/* run simulation */
int run(void)
{
gmx_mtop_t *mtop;
int i, ndata, nat, rescnt = 0;
char fxtc[FILENAME_MAX] = "";
char *ftop;
matrix box;
rvec *xref = NULL, *xrefbb = NULL;
zedata_t *ze = NULL;
trj_t *trj = NULL;
double dt, bref = 1.0/(BOLTZ*Tref), wtot = 0.0;
hist_t *hsrms = NULL;
bb_t *bb = NULL;
FILE *fplog = NULL;
memset(box, 0, sizeof(box));
/* read topology and the reference structure */
die_if ((ftop = nfexists(fntop, 7)) == NULL, "no topology file %s\n", fntop);
mtop = read_tpx_conf(ftop, &xref, box, &nat, &dt);
printf("using the structure in %s as the reference\n", ftop);
bb = init_index(&rescnt, mtop); /* get indices for backbone dihedrals */
xnew(xrefbb, rescnt * 3);
xgetbb(xrefbb, xref, bb, rescnt);
hsrms = hs_open(1, 0.0, xmax, xdel);
if (fnlog) {
xfopen(fplog, fnlog, "w", exit(1));
}
if (fndist2 != NULL) {
/* if there's a second database, combine it with the first database */
die_if (0 != hs_load(hsrms, fndist, HIST_VERBOSE),
"cannot load master %s\n", fndist);
die_if (0 != hs_load(hsrms, fndist2, HIST_VERBOSE|HIST_ADDITION),
"cannot add the second %s\n", fndist2);
} else {
/* if there's no second database, we accumulate trajectories */
/* 1. initialize multiple histogram weights for tempering */
if (!ctmd) {
if ((ze = ze_load(fnze, 10)) == NULL) {
fprintf(stderr, "cannot load %s\n", fnze);
return -1;
}
/* we first load TRACE, compute weight of each frame */
if ((trj = trj_loadseq(fntr, &ndata, dt, tequil,
ze, bref, delbet)) == NULL) {
fprintf(stderr, "failed to load trace\n");
return -1;
}
} else {
/* for regular MD, set ndata to a large number */
ndata = 10000000;
}
/* 2. we now successively load xtc from each data dir,
* try to match the TRACE frames */
if (!ctmd) trj->pos = 0;
for (i = 1; i <= ndata; i++) {
sprintf(fxtc, "data%d/%s", i, fnxtc);
if (!fexists(fxtc)) { /* test if the file exists */
die_if(!ctmd, "cannot read %s\n", fnxtc);
break;
}
if (0 != dotrj(hsrms, bb, rescnt, fplog,
trj, fxtc, xrefbb, nat, box, &wtot)) {
fprintf(stderr, "error doing %s\n", fnxtc);
return -1;
}
}
}
hs_save(hsrms, fndist, HIST_ADDAHALF|HIST_VERBOSE);
hs_close(hsrms);
sfree(mtop);
if (!ctmd) {
if (trj) trj_free(trj);
if (ze) ze_free(ze);
}
free(xrefbb);
return 0;
}
/* call hs_close when done playing game */
void hs_close (void)
{
if (state.hiscores_have_been_loaded) hs_save();
hs_free();
}
static void run(void)
{
cago_t *go;
int it, nc;
double t;
hist_t *hsep, *hsrmsd, *hscont;
alged_t *al;
double alf, ds, ave2;
/* the actual, logical and boundary-adjusted acceptance rates */
int acc = 0, acc_l = 0, acc_a = 0;
double mf = 0; /* current mean force */
real rmsd0 = 0, rmsd0bk = 0, rmsd1 = 0, drmsd_a = 0, drmsd_l = 0;
double segtot = 1e-6, segacc = 0;
/* hybrid MC start point */
rv3_t *x0, *v0, *f0;
real epot0;
go = cago_open(fnpdb, kb, ka, kd1, kd3, nbe, nbc, rcc);
cago_initmd(go, fromrand ? -0.1 : 0.1, tp);
/* hybrid MC: save the start point */
xnew(x0, go->n);
xnew(v0, go->n);
xnew(f0, go->n);
cago_copyvec(go, x0, go->x);
cago_copyvec(go, v0, go->v);
cago_copyvec(go, f0, go->v);
epot0 = go->epot;
rmsd0 = cago_rmsd(go, x0, NULL);
printf("epot %g (ref %g), rmsd %g\n",
go->epot, go->epotref, go->rmsd);
/* open the alge object */
al = alged_open(rmsdmin, rmsdmax, rmsddel, mf0, mf1);
if (hmcmethod == 0) { /* random velocities */
go->dof = 3 * go->n;
} else if (hmcmethod == 4) { /* a reflection conserves the zero angular and linear momentum */
go->dof = 3 * go->n - 6;
} else { /* if a rotation is involved, the total angular momentum
is not conserved upon a universal rotation,
but the linear momentum is still conserved */
go->dof = 3 * go->n - 3;
}
hsep = hs_open1(2*go->epotref, 5*fabs(go->epotref), 0.1);
hsrmsd = hs_open1(0, 100.0, 0.1);
hscont = hs_open1(0, go->ncont + 1, 1);
for (it = 0, t = 1; t < nsteps + .1; t++) {
cago_vv(go, 1.f, mddt);
cago_rmcom(go, go->x, go->v);
cago_vrescale(go, tp, thermdt);
/* keep doing basic MD */
if (++it % seglen != 0) continue;
go->rmsd = cago_rmsd(go, go->x, NULL);
nc = cago_ncontacts(go, go->x, ncgam, NULL, NULL);
/* hybrid MC trajectory manipulation */
rmsd0bk = rmsd0;
rmsd1 = go->rmsd;
drmsd_a = rmsd1 - rmsd0;
segtot += 1;
/* `acc_l' indicates if a move *should* be accepted by the
* natural mean force, it can, however, be rejected due to
* the boundary conditions, indicated by `acc_a' */
acc = alged_getacc(al, rmsd1, rmsd0, boundary,
&drmsd_l, &ds, &acc_l, &acc_a);
if (acc) { /* keep it */
/* set the new start point */
segacc += 1;
cago_copyvec(go, x0, go->x);
cago_copyvec(go, v0, go->v);
cago_copyvec(go, f0, go->f);
rmsd0 = rmsd1;
epot0 = go->epot;
} else { /* revert */
cago_copyvec(go, go->x, x0);
cago_copyvec(go, go->v, v0);
cago_copyvec(go, go->f, f0);
}
/* we mutate the velocities even if the trajectory is continued */
if (hmcmethod == 0) {
md_mutv3d(go->v, go->n, tp, hmcmutr);
} else if (hmcmethod == 1) {
md_unimatv3d(go->v, go->n);
} else {
if (hmcmethod & 2) md_rotv3d(go->v, go->n);
if (hmcmethod & 4) md_refv3d(go->v, go->n);
}
/* update alge data */
mf = alged_fupdate(al, rmsd0bk, drmsd_l, alf0, alfc, &alf,
delmax, &ave2, -mfmax, mfmax);
/* set the new start point */
go->rmsd = rmsd0;
go->epot = epot0;
hs_add1ez(hsep, go->epot, 0);
hs_add1ez(hsrmsd, go->rmsd, HIST_VERBOSE);
hs_add1ez(hscont, nc, HIST_VERBOSE);
if (it % nevery == 0) {
printf("t %g, T %.3f(%.3f), ep %.2f/%.2f, rmsd %.2f/%.2f, Q %d/%d=%.2f(%.2f), "
"alf %.6f, mf %.3f, rmsd %.2f%+.2f(%+.2f, ds %.3f, e2 %g), segacc %2.0f%%\n",
t, go->tkin, tp,
go->epot, hs_getave(hsep, 0, NULL, NULL),
go->rmsd, hs_getave(hsrmsd, 0, NULL, NULL),
nc, go->ncont, 1.0*nc/go->ncont,
hs_getave(hscont, 0, NULL, NULL)/go->ncont,
alf, mf, rmsd0bk, drmsd_l, drmsd_a, ds, ave2, 100.*segacc/segtot);
}
if (it % nreport == 0 || t >= nsteps - 0.1) {
printf("saving %s, %s, %s, %s\n", fnalge, fnephis, fnrmsdhis, fnpos);
alged_save(al, fnalge);
hs_save(hsep, fnephis, HIST_ADDAHALF);
hs_save(hsrmsd, fnrmsdhis, HIST_ADDAHALF);
hs_save(hscont, fnconthis, 0);
cago_writepos(go, go->x, NULL, fnpos);
it = 0;
}
}
cago_close(go);
hs_close(hsep);
hs_close(hsrmsd);
hs_close(hscont);
alged_close(al);
free(x0); free(v0); free(f0);
}
