Gromacs
2025.0-dev-20241011-013a99c
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#include <gromacs/gmxpreprocess/grompp_impl.h>
Describes an interaction of a given type, plus its parameters.
Public Member Functions | |
InteractionOfType (gmx::ArrayRef< const int > atoms, gmx::ArrayRef< const real > params, const std::string &name="") | |
Constructor that initializes vectors. | |
void | sortAtomIds () |
Renumbers atom Ids. More... | |
void | setForceParameter (int pos, real value) |
Set single force field parameter. | |
gmx::ArrayRef< int > | atoms () |
View on all atoms numbers that are actually set. | |
gmx::ArrayRef< const int > | atoms () const |
Const view on all atoms numbers that are actually set. | |
gmx::ArrayRef< const real > | forceParam () const |
View on all of the force field parameters. | |
gmx::ArrayRef< real > | forceParam () |
View on all of the force field parameters. | |
const int & | ai () const |
Access the individual elements set for the parameter. | |
const int & | aj () const |
const int & | ak () const |
const int & | al () const |
const int & | am () const |
const real & | c0 () const |
const real & | c1 () const |
const real & | c2 () const |
const std::string & | interactionTypeName () const |
void InteractionOfType::sortAtomIds | ( | ) |
Renumbers atom Ids.
Enforces that ai() is less than the opposite terminal atom index, with the number depending on the interaction type.