void calc_mu(int start,int homenr,rvec x[],real q[],real qB[],
int nChargePerturbed,
dvec mu,dvec mu_B)
{
int i,end,m;
end = start + homenr;
clear_dvec(mu);
for(i=start; (i<end); i++)
for(m=0; (m<DIM); m++)
mu[m] += q[i]*x[i][m];
for(m=0; (m<DIM); m++)
mu[m] *= ENM2DEBYE;
if (nChargePerturbed) {
clear_dvec(mu_B);
for(i=start; (i<end); i++)
for(m=0; (m<DIM); m++)
mu_B[m] += qB[i]*x[i][m];
for(m=0; (m<DIM); m++)
mu_B[m] *= ENM2DEBYE;
} else {
copy_dvec(mu,mu_B);
}
}
static void low_get_pull_coord_dr(const t_pull *pull,
const t_pull_coord *pcrd,
const t_pbc *pbc, double t,
dvec xg, dvec xref, double max_dist2,
dvec dr)
{
const t_pull_group *pgrp0, *pgrp1;
int m;
dvec xrefr, dref = {0, 0, 0};
double dr2;
pgrp0 = &pull->group[pcrd->group[0]];
pgrp1 = &pull->group[pcrd->group[1]];
/* Only the first group can be an absolute reference, in that case nat=0 */
if (pgrp0->nat == 0)
{
for (m = 0; m < DIM; m++)
{
xref[m] = pcrd->origin[m];
}
}
copy_dvec(xref, xrefr);
if (pull->eGeom == epullgDIRPBC)
{
for (m = 0; m < DIM; m++)
{
dref[m] = (pcrd->init + pcrd->rate*t)*pcrd->vec[m];
}
/* Add the reference position, so we use the correct periodic image */
dvec_inc(xrefr, dref);
}
pbc_dx_d(pbc, xg, xrefr, dr);
dr2 = 0;
for (m = 0; m < DIM; m++)
{
dr[m] *= pull->dim[m];
dr2 += dr[m]*dr[m];
}
if (max_dist2 >= 0 && dr2 > 0.98*0.98*max_dist2)
{
gmx_fatal(FARGS, "Distance between pull groups %d and %d (%f nm) is larger than 0.49 times the box size (%f)",
pcrd->group[0], pcrd->group[1], sqrt(dr2), sqrt(max_dist2));
}
if (pull->eGeom == epullgDIRPBC)
{
dvec_inc(dr, dref);
}
}
void calc_mu(int start, int homenr, rvec x[], real q[], real qB[],
int nChargePerturbed,
dvec mu, dvec mu_B)
{
int i, end, m;
double mu_x, mu_y, mu_z;
end = start + homenr;
mu_x = mu_y = mu_z = 0.0;
#pragma omp parallel for reduction(+: mu_x, mu_y, mu_z) schedule(static) \
num_threads(gmx_omp_nthreads_get(emntDefault))
for (i = start; i < end; i++)
{
mu_x += q[i]*x[i][XX];
mu_y += q[i]*x[i][YY];
mu_z += q[i]*x[i][ZZ];
}
mu[XX] = mu_x;
mu[YY] = mu_y;
mu[ZZ] = mu_z;
for (m = 0; (m < DIM); m++)
{
mu[m] *= ENM2DEBYE;
}
if (nChargePerturbed)
{
mu_x = mu_y = mu_z = 0.0;
#pragma omp parallel for reduction(+: mu_x, mu_y, mu_z) schedule(static) \
num_threads(gmx_omp_nthreads_get(emntDefault))
for (i = start; i < end; i++)
{
mu_x += qB[i]*x[i][XX];
mu_y += qB[i]*x[i][YY];
mu_z += qB[i]*x[i][ZZ];
}
mu_B[XX] = mu_x * ENM2DEBYE;
mu_B[YY] = mu_y * ENM2DEBYE;
mu_B[ZZ] = mu_z * ENM2DEBYE;
}
else
{
copy_dvec(mu, mu_B);
}
}
static void get_pullgrps_dr(const t_pull *pull,const t_pbc *pbc,int g,double t,
dvec xg,dvec xref,double max_dist2,
dvec dr)
{
t_pullgrp *pref,*pgrp;
int m;
dvec xrefr,dref={0,0,0};
double dr2;
pgrp = &pull->grp[g];
copy_dvec(xref,xrefr);
if (pull->eGeom == epullgDIRPBC)
{
for(m=0; m<DIM; m++)
{
dref[m] = (pgrp->init[0] + pgrp->rate*t)*pull->grp[g].vec[m];
}
/* Add the reference position, so we use the correct periodic image */
dvec_inc(xrefr,dref);
}
pbc_dx_d(pbc, xg, xrefr, dr);
dr2 = 0;
for(m=0; m<DIM; m++)
{
dr[m] *= pull->dim[m];
dr2 += dr[m]*dr[m];
}
if (max_dist2 >= 0 && dr2 > 0.98*0.98*max_dist2)
{
gmx_fatal(FARGS,"Distance of pull group %d (%f nm) is larger than 0.49 times the box size (%f)",g,sqrt(dr2),sqrt(max_dist2));
}
if (pull->eGeom == epullgDIRPBC)
{
dvec_inc(dr,dref);
}
}
/* 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);
}
}
void gamlr(int *famid, // 1 gaus, 2 bin, 3 pois
int *n_in, // nobs
int *p_in, // nvar
int *N_in, // length of nonzero x entries
int *xi_in, // length-l row ids for nonzero x
int *xp_in, // length-p+1 pointers to each column start
double *xv_in, // nonzero x entry values
double *y_in, // length-n y
int *prexx, // indicator for pre-calc xx
double *xxv_in, // dense columns of upper tri for xx
double *eta, // length-n fixed shifts (assumed zero for gaussian)
double *varweight, // length-p weights
double *obsweight, // length-n weights
int *standardize, // whether to scale penalty by sd(x_j)
int *nlam, // length of the path
double *delta, // path stepsize
double *penscale, // gamma in the GL paper
double *thresh, // cd convergence
int *maxit, // cd max iterations
double *lambda, // output lambda
double *deviance, // output deviance
double *df, // output df
double *alpha, // output intercepts
double *beta, // output coefficients
int *exits, // exit status. 0 is normal
int *verb) // talk?
{
dirty = 1; // flag to say the function has been called
// time stamp for periodic R interaction
time_t itime = time(NULL);
/** Build global variables **/
fam = *famid;
n = *n_in;
p = *p_in;
nd = (double) n;
pd = (double) p;
N = *N_in;
W = varweight;
V = obsweight;
E = eta;
Y = y_in;
xi = xi_in;
xp = xp_in;
xv = xv_in;
doxx = *prexx;
xxv = xxv_in;
H = new_dvec(p);
checkdata(*standardize);
A=0.0;
B = new_dzero(p);
G = new_dzero(p);
ag0 = new_dzero(p);
gam = *penscale;
npass = itertotal = 0;
// some local variables
double Lold, NLLHD, Lsat;
int s;
// family dependent settings
switch( fam )
{
case 2:
nllhd = &bin_nllhd;
reweight = &bin_reweight;
A = log(ybar/(1-ybar));
Lsat = 0.0;
break;
case 3:
nllhd = &po_nllhd;
reweight = &po_reweight;
A = log(ybar);
// nonzero saturated deviance
Lsat = ysum;
for(int i=0; i<n; i++)
if(Y[i]!=0) Lsat += -Y[i]*log(Y[i]);
break;
default:
fam = 1; // if it wasn't already
nllhd = &lin_nllhd;
A = (ysum - sum_dvec(eta,n))/nd;
Lsat=0.0;
}
if(fam!=1){
Z = new_dvec(n);
vxbar = new_dvec(p);
vxz = new_dvec(p);
}
else{
Z = Y;
vxz = new_dzero(p);
if(V[0]!=0){
vxbar = new_dvec(p);
vstats();
}
else{
vxbar = xbar;
vsum = nd;
for(int j=0; j<p; j++)
for(int i=xp[j]; i<xp[j+1]; i++)
vxz[j] += xv[i]*Z[xi[i]];
}
}
l1pen = INFINITY;
Lold = INFINITY;
NLLHD = nllhd(n, A, E, Y);
if(*verb)
speak("*** n=%d observations and p=%d covariates ***\n", n,p);
// move along the path
for(s=0; s<*nlam; s++){
// deflate the penalty
if(s>0)
lambda[s] = lambda[s-1]*(*delta);
l1pen = lambda[s]*nd;
// run descent
exits[s] = cdsolve(*thresh,*maxit);
// update parameters and objective
itertotal += npass;
Lold = NLLHD;
NLLHD = nllhd(n, A, E, Y);
deviance[s] = 2.0*(NLLHD - Lsat);
df[s] = dof(s, lambda, NLLHD);
alpha[s] = A;
copy_dvec(&beta[s*p],B,p);
if(s==0) *thresh *= deviance[0]; // relativism
// gamma lasso updating
for(int j=0; j<p; j++)
if(isfinite(gam)){
if( (W[j]>0.0) & isfinite(W[j]) )
W[j] = 1.0/(1.0+gam*fabs(B[j]));
} else if(B[j]!=0.0){
W[j] = 0.0;
}
// verbalize
if(*verb)
speak("segment %d: lambda = %.4g, dev = %.4g, npass = %d\n",
s+1, lambda[s], deviance[s], npass);
// exit checks
if(deviance[s]<0.0){
exits[s] = 1;
shout("Warning: negative deviance. ");
}
if(df[s] >= nd){
exits[s] = 1;
shout("Warning: saturated model. ");
}
if(exits[s]){
shout("Finishing path early.\n");
*nlam = s; break; }
itime = interact(itime);
}
*maxit = itertotal;
gamlr_cleanup();
}
/* calculates center of mass of selection index from all coordinates x */
void pull_calc_coms(t_commrec *cr,
struct pull_t *pull, t_mdatoms *md, t_pbc *pbc, double t,
rvec x[], rvec *xp)
{
int g;
real twopi_box = 0;
pull_comm_t *comm;
comm = &pull->comm;
if (comm->rbuf == NULL)
{
snew(comm->rbuf, pull->ngroup);
}
if (comm->dbuf == NULL)
{
snew(comm->dbuf, 3*pull->ngroup);
}
if (pull->bRefAt && pull->bSetPBCatoms)
{
pull_set_pbcatoms(cr, pull, x, comm->rbuf);
if (cr != NULL && DOMAINDECOMP(cr))
{
/* We can keep these PBC reference coordinates fixed for nstlist
* steps, since atoms won't jump over PBC.
* This avoids a global reduction at the next nstlist-1 steps.
* Note that the exact values of the pbc reference coordinates
* are irrelevant, as long all atoms in the group are within
* half a box distance of the reference coordinate.
*/
pull->bSetPBCatoms = FALSE;
}
}
if (pull->cosdim >= 0)
{
int m;
assert(pull->npbcdim <= DIM);
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++)
{
pull_group_work_t *pgrp;
pgrp = &pull->group[g];
if (pgrp->bCalcCOM)
{
if (pgrp->epgrppbc != epgrppbcCOS)
{
dvec com, comp;
double wmass, wwmass;
rvec x_pbc = { 0, 0, 0 };
int i;
clear_dvec(com);
clear_dvec(comp);
wmass = 0;
wwmass = 0;
if (pgrp->epgrppbc == epgrppbcREFAT)
{
/* Set the pbc atom */
copy_rvec(comm->rbuf[g], x_pbc);
}
for (i = 0; i < pgrp->nat_loc; i++)
{
int ii, m;
real mass, wm;
ii = pgrp->ind_loc[i];
mass = md->massT[ii];
if (pgrp->weight_loc == NULL)
{
wm = mass;
wmass += wm;
}
else
{
real w;
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
{
rvec dx;
/* 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]);
}
}
}
}
/* We do this check after the loop above to avoid more nesting.
* If we have a single-atom group the mass is irrelevant, so
* we can remove the mass factor to avoid division by zero.
* Note that with constraint pulling the mass does matter, but
* in that case a check group mass != 0 has been done before.
*/
if (pgrp->params.nat == 1 && pgrp->nat_loc == 1 && wmass == 0)
{
int m;
/* Copy the single atom coordinate */
for (m = 0; m < DIM; m++)
{
com[m] = x[pgrp->ind_loc[0]][m];
}
/* Set all mass factors to 1 to get the correct COM */
wmass = 1;
wwmass = 1;
}
if (pgrp->weight_loc == NULL)
{
wwmass = wmass;
}
/* Copy local sums to a buffer for global summing */
copy_dvec(com, comm->dbuf[g*3]);
copy_dvec(comp, comm->dbuf[g*3 + 1]);
comm->dbuf[g*3 + 2][0] = wmass;
comm->dbuf[g*3 + 2][1] = wwmass;
comm->dbuf[g*3 + 2][2] = 0;
}
else
{
/* Cosine weighting geometry */
double cm, sm, cmp, smp, ccm, csm, ssm, csw, snw;
int i;
cm = 0;
sm = 0;
cmp = 0;
smp = 0;
ccm = 0;
csm = 0;
ssm = 0;
for (i = 0; i < pgrp->nat_loc; i++)
{
int ii;
real mass;
ii = pgrp->ind_loc[i];
mass = md->massT[ii];
/* 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 */
comm->dbuf[g*3 ][0] = cm;
comm->dbuf[g*3 ][1] = sm;
comm->dbuf[g*3 ][2] = 0;
comm->dbuf[g*3+1][0] = ccm;
comm->dbuf[g*3+1][1] = csm;
comm->dbuf[g*3+1][2] = ssm;
comm->dbuf[g*3+2][0] = cmp;
comm->dbuf[g*3+2][1] = smp;
comm->dbuf[g*3+2][2] = 0;
}
}
}
pull_reduce_double(cr, comm, pull->ngroup*3*DIM, comm->dbuf[0]);
for (g = 0; g < pull->ngroup; g++)
{
pull_group_work_t *pgrp;
pgrp = &pull->group[g];
if (pgrp->params.nat > 0 && pgrp->bCalcCOM)
{
if (pgrp->epgrppbc != epgrppbcCOS)
{
double wmass, wwmass;
int m;
/* Determine the inverse mass */
wmass = comm->dbuf[g*3+2][0];
wwmass = comm->dbuf[g*3+2][1];
pgrp->mwscale = 1.0/wmass;
/* invtm==0 signals a frozen group, so then we should keep it zero */
if (pgrp->invtm != 0)
{
pgrp->wscale = wmass/wwmass;
pgrp->invtm = wwmass/(wmass*wmass);
}
/* Divide by the total mass */
for (m = 0; m < DIM; m++)
{
pgrp->x[m] = comm->dbuf[g*3 ][m]*pgrp->mwscale;
if (xp)
{
pgrp->xp[m] = comm->dbuf[g*3+1][m]*pgrp->mwscale;
}
if (pgrp->epgrppbc == epgrppbcREFAT)
{
pgrp->x[m] += comm->rbuf[g][m];
if (xp)
{
pgrp->xp[m] += comm->rbuf[g][m];
}
}
}
}
else
{
/* Cosine weighting geometry */
double csw, snw, wmass, wwmass;
int i, ii;
/* Determine the optimal location of the cosine weight */
csw = comm->dbuf[g*3][0];
snw = comm->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 = (comm->dbuf[g*3+1][0]*csw*csw +
comm->dbuf[g*3+1][1]*csw*snw +
comm->dbuf[g*3+1][2]*snw*snw)/(wmass*wmass);
pgrp->mwscale = 1.0/wmass;
pgrp->wscale = wmass/wwmass;
pgrp->invtm = wwmass/(wmass*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 = comm->dbuf[g*3+2][0];
snw = comm->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 invtm %f\n",
g, 1.0/pgrp->mwscale, pgrp->invtm);
}
}
}
if (pull->bCylinder)
{
/* Calculate the COMs for the cyclinder reference groups */
make_cyl_refgrps(cr, pull, md, pbc, t, x);
}
}
static void make_cyl_refgrps(t_commrec *cr, struct pull_t *pull, t_mdatoms *md,
t_pbc *pbc, double t, rvec *x)
{
/* The size and stride per coord for the reduction buffer */
const int stride = 9;
int c, i, ii, m, start, end;
rvec g_x, dx, dir;
double inv_cyl_r2;
pull_comm_t *comm;
gmx_ga2la_t *ga2la = NULL;
comm = &pull->comm;
if (comm->dbuf_cyl == NULL)
{
snew(comm->dbuf_cyl, pull->ncoord*stride);
}
if (cr && DOMAINDECOMP(cr))
{
ga2la = cr->dd->ga2la;
}
start = 0;
end = md->homenr;
inv_cyl_r2 = 1.0/gmx::square(pull->params.cylinder_r);
/* loop over all groups to make a reference group for each*/
for (c = 0; c < pull->ncoord; c++)
{
pull_coord_work_t *pcrd;
double sum_a, wmass, wwmass;
dvec radf_fac0, radf_fac1;
pcrd = &pull->coord[c];
sum_a = 0;
wmass = 0;
wwmass = 0;
clear_dvec(radf_fac0);
clear_dvec(radf_fac1);
if (pcrd->params.eGeom == epullgCYL)
{
pull_group_work_t *pref, *pgrp, *pdyna;
/* pref will be the same group for all pull coordinates */
pref = &pull->group[pcrd->params.group[0]];
pgrp = &pull->group[pcrd->params.group[1]];
pdyna = &pull->dyna[c];
copy_rvec(pcrd->vec, dir);
pdyna->nat_loc = 0;
/* We calculate distances with respect to the reference location
* of this cylinder group (g_x), which we already have now since
* we reduced the other group COM over the ranks. This resolves
* any PBC issues and we don't need to use a PBC-atom here.
*/
if (pcrd->params.rate != 0)
{
/* With rate=0, value_ref is set initially */
pcrd->value_ref = pcrd->params.init + pcrd->params.rate*t;
}
for (m = 0; m < DIM; m++)
{
g_x[m] = pgrp->x[m] - pcrd->vec[m]*pcrd->value_ref;
}
/* loop over all atoms in the main ref group */
for (i = 0; i < pref->params.nat; i++)
{
ii = pref->params.ind[i];
if (ga2la)
{
if (!ga2la_get_home(ga2la, pref->params.ind[i], &ii))
{
ii = -1;
}
}
if (ii >= start && ii < end)
{
double dr2, dr2_rel, inp;
dvec dr;
pbc_dx_aiuc(pbc, x[ii], g_x, dx);
inp = iprod(dir, dx);
dr2 = 0;
for (m = 0; m < DIM; m++)
{
/* Determine the radial components */
dr[m] = dx[m] - inp*dir[m];
dr2 += dr[m]*dr[m];
}
dr2_rel = dr2*inv_cyl_r2;
if (dr2_rel < 1)
{
double mass, weight, dweight_r;
dvec mdw;
/* add to index, to sum of COM, to weight array */
if (pdyna->nat_loc >= pdyna->nalloc_loc)
{
pdyna->nalloc_loc = over_alloc_large(pdyna->nat_loc+1);
srenew(pdyna->ind_loc, pdyna->nalloc_loc);
srenew(pdyna->weight_loc, pdyna->nalloc_loc);
srenew(pdyna->mdw, pdyna->nalloc_loc);
srenew(pdyna->dv, pdyna->nalloc_loc);
}
pdyna->ind_loc[pdyna->nat_loc] = ii;
mass = md->massT[ii];
/* The radial weight function is 1-2x^2+x^4,
* where x=r/cylinder_r. Since this function depends
* on the radial component, we also get radial forces
* on both groups.
*/
weight = 1 + (-2 + dr2_rel)*dr2_rel;
dweight_r = (-4 + 4*dr2_rel)*inv_cyl_r2;
pdyna->weight_loc[pdyna->nat_loc] = weight;
sum_a += mass*weight*inp;
wmass += mass*weight;
wwmass += mass*weight*weight;
dsvmul(mass*dweight_r, dr, mdw);
copy_dvec(mdw, pdyna->mdw[pdyna->nat_loc]);
/* Currently we only have the axial component of the
* distance (inp) up to an unkown offset. We add this
* offset after the reduction needs to determine the
* COM of the cylinder group.
*/
pdyna->dv[pdyna->nat_loc] = inp;
for (m = 0; m < DIM; m++)
{
radf_fac0[m] += mdw[m];
radf_fac1[m] += mdw[m]*inp;
}
pdyna->nat_loc++;
}
}
}
}
comm->dbuf_cyl[c*stride+0] = wmass;
comm->dbuf_cyl[c*stride+1] = wwmass;
comm->dbuf_cyl[c*stride+2] = sum_a;
comm->dbuf_cyl[c*stride+3] = radf_fac0[XX];
comm->dbuf_cyl[c*stride+4] = radf_fac0[YY];
comm->dbuf_cyl[c*stride+5] = radf_fac0[ZZ];
comm->dbuf_cyl[c*stride+6] = radf_fac1[XX];
comm->dbuf_cyl[c*stride+7] = radf_fac1[YY];
comm->dbuf_cyl[c*stride+8] = radf_fac1[ZZ];
}
if (cr != NULL && PAR(cr))
{
/* Sum the contributions over the ranks */
pull_reduce_double(cr, comm, pull->ncoord*stride, comm->dbuf_cyl);
}
for (c = 0; c < pull->ncoord; c++)
{
pull_coord_work_t *pcrd;
pcrd = &pull->coord[c];
if (pcrd->params.eGeom == epullgCYL)
{
pull_group_work_t *pdyna, *pgrp;
double wmass, wwmass, dist;
pdyna = &pull->dyna[c];
pgrp = &pull->group[pcrd->params.group[1]];
wmass = comm->dbuf_cyl[c*stride+0];
wwmass = comm->dbuf_cyl[c*stride+1];
pdyna->mwscale = 1.0/wmass;
/* Cylinder pulling can't be used with constraints, but we set
* wscale and invtm anyhow, in case someone would like to use them.
*/
pdyna->wscale = wmass/wwmass;
pdyna->invtm = wwmass/(wmass*wmass);
/* We store the deviation of the COM from the reference location
* used above, since we need it when we apply the radial forces
* to the atoms in the cylinder group.
*/
pcrd->cyl_dev = 0;
for (m = 0; m < DIM; m++)
{
g_x[m] = pgrp->x[m] - pcrd->vec[m]*pcrd->value_ref;
dist = -pcrd->vec[m]*comm->dbuf_cyl[c*stride+2]*pdyna->mwscale;
pdyna->x[m] = g_x[m] - dist;
pcrd->cyl_dev += dist;
}
/* Now we know the exact COM of the cylinder reference group,
* we can determine the radial force factor (ffrad) that when
* multiplied with the axial pull force will give the radial
* force on the pulled (non-cylinder) group.
*/
for (m = 0; m < DIM; m++)
{
pcrd->ffrad[m] = (comm->dbuf_cyl[c*stride+6+m] +
comm->dbuf_cyl[c*stride+3+m]*pcrd->cyl_dev)/wmass;
}
if (debug)
{
fprintf(debug, "Pull cylinder group %d:%8.3f%8.3f%8.3f m:%8.3f\n",
c, pdyna->x[0], pdyna->x[1],
pdyna->x[2], 1.0/pdyna->invtm);
fprintf(debug, "ffrad %8.3f %8.3f %8.3f\n",
pcrd->ffrad[XX], pcrd->ffrad[YY], pcrd->ffrad[ZZ]);
}
}
}
}
/* 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);
}
/* 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);
}
void pbc_dx_d(const t_pbc *pbc, const dvec x1, const dvec x2, dvec dx)
{
int i, j;
dvec dx_start, trial;
double d2min, d2trial;
gmx_bool bRot;
dvec_sub(x1, x2, dx);
switch (pbc->ePBCDX)
{
case epbcdxRECTANGULAR:
case epbcdx2D_RECT:
for (i = 0; i < DIM; i++)
{
if (i != pbc->dim)
{
while (dx[i] > pbc->hbox_diag[i])
{
dx[i] -= pbc->fbox_diag[i];
}
while (dx[i] <= pbc->mhbox_diag[i])
{
dx[i] += pbc->fbox_diag[i];
}
}
}
break;
case epbcdxTRICLINIC:
case epbcdx2D_TRIC:
d2min = 0;
for (i = DIM-1; i >= 0; i--)
{
if (i != pbc->dim)
{
while (dx[i] > pbc->hbox_diag[i])
{
for (j = i; j >= 0; j--)
{
dx[j] -= pbc->box[i][j];
}
}
while (dx[i] <= pbc->mhbox_diag[i])
{
for (j = i; j >= 0; j--)
{
dx[j] += pbc->box[i][j];
}
}
d2min += dx[i]*dx[i];
}
}
if (d2min > pbc->max_cutoff2)
{
copy_dvec(dx, dx_start);
/* Now try all possible shifts, when the distance is within max_cutoff
* it must be the shortest possible distance.
*/
i = 0;
while ((d2min > pbc->max_cutoff2) && (i < pbc->ntric_vec))
{
for (j = 0; j < DIM; j++)
{
trial[j] = dx_start[j] + pbc->tric_vec[i][j];
}
d2trial = 0;
for (j = 0; j < DIM; j++)
{
if (j != pbc->dim)
{
d2trial += trial[j]*trial[j];
}
}
if (d2trial < d2min)
{
copy_dvec(trial, dx);
d2min = d2trial;
}
i++;
}
}
break;
case epbcdxSCREW_RECT:
/* The shift definition requires x first */
bRot = FALSE;
while (dx[XX] > pbc->hbox_diag[XX])
{
dx[XX] -= pbc->fbox_diag[XX];
bRot = !bRot;
}
while (dx[XX] <= pbc->mhbox_diag[XX])
{
dx[XX] += pbc->fbox_diag[YY];
bRot = !bRot;
}
if (bRot)
{
/* Rotate around the x-axis in the middle of the box */
dx[YY] = pbc->box[YY][YY] - x1[YY] - x2[YY];
dx[ZZ] = pbc->box[ZZ][ZZ] - x1[ZZ] - x2[ZZ];
}
/* Normal pbc for y and z */
for (i = YY; i <= ZZ; i++)
{
while (dx[i] > pbc->hbox_diag[i])
{
dx[i] -= pbc->fbox_diag[i];
}
while (dx[i] <= pbc->mhbox_diag[i])
{
dx[i] += pbc->fbox_diag[i];
}
}
break;
case epbcdxNOPBC:
case epbcdxUNSUPPORTED:
break;
default:
gmx_fatal(FARGS, "Internal error in pbc_dx, set_pbc has not been called");
break;
}
}