Description

Information about preprocessing residues.

Public Member Functions
int	natom () const
	Get number of atoms in residue.

Public Attributes
std::string	resname
	Name of the residue.

std::string	filebase
	The base file name this rtp entry was read from.

std::vector< t_atom >	atom
	Atom data.

std::vector< char ** >	atomname
	Atom names.

std::vector< int >	cgnr
	Charge group numbers.

bool	bKeepAllGeneratedDihedrals = false
	Delete autogenerated dihedrals or not.

int	nrexcl = -1
	Number of bonded exclusions.

bool	bGenerateHH14Interactions = false
	If Hydrogen only 1-4 interactions should be generated.

bool	bRemoveDihedralIfWithImproper = false
	Delete dihedrals also defined by impropers.

gmx::EnumerationArray < BondedTypes, BondedInteractionList >	rb
	List of bonded interactions to potentially add.

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

Public Member Functions