static void pull_set_pbcatoms(t_commrec *cr, t_pull *pull,
t_mdatoms *md, rvec *x,
rvec *x_pbc)
{
int g, n, m;
n = 0;
for (g = 0; g < pull->ngroup; g++)
{
if ((g == 0 && PULL_CYL(pull)) || pull->group[g].pbcatom == -1)
{
clear_rvec(x_pbc[g]);
}
else
{
pull_set_pbcatom(cr, &pull->group[g], md, x, x_pbc[g]);
for (m = 0; m < DIM; m++)
{
if (pull->dim[m] == 0)
{
x_pbc[g][m] = 0.0;
}
}
n++;
}
}
if (cr && PAR(cr) && n > 0)
{
/* Sum over the nodes to get x_pbc from the home node of pbcatom */
gmx_sum(pull->ngroup*DIM, x_pbc[0], cr);
}
}
static void pull_print_x(FILE *out, t_pull *pull, double t)
{
int c;
const t_pull_coord *pcrd;
fprintf(out, "%.4f", t);
for (c = 0; c < pull->ncoord; c++)
{
pcrd = &pull->coord[c];
if (pull->bPrintRef)
{
if (PULL_CYL(pull))
{
pull_print_group_x(out, pull->dim, &pull->dyna[c]);
}
else
{
pull_print_group_x(out, pull->dim, &pull->group[pcrd->group[0]]);
}
}
pull_print_coord_dr(out, pull->dim, pcrd);
}
fprintf(out, "\n");
}
static void get_pull_coord_dr(const t_pull *pull,
int coord_ind,
const t_pbc *pbc, double t,
dvec dr)
{
double md2;
const t_pull_coord *pcrd;
if (pull->eGeom == epullgDIRPBC)
{
md2 = -1;
}
else
{
md2 = max_pull_distance2(pull, pbc);
}
pcrd = &pull->coord[coord_ind];
low_get_pull_coord_dr(pull, pcrd, pbc, t,
pull->group[pcrd->group[1]].x,
PULL_CYL(pull) ? pull->dyna[coord_ind].x : pull->group[pcrd->group[0]].x,
md2,
dr);
}
static void pull_print_x(FILE *out,t_pull *pull,double t)
{
int g;
fprintf(out, "%.4f", t);
if (PULL_CYL(pull))
{
for (g=1; g<1+pull->ngrp; g++)
{
pull_print_x_grp(out,TRUE ,pull->dim,&pull->dyna[g]);
pull_print_x_grp(out,FALSE,pull->dim,&pull->grp[g]);
}
}
else
{
for (g=0; g<1+pull->ngrp; g++)
{
if (pull->grp[g].nat > 0)
{
pull_print_x_grp(out,g==0,pull->dim,&pull->grp[g]);
}
}
}
fprintf(out,"\n");
}
static void get_pullgrp_dr(const t_pull *pull,const t_pbc *pbc,int g,double t,
dvec dr)
{
double md2;
if (pull->eGeom == epullgDIRPBC)
{
md2 = -1;
}
else
{
md2 = max_pull_distance2(pull,pbc);
}
get_pullgrps_dr(pull,pbc,g,t,
pull->grp[g].x,
PULL_CYL(pull) ? pull->dyna[g].x : pull->grp[0].x,
md2,
dr);
}
/* Apply forces in a mass weighted fashion */
static void apply_forces(t_pull * pull, t_mdatoms * md, rvec *f)
{
int c;
const t_pull_coord *pcrd;
for (c = 0; c < pull->ncoord; c++)
{
pcrd = &pull->coord[c];
if (PULL_CYL(pull))
{
apply_forces_grp(&pull->dyna[c], md, pcrd->f, -1, f);
}
else
{
if (pull->group[pcrd->group[0]].nat > 0)
{
apply_forces_grp(&pull->group[pcrd->group[0]], md, pcrd->f, -1, f);
}
}
apply_forces_grp(&pull->group[pcrd->group[1]], md, pcrd->f, 1, f);
}
}
/* Apply forces in a mass weighted fashion */
static void apply_forces(t_pull * pull, t_mdatoms * md, gmx_ga2la_t ga2la,
rvec *f)
{
int i;
t_pullgrp *pgrp;
for(i=1; i<pull->ngrp+1; i++)
{
pgrp = &(pull->grp[i]);
apply_forces_grp(pgrp,md,ga2la,pgrp->f,1,f);
if (pull->grp[0].nat)
{
if (PULL_CYL(pull))
{
apply_forces_grp(&(pull->dyna[i]),md,ga2la,pgrp->f,-1,f);
}
else
{
apply_forces_grp(&(pull->grp[0]),md,ga2la,pgrp->f,-1,f);
}
}
}
}
/* calculates center of mass of selection index from all coordinates x */
void pull_calc_coms(t_commrec *cr,
t_pull *pull, t_mdatoms *md, t_pbc *pbc, double t,
rvec x[], rvec *xp)
{
int g, i, ii, m;
real mass, w, wm, twopi_box = 0;
double wmass, wwmass, invwmass;
dvec com, comp;
double cm, sm, cmp, smp, ccm, csm, ssm, csw, snw;
rvec *xx[2], x_pbc = {0, 0, 0}, dx;
t_pull_group *pgrp;
if (pull->rbuf == NULL)
{
snew(pull->rbuf, pull->ngroup);
}
if (pull->dbuf == NULL)
{
snew(pull->dbuf, 3*pull->ngroup);
}
if (pull->bRefAt)
{
pull_set_pbcatoms(cr, pull, md, x, pull->rbuf);
}
if (pull->cosdim >= 0)
{
for (m = pull->cosdim+1; m < pull->npbcdim; m++)
{
if (pbc->box[m][pull->cosdim] != 0)
{
gmx_fatal(FARGS, "Can not do cosine weighting for trilinic dimensions");
}
}
twopi_box = 2.0*M_PI/pbc->box[pull->cosdim][pull->cosdim];
}
for (g = 0; g < pull->ngroup; g++)
{
pgrp = &pull->group[g];
clear_dvec(com);
clear_dvec(comp);
wmass = 0;
wwmass = 0;
cm = 0;
sm = 0;
cmp = 0;
smp = 0;
ccm = 0;
csm = 0;
ssm = 0;
if (!(g == 0 && PULL_CYL(pull)))
{
if (pgrp->epgrppbc == epgrppbcREFAT)
{
/* Set the pbc atom */
copy_rvec(pull->rbuf[g], x_pbc);
}
w = 1;
for (i = 0; i < pgrp->nat_loc; i++)
{
ii = pgrp->ind_loc[i];
mass = md->massT[ii];
if (pgrp->epgrppbc != epgrppbcCOS)
{
if (pgrp->weight_loc)
{
w = pgrp->weight_loc[i];
}
wm = w*mass;
wmass += wm;
wwmass += wm*w;
if (pgrp->epgrppbc == epgrppbcNONE)
{
/* Plain COM: sum the coordinates */
for (m = 0; m < DIM; m++)
{
com[m] += wm*x[ii][m];
}
if (xp)
{
for (m = 0; m < DIM; m++)
{
comp[m] += wm*xp[ii][m];
}
}
}
else
{
/* Sum the difference with the reference atom */
pbc_dx(pbc, x[ii], x_pbc, dx);
for (m = 0; m < DIM; m++)
{
com[m] += wm*dx[m];
}
if (xp)
{
/* For xp add the difference between xp and x to dx,
* such that we use the same periodic image,
* also when xp has a large displacement.
*/
for (m = 0; m < DIM; m++)
{
comp[m] += wm*(dx[m] + xp[ii][m] - x[ii][m]);
}
}
}
}
else
{
/* Determine cos and sin sums */
csw = cos(x[ii][pull->cosdim]*twopi_box);
snw = sin(x[ii][pull->cosdim]*twopi_box);
cm += csw*mass;
sm += snw*mass;
ccm += csw*csw*mass;
csm += csw*snw*mass;
ssm += snw*snw*mass;
if (xp)
{
csw = cos(xp[ii][pull->cosdim]*twopi_box);
snw = sin(xp[ii][pull->cosdim]*twopi_box);
cmp += csw*mass;
smp += snw*mass;
}
}
}
}
/* Copy local sums to a buffer for global summing */
switch (pgrp->epgrppbc)
{
case epgrppbcNONE:
case epgrppbcREFAT:
copy_dvec(com, pull->dbuf[g*3]);
copy_dvec(comp, pull->dbuf[g*3+1]);
pull->dbuf[g*3+2][0] = wmass;
pull->dbuf[g*3+2][1] = wwmass;
pull->dbuf[g*3+2][2] = 0;
break;
case epgrppbcCOS:
pull->dbuf[g*3 ][0] = cm;
pull->dbuf[g*3 ][1] = sm;
pull->dbuf[g*3 ][2] = 0;
pull->dbuf[g*3+1][0] = ccm;
pull->dbuf[g*3+1][1] = csm;
pull->dbuf[g*3+1][2] = ssm;
pull->dbuf[g*3+2][0] = cmp;
pull->dbuf[g*3+2][1] = smp;
pull->dbuf[g*3+2][2] = 0;
break;
}
}
if (cr && PAR(cr))
{
/* Sum the contributions over the nodes */
gmx_sumd(pull->ngroup*3*DIM, pull->dbuf[0], cr);
}
for (g = 0; g < pull->ngroup; g++)
{
pgrp = &pull->group[g];
if (pgrp->nat > 0 && !(g == 0 && PULL_CYL(pull)))
{
if (pgrp->epgrppbc != epgrppbcCOS)
{
/* Determine the inverse mass */
wmass = pull->dbuf[g*3+2][0];
wwmass = pull->dbuf[g*3+2][1];
invwmass = 1/wmass;
/* invtm==0 signals a frozen group, so then we should keep it zero */
if (pgrp->invtm > 0)
{
pgrp->wscale = wmass/wwmass;
pgrp->invtm = 1.0/(pgrp->wscale*wmass);
}
/* Divide by the total mass */
for (m = 0; m < DIM; m++)
{
pgrp->x[m] = pull->dbuf[g*3 ][m]*invwmass;
if (xp)
{
pgrp->xp[m] = pull->dbuf[g*3+1][m]*invwmass;
}
if (pgrp->epgrppbc == epgrppbcREFAT)
{
pgrp->x[m] += pull->rbuf[g][m];
if (xp)
{
pgrp->xp[m] += pull->rbuf[g][m];
}
}
}
}
else
{
/* Determine the optimal location of the cosine weight */
csw = pull->dbuf[g*3][0];
snw = pull->dbuf[g*3][1];
pgrp->x[pull->cosdim] = atan2_0_2pi(snw, csw)/twopi_box;
/* Set the weights for the local atoms */
wmass = sqrt(csw*csw + snw*snw);
wwmass = (pull->dbuf[g*3+1][0]*csw*csw +
pull->dbuf[g*3+1][1]*csw*snw +
pull->dbuf[g*3+1][2]*snw*snw)/(wmass*wmass);
pgrp->wscale = wmass/wwmass;
pgrp->invtm = 1.0/(pgrp->wscale*wmass);
/* Set the weights for the local atoms */
csw *= pgrp->invtm;
snw *= pgrp->invtm;
for (i = 0; i < pgrp->nat_loc; i++)
{
ii = pgrp->ind_loc[i];
pgrp->weight_loc[i] = csw*cos(twopi_box*x[ii][pull->cosdim]) +
snw*sin(twopi_box*x[ii][pull->cosdim]);
}
if (xp)
{
csw = pull->dbuf[g*3+2][0];
snw = pull->dbuf[g*3+2][1];
pgrp->xp[pull->cosdim] = atan2_0_2pi(snw, csw)/twopi_box;
}
}
if (debug)
{
fprintf(debug, "Pull group %d wmass %f wwmass %f invtm %f\n",
g, wmass, wwmass, pgrp->invtm);
}
}
}
if (PULL_CYL(pull))
{
/* Calculate the COMs for the cyclinder reference groups */
make_cyl_refgrps(cr, pull, md, pbc, t, x, xp);
}
}
/* Apply constraint using SHAKE */
static void do_constraint(t_pull *pull, t_pbc *pbc,
rvec *x, rvec *v,
gmx_bool bMaster, tensor vir,
double dt, double t)
{
dvec *r_ij; /* x[i] com of i in prev. step. Obeys constr. -> r_ij[i] */
dvec unc_ij; /* xp[i] com of i this step, before constr. -> unc_ij */
dvec *rnew; /* current 'new' positions of the groups */
double *dr_tot; /* the total update of the coords */
double ref;
dvec vec;
double d0, inpr;
double lambda, rm, mass, invdt = 0;
gmx_bool bConverged_all, bConverged = FALSE;
int niter = 0, g, c, ii, j, m, max_iter = 100;
double a;
dvec f; /* the pull force */
dvec tmp, tmp3;
t_pull_group *pdyna, *pgrp0, *pgrp1;
t_pull_coord *pcrd;
snew(r_ij, pull->ncoord);
snew(dr_tot, pull->ncoord);
snew(rnew, pull->ngroup);
/* copy the current unconstrained positions for use in iterations. We
iterate until rinew[i] and rjnew[j] obey the constraints. Then
rinew - pull.x_unc[i] is the correction dr to group i */
for (g = 0; g < pull->ngroup; g++)
{
copy_dvec(pull->group[g].xp, rnew[g]);
}
if (PULL_CYL(pull))
{
/* There is only one pull coordinate and reference group */
copy_dvec(pull->dyna[0].xp, rnew[pull->coord[0].group[0]]);
}
/* Determine the constraint directions from the old positions */
for (c = 0; c < pull->ncoord; c++)
{
get_pull_coord_dr(pull, c, pbc, t, r_ij[c]);
/* Store the difference vector at time t for printing */
copy_dvec(r_ij[c], pull->coord[c].dr);
if (debug)
{
fprintf(debug, "Pull coord %d dr %f %f %f\n",
c, r_ij[c][XX], r_ij[c][YY], r_ij[c][ZZ]);
}
if (pull->eGeom == epullgDIR || pull->eGeom == epullgDIRPBC)
{
/* Select the component along vec */
a = 0;
for (m = 0; m < DIM; m++)
{
a += pull->coord[c].vec[m]*r_ij[c][m];
}
for (m = 0; m < DIM; m++)
{
r_ij[c][m] = a*pull->coord[c].vec[m];
}
}
}
bConverged_all = FALSE;
while (!bConverged_all && niter < max_iter)
{
bConverged_all = TRUE;
/* loop over all constraints */
for (c = 0; c < pull->ncoord; c++)
{
dvec dr0, dr1;
pcrd = &pull->coord[c];
pgrp0 = &pull->group[pcrd->group[0]];
pgrp1 = &pull->group[pcrd->group[1]];
/* Get the current difference vector */
low_get_pull_coord_dr(pull, pcrd, pbc, t,
rnew[pcrd->group[1]],
rnew[pcrd->group[0]],
-1, unc_ij);
ref = pcrd->init + pcrd->rate*t;
if (debug)
{
fprintf(debug, "Pull coord %d, iteration %d\n", c, niter);
}
rm = 1.0/(pgrp0->invtm + pgrp1->invtm);
switch (pull->eGeom)
{
case epullgDIST:
if (ref <= 0)
{
gmx_fatal(FARGS, "The pull constraint reference distance for group %d is <= 0 (%f)", c, ref);
}
{
double q, c_a, c_b, c_c;
c_a = diprod(r_ij[c], r_ij[c]);
c_b = diprod(unc_ij, r_ij[c])*2;
c_c = diprod(unc_ij, unc_ij) - dsqr(ref);
if (c_b < 0)
{
q = -0.5*(c_b - sqrt(c_b*c_b - 4*c_a*c_c));
lambda = -q/c_a;
}
else
{
q = -0.5*(c_b + sqrt(c_b*c_b - 4*c_a*c_c));
lambda = -c_c/q;
}
if (debug)
{
fprintf(debug,
"Pull ax^2+bx+c=0: a=%e b=%e c=%e lambda=%e\n",
c_a, c_b, c_c, lambda);
}
}
/* The position corrections dr due to the constraints */
dsvmul(-lambda*rm*pgrp1->invtm, r_ij[c], dr1);
dsvmul( lambda*rm*pgrp0->invtm, r_ij[c], dr0);
dr_tot[c] += -lambda*dnorm(r_ij[c]);
break;
case epullgDIR:
case epullgDIRPBC:
case epullgCYL:
/* A 1-dimensional constraint along a vector */
a = 0;
for (m = 0; m < DIM; m++)
{
vec[m] = pcrd->vec[m];
a += unc_ij[m]*vec[m];
}
/* Select only the component along the vector */
dsvmul(a, vec, unc_ij);
lambda = a - ref;
if (debug)
{
fprintf(debug, "Pull inpr %e lambda: %e\n", a, lambda);
}
/* The position corrections dr due to the constraints */
dsvmul(-lambda*rm*pgrp1->invtm, vec, dr1);
dsvmul( lambda*rm*pgrp0->invtm, vec, dr0);
dr_tot[c] += -lambda;
break;
}
/* DEBUG */
if (debug)
{
int g0, g1;
g0 = pcrd->group[0];
g1 = pcrd->group[1];
low_get_pull_coord_dr(pull, pcrd, pbc, t, rnew[g1], rnew[g0], -1, tmp);
low_get_pull_coord_dr(pull, pcrd, pbc, t, dr1, dr0, -1, tmp3);
fprintf(debug,
"Pull cur %8.5f %8.5f %8.5f j:%8.5f %8.5f %8.5f d: %8.5f\n",
rnew[g0][0], rnew[g0][1], rnew[g0][2],
rnew[g1][0], rnew[g1][1], rnew[g1][2], dnorm(tmp));
fprintf(debug,
"Pull ref %8s %8s %8s %8s %8s %8s d: %8.5f\n",
"", "", "", "", "", "", ref);
fprintf(debug,
"Pull cor %8.5f %8.5f %8.5f j:%8.5f %8.5f %8.5f d: %8.5f\n",
dr0[0], dr0[1], dr0[2],
dr1[0], dr1[1], dr1[2],
dnorm(tmp3));
} /* END DEBUG */
/* Update the COMs with dr */
dvec_inc(rnew[pcrd->group[1]], dr1);
dvec_inc(rnew[pcrd->group[0]], dr0);
}
/* Check if all constraints are fullfilled now */
for (c = 0; c < pull->ncoord; c++)
{
pcrd = &pull->coord[c];
low_get_pull_coord_dr(pull, pcrd, pbc, t,
rnew[pcrd->group[1]],
rnew[pcrd->group[0]],
-1, unc_ij);
switch (pull->eGeom)
{
case epullgDIST:
bConverged = fabs(dnorm(unc_ij) - ref) < pull->constr_tol;
break;
case epullgDIR:
case epullgDIRPBC:
case epullgCYL:
for (m = 0; m < DIM; m++)
{
vec[m] = pcrd->vec[m];
}
inpr = diprod(unc_ij, vec);
dsvmul(inpr, vec, unc_ij);
bConverged =
fabs(diprod(unc_ij, vec) - ref) < pull->constr_tol;
break;
}
if (!bConverged)
{
if (debug)
{
fprintf(debug, "NOT CONVERGED YET: Group %d:"
"d_ref = %f, current d = %f\n",
g, ref, dnorm(unc_ij));
}
bConverged_all = FALSE;
}
}
niter++;
/* if after all constraints are dealt with and bConverged is still TRUE
we're finished, if not we do another iteration */
}
if (niter > max_iter)
{
gmx_fatal(FARGS, "Too many iterations for constraint run: %d", niter);
}
/* DONE ITERATING, NOW UPDATE COORDINATES AND CALC. CONSTRAINT FORCES */
if (v)
{
invdt = 1/dt;
}
/* update atoms in the groups */
for (g = 0; g < pull->ngroup; g++)
{
const t_pull_group *pgrp;
dvec dr;
if (PULL_CYL(pull) && g == pull->coord[0].group[0])
{
pgrp = &pull->dyna[0];
}
else
{
pgrp = &pull->group[g];
}
/* get the final constraint displacement dr for group g */
dvec_sub(rnew[g], pgrp->xp, dr);
/* select components of dr */
for (m = 0; m < DIM; m++)
{
dr[m] *= pull->dim[m];
}
/* update the atom positions */
copy_dvec(dr, tmp);
for (j = 0; j < pgrp->nat_loc; j++)
{
ii = pgrp->ind_loc[j];
if (pgrp->weight_loc)
{
dsvmul(pgrp->wscale*pgrp->weight_loc[j], dr, tmp);
}
for (m = 0; m < DIM; m++)
{
x[ii][m] += tmp[m];
}
if (v)
{
for (m = 0; m < DIM; m++)
{
v[ii][m] += invdt*tmp[m];
}
}
}
}
/* calculate the constraint forces, used for output and virial only */
for (c = 0; c < pull->ncoord; c++)
{
pcrd = &pull->coord[c];
pcrd->f_scal = dr_tot[c]/((pull->group[pcrd->group[0]].invtm + pull->group[pcrd->group[1]].invtm)*dt*dt);
if (vir && bMaster)
{
double f_invr;
/* Add the pull contribution to the virial */
f_invr = pcrd->f_scal/dnorm(r_ij[c]);
for (j = 0; j < DIM; j++)
{
for (m = 0; m < DIM; m++)
{
vir[j][m] -= 0.5*f_invr*r_ij[c][j]*r_ij[c][m];
}
}
}
}
/* finished! I hope. Give back some memory */
sfree(r_ij);
sfree(dr_tot);
sfree(rnew);
}
void init_pull(FILE *fplog, t_inputrec *ir, int nfile, const t_filenm fnm[],
gmx_mtop_t *mtop, t_commrec *cr, const output_env_t oenv, real lambda,
gmx_bool bOutFile, unsigned long Flags)
{
t_pull *pull;
t_pull_group *pgrp;
int c, g, start = 0, end = 0, m;
pull = ir->pull;
pull->ePBC = ir->ePBC;
switch (pull->ePBC)
{
case epbcNONE: pull->npbcdim = 0; break;
case epbcXY: pull->npbcdim = 2; break;
default: pull->npbcdim = 3; break;
}
if (fplog)
{
gmx_bool bAbs, bCos;
bAbs = FALSE;
for (c = 0; c < pull->ncoord; c++)
{
if (pull->group[pull->coord[c].group[0]].nat == 0 ||
pull->group[pull->coord[c].group[1]].nat == 0)
{
bAbs = TRUE;
}
}
fprintf(fplog, "\nWill apply %s COM pulling in geometry '%s'\n",
EPULLTYPE(ir->ePull), EPULLGEOM(pull->eGeom));
fprintf(fplog, "with %d pull coordinate%s and %d group%s\n",
pull->ncoord, pull->ncoord == 1 ? "" : "s",
pull->ngroup, pull->ngroup == 1 ? "" : "s");
if (bAbs)
{
fprintf(fplog, "with an absolute reference\n");
}
bCos = FALSE;
for (g = 0; g < pull->ngroup; g++)
{
if (pull->group[g].nat > 1 &&
pull->group[g].pbcatom < 0)
{
/* We are using cosine weighting */
fprintf(fplog, "Cosine weighting is used for group %d\n", g);
bCos = TRUE;
}
}
if (bCos)
{
please_cite(fplog, "Engin2010");
}
}
/* We always add the virial contribution,
* except for geometry = direction_periodic where this is impossible.
*/
pull->bVirial = (pull->eGeom != epullgDIRPBC);
if (getenv("GMX_NO_PULLVIR") != NULL)
{
if (fplog)
{
fprintf(fplog, "Found env. var., will not add the virial contribution of the COM pull forces\n");
}
pull->bVirial = FALSE;
}
if (cr && PARTDECOMP(cr))
{
pd_at_range(cr, &start, &end);
}
pull->rbuf = NULL;
pull->dbuf = NULL;
pull->dbuf_cyl = NULL;
pull->bRefAt = FALSE;
pull->cosdim = -1;
for (g = 0; g < pull->ngroup; g++)
{
pgrp = &pull->group[g];
pgrp->epgrppbc = epgrppbcNONE;
if (pgrp->nat > 0)
{
/* Determine if we need to take PBC into account for calculating
* the COM's of the pull groups.
*/
for (m = 0; m < pull->npbcdim; m++)
{
if (pull->dim[m] && pgrp->nat > 1)
{
if (pgrp->pbcatom >= 0)
{
pgrp->epgrppbc = epgrppbcREFAT;
pull->bRefAt = TRUE;
}
else
{
if (pgrp->weight)
{
gmx_fatal(FARGS, "Pull groups can not have relative weights and cosine weighting at same time");
}
pgrp->epgrppbc = epgrppbcCOS;
if (pull->cosdim >= 0 && pull->cosdim != m)
{
gmx_fatal(FARGS, "Can only use cosine weighting with pulling in one dimension (use mdp option pull_dim)");
}
pull->cosdim = m;
}
}
}
/* Set the indices */
init_pull_group_index(fplog, cr, start, end, g, pgrp, pull->dim, mtop, ir, lambda);
if (PULL_CYL(pull) && pgrp->invtm == 0)
{
gmx_fatal(FARGS, "Can not have frozen atoms in a cylinder pull group");
}
}
else
{
/* Absolute reference, set the inverse mass to zero */
pgrp->invtm = 0;
pgrp->wscale = 1;
}
}
/* if we use dynamic reference groups, do some initialising for them */
if (PULL_CYL(pull))
{
if (ir->ePull == epullCONSTRAINT && pull->ncoord > 1)
{
/* We can't easily update the single reference group with multiple
* constraints. This would require recalculating COMs.
*/
gmx_fatal(FARGS, "Constraint COM pulling supports only one coordinate with geometry=cylinder, you can use umbrella pulling with multiple coordinates");
}
for (c = 0; c < pull->ncoord; c++)
{
if (pull->group[pull->coord[c].group[0]].nat == 0)
{
gmx_fatal(FARGS, "Dynamic reference groups are not supported when using absolute reference!\n");
}
}
snew(pull->dyna, pull->ncoord);
}
/* Only do I/O when we are doing dynamics and if we are the MASTER */
pull->out_x = NULL;
pull->out_f = NULL;
if (bOutFile)
{
if (pull->nstxout > 0)
{
pull->out_x = open_pull_out(opt2fn("-px", nfile, fnm), pull, oenv, TRUE, Flags);
}
if (pull->nstfout > 0)
{
pull->out_f = open_pull_out(opt2fn("-pf", nfile, fnm), pull, oenv,
FALSE, Flags);
}
}
}
/* Apply constraint using SHAKE */
static void do_constraint(t_pull *pull, t_mdatoms *md, t_pbc *pbc,
rvec *x, rvec *v,
gmx_bool bMaster, tensor vir,
double dt, double t)
{
dvec *r_ij; /* x[i] com of i in prev. step. Obeys constr. -> r_ij[i] */
dvec unc_ij; /* xp[i] com of i this step, before constr. -> unc_ij */
dvec *rinew; /* current 'new' position of group i */
dvec *rjnew; /* current 'new' position of group j */
dvec ref,vec;
double d0,inpr;
double lambda, rm, mass, invdt=0;
gmx_bool bConverged_all,bConverged=FALSE;
int niter=0,g,ii,j,m,max_iter=100;
double q,a,b,c; /* for solving the quadratic equation,
see Num. Recipes in C ed 2 p. 184 */
dvec *dr; /* correction for group i */
dvec ref_dr; /* correction for group j */
dvec f; /* the pull force */
dvec tmp,tmp3;
t_pullgrp *pdyna,*pgrp,*pref;
snew(r_ij,pull->ngrp+1);
if (PULL_CYL(pull))
{
snew(rjnew,pull->ngrp+1);
}
else
{
snew(rjnew,1);
}
snew(dr,pull->ngrp+1);
snew(rinew,pull->ngrp+1);
/* copy the current unconstrained positions for use in iterations. We
iterate until rinew[i] and rjnew[j] obey the constraints. Then
rinew - pull.x_unc[i] is the correction dr to group i */
for(g=1; g<1+pull->ngrp; g++)
{
copy_dvec(pull->grp[g].xp,rinew[g]);
}
if (PULL_CYL(pull))
{
for(g=1; g<1+pull->ngrp; g++)
{
copy_dvec(pull->dyna[g].xp,rjnew[g]);
}
}
else
{
copy_dvec(pull->grp[0].xp,rjnew[0]);
}
/* Determine the constraint directions from the old positions */
for(g=1; g<1+pull->ngrp; g++)
{
get_pullgrp_dr(pull,pbc,g,t,r_ij[g]);
/* Store the difference vector at time t for printing */
copy_dvec(r_ij[g],pull->grp[g].dr);
if (debug)
{
fprintf(debug,"Pull group %d dr %f %f %f\n",
g,r_ij[g][XX],r_ij[g][YY],r_ij[g][ZZ]);
}
if (pull->eGeom == epullgDIR || pull->eGeom == epullgDIRPBC)
{
/* Select the component along vec */
a = 0;
for(m=0; m<DIM; m++)
{
a += pull->grp[g].vec[m]*r_ij[g][m];
}
for(m=0; m<DIM; m++)
{
r_ij[g][m] = a*pull->grp[g].vec[m];
}
}
}
bConverged_all = FALSE;
while (!bConverged_all && niter < max_iter)
{
bConverged_all = TRUE;
/* loop over all constraints */
for(g=1; g<1+pull->ngrp; g++)
{
pgrp = &pull->grp[g];
if (PULL_CYL(pull))
pref = &pull->dyna[g];
else
pref = &pull->grp[0];
/* Get the current difference vector */
get_pullgrps_dr(pull,pbc,g,t,rinew[g],rjnew[PULL_CYL(pull) ? g : 0],
-1,unc_ij);
if (pull->eGeom == epullgPOS)
{
for(m=0; m<DIM; m++)
{
ref[m] = pgrp->init[m] + pgrp->rate*t*pgrp->vec[m];
}
}
else
{
ref[0] = pgrp->init[0] + pgrp->rate*t;
/* Keep the compiler happy */
ref[1] = 0;
ref[2] = 0;
}
if (debug)
{
fprintf(debug,"Pull group %d, iteration %d\n",g,niter);
}
rm = 1.0/(pull->grp[g].invtm + pref->invtm);
switch (pull->eGeom)
{
case epullgDIST:
if (ref[0] <= 0)
{
gmx_fatal(FARGS,"The pull constraint reference distance for group %d is <= 0 (%f)",g,ref[0]);
}
a = diprod(r_ij[g],r_ij[g]);
b = diprod(unc_ij,r_ij[g])*2;
c = diprod(unc_ij,unc_ij) - dsqr(ref[0]);
if (b < 0)
{
q = -0.5*(b - sqrt(b*b - 4*a*c));
lambda = -q/a;
}
else
{
q = -0.5*(b + sqrt(b*b - 4*a*c));
lambda = -c/q;
}
if (debug)
{
fprintf(debug,
"Pull ax^2+bx+c=0: a=%e b=%e c=%e lambda=%e\n",
a,b,c,lambda);
}
/* The position corrections dr due to the constraints */
dsvmul(-lambda*rm*pgrp->invtm, r_ij[g], dr[g]);
dsvmul( lambda*rm*pref->invtm, r_ij[g], ref_dr);
break;
case epullgDIR:
case epullgDIRPBC:
case epullgCYL:
/* A 1-dimensional constraint along a vector */
a = 0;
for(m=0; m<DIM; m++)
{
vec[m] = pgrp->vec[m];
a += unc_ij[m]*vec[m];
}
/* Select only the component along the vector */
dsvmul(a,vec,unc_ij);
lambda = a - ref[0];
if (debug)
{
fprintf(debug,"Pull inpr %e lambda: %e\n",a,lambda);
}
/* The position corrections dr due to the constraints */
dsvmul(-lambda*rm*pull->grp[g].invtm, vec, dr[g]);
dsvmul( lambda*rm* pref->invtm, vec,ref_dr);
break;
case epullgPOS:
for(m=0; m<DIM; m++)
{
if (pull->dim[m])
{
lambda = r_ij[g][m] - ref[m];
/* The position corrections dr due to the constraints */
dr[g][m] = -lambda*rm*pull->grp[g].invtm;
ref_dr[m] = lambda*rm*pref->invtm;
}
else
{
dr[g][m] = 0;
ref_dr[m] = 0;
}
}
break;
}
/* DEBUG */
if (debug)
{
j = (PULL_CYL(pull) ? g : 0);
get_pullgrps_dr(pull,pbc,g,t,rinew[g],rjnew[j],-1,tmp);
get_pullgrps_dr(pull,pbc,g,t,dr[g] ,ref_dr ,-1,tmp3);
fprintf(debug,
"Pull cur %8.5f %8.5f %8.5f j:%8.5f %8.5f %8.5f d: %8.5f\n",
rinew[g][0],rinew[g][1],rinew[g][2],
rjnew[j][0],rjnew[j][1],rjnew[j][2], dnorm(tmp));
if (pull->eGeom == epullgPOS)
{
fprintf(debug,
"Pull ref %8.5f %8.5f %8.5f\n",
pgrp->vec[0],pgrp->vec[1],pgrp->vec[2]);
}
else
{
fprintf(debug,
"Pull ref %8s %8s %8s %8s %8s %8s d: %8.5f %8.5f %8.5f\n",
"","","","","","",ref[0],ref[1],ref[2]);
}
fprintf(debug,
"Pull cor %8.5f %8.5f %8.5f j:%8.5f %8.5f %8.5f d: %8.5f\n",
dr[g][0],dr[g][1],dr[g][2],
ref_dr[0],ref_dr[1],ref_dr[2],
dnorm(tmp3));
fprintf(debug,
"Pull cor %10.7f %10.7f %10.7f\n",
dr[g][0],dr[g][1],dr[g][2]);
} /* END DEBUG */
/* Update the COMs with dr */
dvec_inc(rinew[g], dr[g]);
dvec_inc(rjnew[PULL_CYL(pull) ? g : 0],ref_dr);
}
/* Check if all constraints are fullfilled now */
for(g=1; g<1+pull->ngrp; g++)
{
pgrp = &pull->grp[g];
get_pullgrps_dr(pull,pbc,g,t,rinew[g],rjnew[PULL_CYL(pull) ? g : 0],
-1,unc_ij);
switch (pull->eGeom)
{
case epullgDIST:
bConverged = fabs(dnorm(unc_ij) - ref[0]) < pull->constr_tol;
break;
case epullgDIR:
case epullgDIRPBC:
case epullgCYL:
for(m=0; m<DIM; m++)
{
vec[m] = pgrp->vec[m];
}
inpr = diprod(unc_ij,vec);
dsvmul(inpr,vec,unc_ij);
bConverged =
fabs(diprod(unc_ij,vec) - ref[0]) < pull->constr_tol;
break;
case epullgPOS:
bConverged = TRUE;
for(m=0; m<DIM; m++)
{
if (pull->dim[m] &&
fabs(unc_ij[m] - ref[m]) >= pull->constr_tol)
{
bConverged = FALSE;
}
}
break;
}
if (!bConverged)
{
if (debug)
{
fprintf(debug,"NOT CONVERGED YET: Group %d:"
"d_ref = %f %f %f, current d = %f\n",
g,ref[0],ref[1],ref[2],dnorm(unc_ij));
}
bConverged_all = FALSE;
}
}
niter++;
/* if after all constraints are dealt with and bConverged is still TRUE
we're finished, if not we do another iteration */
}
if (niter > max_iter)
{
gmx_fatal(FARGS,"Too many iterations for constraint run: %d",niter);
}
/* DONE ITERATING, NOW UPDATE COORDINATES AND CALC. CONSTRAINT FORCES */
if (v)
{
invdt = 1/dt;
}
/* update the normal groups */
for(g=1; g<1+pull->ngrp; g++)
{
pgrp = &pull->grp[g];
/* get the final dr and constraint force for group i */
dvec_sub(rinew[g],pgrp->xp,dr[g]);
/* select components of dr */
for(m=0; m<DIM; m++)
{
dr[g][m] *= pull->dim[m];
}
dsvmul(1.0/(pgrp->invtm*dt*dt),dr[g],f);
dvec_inc(pgrp->f,f);
switch (pull->eGeom)
{
case epullgDIST:
for(m=0; m<DIM; m++)
{
pgrp->f_scal += r_ij[g][m]*f[m]/dnorm(r_ij[g]);
}
break;
case epullgDIR:
case epullgDIRPBC:
case epullgCYL:
for(m=0; m<DIM; m++)
{
pgrp->f_scal += pgrp->vec[m]*f[m];
}
break;
case epullgPOS:
break;
}
if (vir && bMaster) {
/* Add the pull contribution to the virial */
for(j=0; j<DIM; j++)
{
for(m=0; m<DIM; m++)
{
vir[j][m] -= 0.5*f[j]*r_ij[g][m];
}
}
}
/* update the atom positions */
copy_dvec(dr[g],tmp);
for(j=0;j<pgrp->nat_loc;j++)
{
ii = pgrp->ind_loc[j];
if (pgrp->weight_loc)
{
dsvmul(pgrp->wscale*pgrp->weight_loc[j],dr[g],tmp);
}
for(m=0; m<DIM; m++)
{
x[ii][m] += tmp[m];
}
if (v)
{
for(m=0; m<DIM; m++)
{
v[ii][m] += invdt*tmp[m];
}
}
}
}
/* update the reference groups */
if (PULL_CYL(pull))
{
/* update the dynamic reference groups */
for(g=1; g<1+pull->ngrp; g++)
{
pdyna = &pull->dyna[g];
dvec_sub(rjnew[g],pdyna->xp,ref_dr);
/* select components of ref_dr */
for(m=0; m<DIM; m++)
{
ref_dr[m] *= pull->dim[m];
}
for(j=0;j<pdyna->nat_loc;j++)
{
/* reset the atoms with dr, weighted by w_i */
dsvmul(pdyna->wscale*pdyna->weight_loc[j],ref_dr,tmp);
ii = pdyna->ind_loc[j];
for(m=0; m<DIM; m++)
{
x[ii][m] += tmp[m];
}
if (v)
{
for(m=0; m<DIM; m++)
{
v[ii][m] += invdt*tmp[m];
}
}
}
}
}
else
{
pgrp = &pull->grp[0];
/* update the reference group */
dvec_sub(rjnew[0],pgrp->xp, ref_dr);
/* select components of ref_dr */
for(m=0;m<DIM;m++)
{
ref_dr[m] *= pull->dim[m];
}
copy_dvec(ref_dr,tmp);
for(j=0; j<pgrp->nat_loc;j++)
{
ii = pgrp->ind_loc[j];
if (pgrp->weight_loc)
{
dsvmul(pgrp->wscale*pgrp->weight_loc[j],ref_dr,tmp);
}
for(m=0; m<DIM; m++)
{
x[ii][m] += tmp[m];
}
if (v)
{
for(m=0; m<DIM; m++)
{
v[ii][m] += invdt*tmp[m];
}
}
}
}
/* finished! I hope. Give back some memory */
sfree(r_ij);
sfree(rinew);
sfree(rjnew);
sfree(dr);
}
static FILE *open_pull_out(const char *fn,t_pull *pull,const output_env_t oenv,
gmx_bool bCoord, unsigned long Flags)
{
FILE *fp;
int nsets,g,m;
char **setname,buf[10];
if(Flags & MD_APPENDFILES)
{
fp = gmx_fio_fopen(fn,"a+");
}
else
{
fp = gmx_fio_fopen(fn,"w+");
if (bCoord)
{
xvgr_header(fp,"Pull COM", "Time (ps)","Position (nm)",
exvggtXNY,oenv);
}
else
{
xvgr_header(fp,"Pull force","Time (ps)","Force (kJ/mol/nm)",
exvggtXNY,oenv);
}
snew(setname,(1+pull->ngrp)*DIM);
nsets = 0;
for(g=0; g<1+pull->ngrp; g++)
{
if (pull->grp[g].nat > 0 &&
(g > 0 || (bCoord && !PULL_CYL(pull))))
{
if (bCoord || pull->eGeom == epullgPOS)
{
if (PULL_CYL(pull))
{
for(m=0; m<DIM; m++)
{
if (pull->dim[m])
{
sprintf(buf,"%d %s%c",g,"c",'X'+m);
setname[nsets] = strdup(buf);
nsets++;
}
}
}
for(m=0; m<DIM; m++)
{
if (pull->dim[m])
{
sprintf(buf,"%d %s%c",
g,(bCoord && g > 0)?"d":"",'X'+m);
setname[nsets] = strdup(buf);
nsets++;
}
}
}
else
{
sprintf(buf,"%d",g);
setname[nsets] = strdup(buf);
nsets++;
}
}
}
if (bCoord || nsets > 1)
{
xvgr_legend(fp,nsets,(const char**)setname,oenv);
}
for(g=0; g<nsets; g++)
{
sfree(setname[g]);
}
sfree(setname);
}
return fp;
}
