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MoleculePatch Struct Reference

#include <gromacs/gmxpreprocess/hackblock.h>


Block to modify individual residues.

Public Member Functions

MoleculePatchType type () const
 Get type of hack. More...
const std::string & ai () const
 Control atom i name.
const std::string & aj () const
 Control atom j name.
const std::string & ak () const
 Control atom k name.
const std::string & al () const
 Control atom l name.

Public Attributes

int nr
 Number of new are deleted atoms. NOT always equal to atom.size()!
std::string oname
 Old name for entry.
std::string nname
 New name for entry.
std::vector< t_atom > atom
 New atom data.
int cgnr = NOTSET
 Chargegroup number.
int tp = 0
 Type of attachement.
int nctl = 0
 Number of control atoms.
std::array< std::string, 4 > a
 Name of control atoms.
bool bAlreadyPresent = false
 Is an atom to be hacked already present?
bool bXSet = false
 Are coordinates for a new atom already set?
rvec newx = { NOTSET }
 New position for hacked atom.
int newi = -1
 New atom index number after additions.

Member Function Documentation

MoleculePatchType MoleculePatch::type ( ) const

Get type of hack.

This depends on the setting of oname and nname for legacy reasons. If oname is empty, we are adding, if oname is set and nname is empty, an atom is deleted, if both are set replacement is going on. If both are unset, an error is thrown.

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