site.hpp File Reference

Per-atom site chemistry, separate from CHILL ice labels. More...

#include <mol_sys.hpp>
#include <string_view>
#include <unordered_map>
#include <vector>

Go to the source code of this file.

Classes
struct	site::Table

Namespaces
namespace	site

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

Functions
std::vector< int >	site::indicesOf (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const Table &table, Kind kind)
int	site::lammpsTypeOfKind (const Table &table, Kind kind)
molSys::PointCloud< molSys::Point< double >, double >	site::ionCloud (const molSys::PointCloud< molSys::Point< double >, double > &src, const Table &table)
Table	site::parseSiteSpec (std::string_view spec)

Detailed Description

Per-atom site chemistry, separate from CHILL ice labels.

LAMMPS type IDs are not chemistry. A Table maps type (and optional atom-ID override) to Kind. Family is an input, not an inference. Table::of does not write polar or apolar back onto the table; indicesOf applies those two derived unions.

Definition in file site.hpp.