#include <gromacs/gmxpreprocess/gpp_bond_atomtype.h>

Description

Storage for all bonded atomtypes during simulation preprocessing.

Public Member Functions
size_t	size () const
	Get number of defined bond atom types.

std::optional< std::string >	atomNameFromBondAtomType (int nt) const
	Get name of atom from internal bond atom type number. More...

std::optional< int >	bondAtomTypeFromName (const std::string &str) const
	Get bond atom type index for atom type name if present in the database, or NOTSET. More...

int	addBondAtomType (const std::string &name)
	Add a unique type to the database. More...

bool	isSet (int nt) const
	If a value is within the range of the current types or not. More...

Member Function Documentation

int PreprocessingBondAtomType::addBondAtomType ( const std::string & name )

Add a unique type to the database.

Parameters

[in] name Atom name.

Returns: Index to the type in the database. If the type shares a name with an existing type, return the index of that type.

std::optional< std::string > PreprocessingBondAtomType::atomNameFromBondAtomType ( int nt ) const

Get name of atom from internal bond atom type number.

Parameters

[in] nt Internal number of atom type.

std::optional< int > PreprocessingBondAtomType::bondAtomTypeFromName ( const std::string & str ) const

Get bond atom type index for atom type name if present in the database, or NOTSET.

Todo:: The code should be changed to instead use a gmx::compat version of std::optional to return a handle to the element being searched, or an empty optional construct if the entry has not been found.

Parameters

[in] str Input string to search type for.

bool PreprocessingBondAtomType::isSet ( int nt ) const

If a value is within the range of the current types or not.

Parameters

[in] nt Value to check.

The documentation for this class was generated from the following files: