static void
init_output_pos(t_topology * /* top */, gmx_ana_selvalue_t *out, void *data)
{
t_methoddata_pos *d = (t_methoddata_pos *)data;
gmx_ana_poscalc_init_pos(d->pc, out->u.p);
}
/*!
* \param[in] top Topology data structure.
* \param[in,out] out Pointer to output data structure.
* \param[in,out] data Should point to \c t_methoddata_pos.
* \returns 0 for success.
*/
static int
init_output_pos(t_topology *top, gmx_ana_selvalue_t *out, void *data)
{
t_methoddata_pos *d = (t_methoddata_pos *)data;
gmx_ana_poscalc_init_pos(d->pc, out->u.p);
gmx_ana_pos_set_evalgrp(out->u.p, &d->g);
return 0;
}
void PositionCalculationCollection::initEvaluation()
{
if (impl_->bInit_)
{
return;
}
gmx_ana_poscalc_t *pc = impl_->first_;
while (pc)
{
/* Initialize position storage for base calculations */
if (pc->p)
{
gmx_ana_poscalc_init_pos(pc, pc->p);
}
/* Construct the mapping of the base positions */
if (pc->sbase)
{
int bi, bj;
snew(pc->baseid, pc->b.nr);
for (bi = bj = 0; bi < pc->b.nr; ++bi, ++bj)
{
while (pc->sbase->b.a[pc->sbase->b.index[bj]] != pc->b.a[pc->b.index[bi]])
{
++bj;
}
pc->baseid[bi] = bj;
}
}
/* Free the block data for dynamic calculations */
if (pc->flags & POS_DYNAMIC)
{
if (pc->b.nalloc_index > 0)
{
sfree(pc->b.index);
pc->b.nalloc_index = 0;
}
if (pc->b.nalloc_a > 0)
{
sfree(pc->b.a);
pc->b.nalloc_a = 0;
}
}
pc = pc->next;
}
impl_->bInit_ = true;
}
/*!
* \param[in,out] pcc Position calculation collection to initialize.
*
* This function does some final initialization of the data structures in the
* collection to prepare them for evaluation.
* After this function has been called, it is no longer possible to add new
* calculations to the collection.
*
* This function is automatically called by gmx_ana_poscalc_init_frame()
* if not called by the user earlier.
* Multiple calls to the function are ignored.
*/
void
gmx_ana_poscalc_init_eval(gmx_ana_poscalc_coll_t *pcc)
{
gmx_ana_poscalc_t *pc;
int bi, bj;
if (pcc->bInit)
{
return;
}
pc = pcc->first;
while (pc)
{
/* Initialize position storage for base calculations */
if (pc->p)
{
gmx_ana_poscalc_init_pos(pc, pc->p);
}
/* Construct the mapping of the base positions */
if (pc->sbase)
{
snew(pc->baseid, pc->b.nr);
for (bi = bj = 0; bi < pc->b.nr; ++bi, ++bj)
{
while (pc->sbase->b.a[pc->sbase->b.index[bj]] != pc->b.a[pc->b.index[bi]])
{
++bj;
}
pc->baseid[bi] = bj;
}
}
/* Free the block data for dynamic calculations */
if ((pc->flags & POS_DYNAMIC) && pc->b.nalloc_index > 0)
{
sfree(pc->b.index);
sfree(pc->b.a);
pc->b.nalloc_index = 0;
pc->b.nalloc_a = 0;
}
pc = pc->next;
}
pcc->bInit = TRUE;
}
