Gromacs
2022.2
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#include <gromacs/gmxpreprocess/hackblock.h>
Information about single bonded interaction.
Public Member Functions | |
const std::string & | ai () const |
Get name of first atom in bonded interaction. | |
const std::string & | aj () const |
Get name of second atom in bonded interaction.. | |
const std::string & | ak () const |
Get name of third atom in bonded interaction. | |
const std::string & | al () const |
Get name of fourth atom in bonded interaction. | |
const std::string & | am () const |
Get name of fifth atom in bonded interaction. | |
Public Attributes | |
std::array< std::string, MAXATOMLIST > | a |
Atom names in the bond. | |
std::string | s |
Optional define string which gets copied from .rtp/.tdb to .top and will be parsed by cpp during grompp. | |
bool | match = false |
Has the entry been found? | |