Gromacs  2020.4
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Member Functions | Public Attributes
PreprocessResidue Struct Reference

#include <gromacs/gmxpreprocess/hackblock.h>


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.
< BondedInteractionList,
ebtsNR > 
 List of bonded interactions to potentially add.

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