Gromacs
2026.0-dev-20250207-8469bad
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#include <gromacs/topology/idef.h>
Struct with list of interaction parameters and lists of interactions.
TODO: Convert to a proper class with private data members so we can ensure that the free-energy sorting and sorting setting is consistent.
Public Member Functions | |
InteractionDefinitions (const gmx_ffparams_t &ffparams) | |
Constructor. More... | |
void | clear () |
Clears data not read in from ffparams. | |
Public Attributes | |
const std::vector< t_iparams > & | iparams |
The interaction parameters. | |
const std::vector< int > & | functype |
The function type per type. | |
std::vector< t_iparams > | iparams_posres |
Position restraint interaction parameters. | |
std::vector< t_iparams > | iparams_fbposres |
Flat-bottomed position restraint parameters. | |
std::array< InteractionList, F_NRE > | il |
The list of interactions for each type. Note that some, such as LJ and COUL will have 0 entries. | |
std::array< int, F_NRE > | numNonperturbedInteractions |
The number of non-perturbed interactions at the start of each entry in il. | |
int | ilsort = ilsortUNKNOWN |
The sorting state of interaction in il. | |
gmx_cmap_t | cmap_grid |
The dihedral correction maps. | |
InteractionDefinitions::InteractionDefinitions | ( | const gmx_ffparams_t & | ffparams | ) |
Constructor.
[in] | ffparams | The interaction parameters, the lifetime of the created object should not exceed the lifetime of the passed parameters. |