.
*/
clear_rvec(com);
mtot = 0.0;
j = 0;
aloop = gmx_mtop_atomloop_all_init(mtop);
while(gmx_mtop_atomloop_all_next(aloop,&i,&atom))
{
if (mtop->groups.grpnr[egcORFIT] == NULL ||
mtop->groups.grpnr[egcORFIT][i] == 0)
{
/* Not correct for free-energy with changing masses */
od->mref[j] = atom->m;
if (ms==NULL || MASTERSIM(ms))
{
copy_rvec(xref[i],od->xref[j]);
for(d=0; d<DIM; d++)
{
com[d] += od->mref[j]*xref[i][d];
}
}
mtot += od->mref[j];
j++;
}
}
svmul(1.0/mtot,com,com);
if (ms==NULL || MASTERSIM(ms))
{
for(j=0; j<od->nref; j++)
{
rvec_dec(od->xref[j],com);
}
}
fprintf(fplog,"Found %d orientation experiments\n",od->nex);
for(i=0; i<od->nex; i++)
{
fprintf(fplog," experiment %d has %d restraints\n",i+1,nr_ex[i]);
}
sfree(nr_ex);
fprintf(fplog," the fit group consists of %d atoms and has total mass %g\n",
od->nref,mtot);
if (ms)
{
fprintf(fplog," the orientation restraints are ensemble averaged over %d systems\n",ms->nsim);
check_multi_int(fplog,ms,od->nr,
"the number of orientation restraints");
check_multi_int(fplog,ms,od->nref,
"the number of fit atoms for orientation restraining");
check_multi_int(fplog,ms,ir->nsteps,"nsteps");
/* Copy the reference coordinates from the master to the other nodes */
gmx_sum_sim(DIM*od->nref,od->xref[0],ms);
}
please_cite(fplog,"Hess2003");
}
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;
}
void atoms2md(gmx_mtop_t *mtop,t_inputrec *ir,
int nindex,int *index,
int start,int homenr,
t_mdatoms *md)
{
t_atoms *atoms_mol;
int i,g,ag,as,ae,molb;
real mA,mB,fac;
t_atom *atom;
t_grpopts *opts;
gmx_groups_t *groups;
gmx_molblock_t *molblock;
opts = &ir->opts;
groups = &mtop->groups;
molblock = mtop->molblock;
if (index == NULL) {
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);
if (md->nPerturbed) {
srenew(md->chargeB,md->nalloc);
}
srenew(md->typeA,md->nalloc);
if (md->nPerturbed) {
srenew(md->typeB,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);
}
for(i=0; (i<md->nr); i++) {
if (index == NULL) {
ag = i;
gmx_mtop_atomnr_to_atom(mtop,ag,&atom);
} else {
ag = index[i];
molb = -1;
ae = 0;
do {
molb++;
as = ae;
ae = as + molblock[molb].nmol*molblock[molb].natoms_mol;
} while (ag >= ae);
atoms_mol = &mtop->moltype[molblock[molb].type].atoms;
atom = &atoms_mol->atom[(ag - as) % atoms_mol->nr];
}
if (md->cFREEZE) {
md->cFREEZE[i] = ggrpnr(groups,egcFREEZE,ag);
}
if (EI_ENERGY_MINIMIZATION(ir->eI)) {
mA = 1.0;
mB = 1.0;
} else if (ir->eI == eiBD) {
/* Make the mass proportional to the friction coefficient for BD.
* This is necessary for the constraint algorithms.
*/
if (ir->bd_fric) {
mA = ir->bd_fric*ir->delta_t;
mB = ir->bd_fric*ir->delta_t;
} else {
fac = ir->delta_t/opts->tau_t[md->cTC ? groups->grpnr[egcTC][ag] : 0];
mA = atom->m*fac;
mB = 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 (md->nPerturbed) {
md->chargeB[i] = atom->qB;
md->typeB[i] = atom->typeB;
md->bPerturbed[i] = PERTURBED(*atom);
}
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;
}
}
}
md->start = start;
md->homenr = homenr;
md->lambda = 0;
}
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;
}
}