void print_orires_log(FILE *log,t_oriresdata *od)
{
int ex,i;
real *eig;
diagonalize_orires_tensors(od);
for(ex=0; ex<od->nex; ex++)
{
eig = od->eig + ex*12;
fprintf(log," Orientation experiment %d:\n",ex+1);
fprintf(log," order parameter: %g\n",eig[0]);
for(i=0; i<DIM; i++)
{
fprintf(log," eig: %6.3f %6.3f %6.3f %6.3f\n",
(eig[0] != 0) ? eig[i]/eig[0] : eig[i],
eig[DIM+i*DIM+XX],
eig[DIM+i*DIM+YY],
eig[DIM+i*DIM+ZZ]);
}
fprintf(log,"\n");
}
}
void print_ebin(ener_file_t fp_ene, gmx_bool bEne, gmx_bool bDR, gmx_bool bOR,
FILE *log,
gmx_int64_t step, double time,
int mode,
t_mdebin *md, t_fcdata *fcd,
gmx_groups_t *groups, t_grpopts *opts)
{
/*static char **grpnms=NULL;*/
char buf[246];
int i, j, n, ni, nj, b;
int ndisre = 0;
real *disre_rm3tav, *disre_rt;
/* these are for the old-style blocks (1 subblock, only reals), because
there can be only one per ID for these */
int nr[enxNR];
int id[enxNR];
real *block[enxNR];
t_enxframe fr;
switch (mode)
{
case eprNORMAL:
init_enxframe(&fr);
fr.t = time;
fr.step = step;
fr.nsteps = md->ebin->nsteps;
fr.dt = md->delta_t;
fr.nsum = md->ebin->nsum;
fr.nre = (bEne) ? md->ebin->nener : 0;
fr.ener = md->ebin->e;
ndisre = bDR ? fcd->disres.npair : 0;
disre_rm3tav = fcd->disres.rm3tav;
disre_rt = fcd->disres.rt;
/* Optional additional old-style (real-only) blocks. */
for (i = 0; i < enxNR; i++)
{
nr[i] = 0;
}
if (fcd->orires.nr > 0 && bOR)
{
diagonalize_orires_tensors(&(fcd->orires));
nr[enxOR] = fcd->orires.nr;
block[enxOR] = fcd->orires.otav;
id[enxOR] = enxOR;
nr[enxORI] = (fcd->orires.oinsl != fcd->orires.otav) ?
fcd->orires.nr : 0;
block[enxORI] = fcd->orires.oinsl;
id[enxORI] = enxORI;
nr[enxORT] = fcd->orires.nex*12;
block[enxORT] = fcd->orires.eig;
id[enxORT] = enxORT;
}
/* whether we are going to wrte anything out: */
if (fr.nre || ndisre || nr[enxOR] || nr[enxORI])
{
/* the old-style blocks go first */
fr.nblock = 0;
for (i = 0; i < enxNR; i++)
{
if (nr[i] > 0)
{
fr.nblock = i + 1;
}
}
add_blocks_enxframe(&fr, fr.nblock);
for (b = 0; b < fr.nblock; b++)
{
add_subblocks_enxblock(&(fr.block[b]), 1);
fr.block[b].id = id[b];
fr.block[b].sub[0].nr = nr[b];
#if !GMX_DOUBLE
fr.block[b].sub[0].type = xdr_datatype_float;
fr.block[b].sub[0].fval = block[b];
#else
fr.block[b].sub[0].type = xdr_datatype_double;
fr.block[b].sub[0].dval = block[b];
#endif
}
/* check for disre block & fill it. */
if (ndisre > 0)
{
int db = fr.nblock;
fr.nblock += 1;
add_blocks_enxframe(&fr, fr.nblock);
add_subblocks_enxblock(&(fr.block[db]), 2);
fr.block[db].id = enxDISRE;
fr.block[db].sub[0].nr = ndisre;
fr.block[db].sub[1].nr = ndisre;
#if !GMX_DOUBLE
fr.block[db].sub[0].type = xdr_datatype_float;
fr.block[db].sub[1].type = xdr_datatype_float;
fr.block[db].sub[0].fval = disre_rt;
fr.block[db].sub[1].fval = disre_rm3tav;
#else
fr.block[db].sub[0].type = xdr_datatype_double;
fr.block[db].sub[1].type = xdr_datatype_double;
fr.block[db].sub[0].dval = disre_rt;
fr.block[db].sub[1].dval = disre_rm3tav;
#endif
}
/* here we can put new-style blocks */
/* Free energy perturbation blocks */
if (md->dhc)
{
mde_delta_h_coll_handle_block(md->dhc, &fr, fr.nblock);
}
/* we can now free & reset the data in the blocks */
if (md->dhc)
{
mde_delta_h_coll_reset(md->dhc);
}
/* do the actual I/O */
do_enx(fp_ene, &fr);
if (fr.nre)
{
/* We have stored the sums, so reset the sum history */
reset_ebin_sums(md->ebin);
}
}
free_enxframe(&fr);
break;
case eprAVER:
if (log)
{
pprint(log, "A V E R A G E S", md);
}
break;
case eprRMS:
if (log)
{
pprint(log, "R M S - F L U C T U A T I O N S", md);
}
break;
default:
gmx_fatal(FARGS, "Invalid print mode (%d)", mode);
}
if (log)
{
for (i = 0; i < opts->ngtc; i++)
{
if (opts->annealing[i] != eannNO)
{
fprintf(log, "Current ref_t for group %s: %8.1f\n",
*(groups->grpname[groups->grps[egcTC].nm_ind[i]]),
opts->ref_t[i]);
}
}
if (mode == eprNORMAL && fcd->orires.nr > 0)
{
print_orires_log(log, &(fcd->orires));
}
fprintf(log, " Energies (%s)\n", unit_energy);
pr_ebin(log, md->ebin, md->ie, md->f_nre+md->nCrmsd, 5, mode, TRUE);
fprintf(log, "\n");
if (mode == eprAVER)
{
if (md->bDynBox)
{
pr_ebin(log, md->ebin, md->ib, md->bTricl ? NTRICLBOXS : NBOXS, 5,
mode, TRUE);
fprintf(log, "\n");
}
if (md->bConstrVir)
{
fprintf(log, " Constraint Virial (%s)\n", unit_energy);
pr_ebin(log, md->ebin, md->isvir, 9, 3, mode, FALSE);
fprintf(log, "\n");
fprintf(log, " Force Virial (%s)\n", unit_energy);
pr_ebin(log, md->ebin, md->ifvir, 9, 3, mode, FALSE);
fprintf(log, "\n");
}
fprintf(log, " Total Virial (%s)\n", unit_energy);
pr_ebin(log, md->ebin, md->ivir, 9, 3, mode, FALSE);
fprintf(log, "\n");
fprintf(log, " Pressure (%s)\n", unit_pres_bar);
pr_ebin(log, md->ebin, md->ipres, 9, 3, mode, FALSE);
fprintf(log, "\n");
if (md->bMu)
{
fprintf(log, " Total Dipole (%s)\n", unit_dipole_D);
pr_ebin(log, md->ebin, md->imu, 3, 3, mode, FALSE);
fprintf(log, "\n");
}
if (md->nE > 1)
{
if (md->print_grpnms == NULL)
{
snew(md->print_grpnms, md->nE);
n = 0;
for (i = 0; (i < md->nEg); i++)
{
ni = groups->grps[egcENER].nm_ind[i];
for (j = i; (j < md->nEg); j++)
{
nj = groups->grps[egcENER].nm_ind[j];
sprintf(buf, "%s-%s", *(groups->grpname[ni]),
*(groups->grpname[nj]));
md->print_grpnms[n++] = gmx_strdup(buf);
}
}
}
sprintf(buf, "Epot (%s)", unit_energy);
fprintf(log, "%15s ", buf);
for (i = 0; (i < egNR); i++)
{
if (md->bEInd[i])
{
fprintf(log, "%12s ", egrp_nm[i]);
}
}
fprintf(log, "\n");
for (i = 0; (i < md->nE); i++)
{
fprintf(log, "%15s", md->print_grpnms[i]);
pr_ebin(log, md->ebin, md->igrp[i], md->nEc, md->nEc, mode,
FALSE);
}
fprintf(log, "\n");
}
if (md->nTC > 1)
{
pr_ebin(log, md->ebin, md->itemp, md->nTC, 4, mode, TRUE);
fprintf(log, "\n");
}
if (md->nU > 1)
{
fprintf(log, "%15s %12s %12s %12s\n",
"Group", "Ux", "Uy", "Uz");
for (i = 0; (i < md->nU); i++)
{
ni = groups->grps[egcACC].nm_ind[i];
fprintf(log, "%15s", *groups->grpname[ni]);
pr_ebin(log, md->ebin, md->iu+3*i, 3, 3, mode, FALSE);
}
fprintf(log, "\n");
}
}
}
}
void print_ebin(int fp_ene,bool bEne,bool bDR,bool bOR,
FILE *log,int step,int nsteps,real time,int mode,bool bCompact,
t_mdebin *md,t_fcdata *fcd,
gmx_groups_t *groups,t_grpopts *opts)
{
static char **grpnms=NULL;
static char *kjm="(kJ/mol)";
char buf[246];
int i,j,n,ni,nj,ndr,nor;
int nr[enxNR];
real *block[enxNR];
t_enxframe fr;
switch (mode) {
case eprNORMAL:
fr.t = time;
fr.step = step;
fr.nre = (bEne) ? md->ebin->nener : 0;
fr.ener = md->ebin->e;
fr.ndisre = bDR ? fcd->disres.npair : 0;
fr.disre_rm3tav = fcd->disres.rm3tav;
fr.disre_rt = fcd->disres.rt;
/* Optional additional blocks */
for(i=0; i<enxNR; i++)
nr[i] = 0;
if (fcd->orires.nr > 0 && bOR) {
diagonalize_orires_tensors(&(fcd->orires));
nr[enxOR] = fcd->orires.nr;
block[enxOR] = fcd->orires.otav;
nr[enxORI] = (fcd->orires.oinsl != fcd->orires.otav) ?
fcd->orires.nr : 0;
block[enxORI] = fcd->orires.oinsl;
nr[enxORT] = fcd->orires.nex*12;
block[enxORT] = fcd->orires.eig;
}
fr.nblock = 0;
for(i=0; i<enxNR; i++)
if (nr[i] > 0)
fr.nblock = i+1;
fr.nr = nr;
fr.block = block;
if (fr.nre || fr.ndisre || fr.nr[enxOR] || fr.nr[enxORI])
do_enx(fp_ene,&fr);
break;
case eprAVER:
if (log) pprint(log,"A V E R A G E S");
break;
case eprRMS:
if (log) pprint(log,"R M S - F L U C T U A T I O N S");
break;
default:
gmx_fatal(FARGS,"Invalid print mode (%d)",mode);
}
if (log) {
for(i=0;i<opts->ngtc;i++)
if(opts->annealing[i]!=eannNO)
fprintf(log,"Current ref_t for group %s: %8.1f\n",
*(groups->grpname[groups->grps[egcTC].nm_ind[i]]),opts->ref_t[i]);
if (mode==eprNORMAL && fcd->orires.nr>0)
print_orires_log(log,&(fcd->orires));
fprintf(log," Energies %s\n",kjm);
pr_ebin(log,md->ebin,md->ie,f_nre+nCrmsd,5,mode,nsteps,TRUE);
fprintf(log,"\n");
if (!bCompact) {
if (bDynBox) {
pr_ebin(log,md->ebin,md->ib, bTricl ? NTRICLBOXS : NBOXS,5,mode,
nsteps,TRUE);
fprintf(log,"\n");
}
if (bConstrVir) {
fprintf(log," Constraint Virial %s\n",kjm);
pr_ebin(log,md->ebin,md->isvir,9,3,mode,nsteps,FALSE);
fprintf(log,"\n");
fprintf(log," Force Virial %s\n",kjm);
pr_ebin(log,md->ebin,md->ifvir,9,3,mode,nsteps,FALSE);
fprintf(log,"\n");
}
fprintf(log," Total Virial %s\n",kjm);
pr_ebin(log,md->ebin,md->ivir,9,3,mode,nsteps,FALSE);
fprintf(log,"\n");
fprintf(log," Pressure (bar)\n");
pr_ebin(log,md->ebin,md->ipres,9,3,mode,nsteps,FALSE);
fprintf(log,"\n");
fprintf(log," Total Dipole (Debye)\n");
pr_ebin(log,md->ebin,md->imu,3,3,mode,nsteps,FALSE);
fprintf(log,"\n");
if (md->nE > 1) {
if (grpnms==NULL) {
snew(grpnms,md->nE);
n=0;
for(i=0; (i<md->nEg); i++) {
ni=groups->grps[egcENER].nm_ind[i];
for(j=i; (j<md->nEg); j++) {
nj=groups->grps[egcENER].nm_ind[j];
sprintf(buf,"%s-%s",*(groups->grpname[ni]),*(groups->grpname[nj]));
grpnms[n++]=strdup(buf);
}
}
}
sprintf(buf,"Epot %s",kjm);
fprintf(log,"%15s ",buf);
for(i=0; (i<egNR); i++)
if (bEInd[i])
fprintf(log,"%12s ",egrp_nm[i]);
fprintf(log,"\n");
for(i=0; (i<md->nE); i++) {
fprintf(log,"%15s",grpnms[i]);
pr_ebin(log,md->ebin,md->igrp[i],md->nEc,md->nEc,mode,nsteps,FALSE);
}
fprintf(log,"\n");
}
if (md->nTC > 1) {
pr_ebin(log,md->ebin,md->itemp,md->nTC,4,mode,nsteps,TRUE);
fprintf(log,"\n");
}
if (md->nU > 1) {
fprintf(log,"%15s %12s %12s %12s\n",
"Group","Ux","Uy","Uz");
for(i=0; (i<md->nU); i++) {
ni=groups->grps[egcACC].nm_ind[i];
fprintf(log,"%15s",*groups->grpname[ni]);
pr_ebin(log,md->ebin,md->iu+3*i,3,3,mode,nsteps,FALSE);
}
fprintf(log,"\n");
}
}
}
}