site Namespace Reference

Classes
struct	DensityZ
struct	Table

Enumerations
enum class	Kind {   unspecified , cationHead , anion , tail ,   donorH , acceptor , polar , apolar ,   waterO , waterH , solvent }
enum class	Family {   waterIce , ionicLiquid , moltenSalt , des ,   electrolyte , confinedIL , confinedWater , networkFormer }

Functions
DensityZ	densityZ (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, int typeI, int nbin, int axis)
	Histogram Point::{x,y,z} for typeI (0 = every atom). axis is 0, 1, or 2.
DensityZ	densityZ (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const Table &table, Kind kind, int nbin, int axis)
	Same histogram, restricted to atoms whose Table kind matches.
bool	iceScoreAllowed (Family f)
const char *	refuseIceScore (Family f)
const char *	familyName (Family f)
Family	parseFamily (std::string_view name)
std::vector< int >	indicesOf (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const Table &table, Kind kind)
int	lammpsTypeOfKind (const Table &table, Kind kind)
molSys::PointCloud< molSys::Point< double >, double >	ionCloud (const molSys::PointCloud< molSys::Point< double >, double > &src, const Table &table)
Table	parseSiteSpec (std::string_view spec)

Enumeration Type Documentation

Family

enum class site::Family

strong

Enumerator
waterIce
ionicLiquid
moltenSalt
des
electrolyte
confinedIL
confinedWater
networkFormer

Definition at line 40 of file site.hpp.

                  {
  waterIce,      // default; CHILL/TUM allowed
  ionicLiquid,   // CHILL/TUM refused
  moltenSalt,    // CHILL/TUM refused
  des,           // CHILL/TUM refused
  electrolyte,   // CHILL/TUM only if the caller also names a waterIce subset
  confinedIL,    // CHILL/TUM refused
  confinedWater, // 2D RDF / monolayer rings; bulk CHILL refused
  networkFormer  // silica / BeF2; Franzblau yes, CHILL no
};

Kind

enum class site::Kind

strong

Enumerator
unspecified
cationHead
anion
tail
donorH
acceptor
polar
apolar
waterO
waterH
solvent

Definition at line 26 of file site.hpp.

                {
  unspecified,
  cationHead,
  anion,
  tail,
  donorH,
  acceptor,
  polar,
  apolar,
  waterO,
  waterH,
  solvent
};

Function Documentation

densityZ() [1/2]

DensityZ site::densityZ	(	const molSys::PointCloud< molSys::Point< double >, double > &	yCloud,
		const Table &	table,
		Kind	kind,
		int	nbin,
		int	axis )

Same histogram, restricted to atoms whose Table kind matches.

densityZ() [2/2]

DensityZ site::densityZ	(	const molSys::PointCloud< molSys::Point< double >, double > &	yCloud,
		int	typeI,
		int	nbin,
		int	axis )

Histogram Point::{x,y,z} for typeI (0 = every atom). axis is 0, 1, or 2.

familyName()

const char * site::familyName

(

Family

f

)

iceScoreAllowed()

bool site::iceScoreAllowed

(

Family

f

)

indicesOf()

std::vector< int > site::indicesOf	(	const molSys::PointCloud< molSys::Point< double >, double > &	yCloud,
		const Table &	table,
		Kind	kind )

ionCloud()

molSys::PointCloud< molSys::Point< double >, double > site::ionCloud	(	const molSys::PointCloud< molSys::Point< double >, double > &	src,
		const Table &	table )

lammpsTypeOfKind()

int site::lammpsTypeOfKind	(	const Table &	table,
		Kind	kind )

parseFamily()

Family site::parseFamily

(

std::string_view

name

)

parseSiteSpec()

Table site::parseSiteSpec

(

std::string_view

spec

)

refuseIceScore()

const char * site::refuseIceScore

(

Family

f

)