PreprocessResidue Struct Reference

#include <gromacs/gmxpreprocess/hackblock.h>

Collaboration diagram for PreprocessResidue:

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.

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

• src/gromacs/gmxpreprocess/hackblock.h