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);
}
}
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);
}
}
