Gromacs
2024.3
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#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 attachment. | |
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. | |
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.