Loading...
Searching...
No Matches
prism3 Namespace Reference
Bulk prisms

Functions

int findBulkPrisms (const std::vector< std::vector< int > > &rings, std::vector< ring::strucType > &ringType, const std::vector< std::vector< int > > &nList, molSys::PointCloud< molSys::Point< double >, double > &yCloud, std::vector< double > &rmsdPerAtom, double heightCutoff=8)
 Find out which rings are prisms.
bool basalPrismConditions (const std::vector< std::vector< int > > &nList, std::vector< int > &basal1, std::vector< int > &basal2)
bool relaxedPrismConditions (const std::vector< std::vector< int > > &nList, std::vector< int > &basal1, std::vector< int > &basal2)
bool basalRingsSeparation (molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< int > &basal1, const std::vector< int > &basal2, double heightCutoff=8)
 Check to see that candidate basal prisms are not really far from each other.

Function Documentation

◆ basalPrismConditions()

bool prism3::basalPrismConditions ( const std::vector< std::vector< int > > & nList,
std::vector< int > & basal1,
std::vector< int > & basal2 )

Tests whether two rings are basal rings (true) or not (false) for a prism (strict criterion)

◆ basalRingsSeparation()

bool prism3::basalRingsSeparation ( molSys::PointCloud< molSys::Point< double >, double > & yCloud,
const std::vector< int > & basal1,
const std::vector< int > & basal2,
double heightCutoff = 8 )

Check to see that candidate basal prisms are not really far from each other.

◆ findBulkPrisms()

int prism3::findBulkPrisms ( const std::vector< std::vector< int > > & rings,
std::vector< ring::strucType > & ringType,
const std::vector< std::vector< int > > & nList,
molSys::PointCloud< molSys::Point< double >, double > & yCloud,
std::vector< double > & rmsdPerAtom,
double heightCutoff = 8 )
nodiscard

Find out which rings are prisms.

◆ relaxedPrismConditions()

bool prism3::relaxedPrismConditions ( const std::vector< std::vector< int > > & nList,
std::vector< int > & basal1,
std::vector< int > & basal2 )

Reduced criterion: Two candidate basal rings of a prism block should have at least one bond between them