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PreprocessResidue Struct Reference

#include <gromacs/gmxpreprocess/hackblock.h>

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.
 
std::array
< BondedInteractionList,
ebtsNR > 
rb
 List of bonded interactions to potentially add.
 

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