void
SelectionCollection::setOutputPosType(const char *type)
{
GMX_RELEASE_ASSERT(type != NULL, "Cannot assign NULL position type");
//! Check that the type is valid.
e_poscalc_t dummytype;
int dummyflags;
gmx_ana_poscalc_type_from_enum(type, &dummytype, &dummyflags);
_impl->_spost = type;
}
bool
SelectionCollection::requiresTopology() const
{
t_selelem *sel;
e_poscalc_t type;
int flags;
if (!_impl->_rpost.empty())
{
flags = 0;
// Should not throw, because has been checked earlier.
gmx_ana_poscalc_type_from_enum(_impl->_rpost.c_str(), &type, &flags);
if (type != POS_ATOM)
{
return true;
}
}
if (!_impl->_spost.empty())
{
flags = 0;
// Should not throw, because has been checked earlier.
gmx_ana_poscalc_type_from_enum(_impl->_spost.c_str(), &type, &flags);
if (type != POS_ATOM)
{
return true;
}
}
sel = _impl->_sc.root;
while (sel)
{
if (_gmx_selelem_requires_top(sel))
{
return true;
}
sel = sel->next;
}
return false;
}
/*!
* \param[in] sc Selection collection to query.
* \returns TRUE if any selection in \p sc requires topology information,
* FALSE otherwise.
*
* Before gmx_ana_selcollection_parse_*(), the return value is based just on
* the position types set.
* After gmx_ana_selcollection_parse_*(), the return value also takes into account the
* selection keywords used.
*/
bool
gmx_ana_selcollection_requires_top(gmx_ana_selcollection_t *sc)
{
t_selelem *sel;
e_poscalc_t type;
int flags;
int rc;
if (sc->rpost)
{
flags = 0;
rc = gmx_ana_poscalc_type_from_enum(sc->rpost, &type, &flags);
if (rc == 0 && type != POS_ATOM)
{
return TRUE;
}
}
if (sc->spost)
{
flags = 0;
rc = gmx_ana_poscalc_type_from_enum(sc->spost, &type, &flags);
if (rc == 0 && type != POS_ATOM)
{
return TRUE;
}
}
sel = sc->root;
while (sel)
{
if (_gmx_selelem_requires_top(sel))
{
return TRUE;
}
sel = sel->next;
}
return FALSE;
}
/*!
* \param[out] pcp Position calculation data structure pointer to initialize.
* \param[in,out] pcc Position calculation collection.
* \param[in] post One of the strings acceptable for
* gmx_ana_poscalc_type_from_enum().
* \param[in] flags Flags for setting calculation options
* (see \ref poscalc_flags "documentation of the flags").
* \returns 0 on success, a non-zero error value on error.
*
* This is a convenience wrapper for gmx_ana_poscalc_create().
* \p flags sets the default calculation options if not overridden by \p post;
* see gmx_ana_poscalc_type_from_enum().
*
* \see gmx_ana_poscalc_create(), gmx_ana_poscalc_type_from_enum()
*/
int
gmx_ana_poscalc_create_enum(gmx_ana_poscalc_t **pcp, gmx_ana_poscalc_coll_t *pcc,
const char *post, int flags)
{
e_poscalc_t type;
int cflags;
int rc;
cflags = flags;
rc = gmx_ana_poscalc_type_from_enum(post, &type, &cflags);
if (rc != 0)
{
*pcp = NULL;
return rc;
}
return gmx_ana_poscalc_create(pcp, pcc, type, cflags);
}
