Gromacs
2026.0-dev-20241106-9ba7f4d
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#include <gromacs/gmxpreprocess/grompp_impl.h>
A set of interactions of a given type (found in the enumeration in ifunc.h), complete with atom indices and force field function parameters.
This is used for containing the data obtained from the lists of interactions of a given type in a [moleculetype] topology file definition.
Public Member Functions | |
size_t | size () const |
Number of parameters. | |
std::size_t | ncmap () const |
Elements in cmap grid data. | |
std::size_t | nct () const |
Number of elements in cmapAtomTypes. | |
Public Attributes | |
std::vector< InteractionOfType > | interactionTypes |
The different parameters in the system. | |
int | cmapGridSpacing_ = -1 |
CMAP grid spacing. | |
int | numCmaps_ = -1 |
Number of CMAP dihedral angle pairs. | |
std::vector< real > | cmap |
CMAP grid data. | |
std::vector< int > | cmapAtomTypes |
The five atomtypes followed by a number that identifies the type. | |
std::vector< std::string > | cmapResTypes_ |
The five residue types followed by empty string for alignment with cmapAtomTypes. | |