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Gromacs
2026.0
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#include <gromacs/nbnxm/atomdata.h>
The actual atom data parameter values.
Public Member Functions | |
| Params (PinningPolicy pinningPolicy) | |
| Constructor. More... | |
Public Attributes | |
| int | numTypes |
| The number of different atom types. | |
| HostVector< real > | nbfp |
| Lennard-Jone 6*C6 and 12*C12 parameters, size numTypes*2*2. | |
| LJCombinationRule | ljCombinationRule |
| Combination rule, see enum defined above. | |
| HostVector< real > | nbfp_comb |
| LJ parameters per atom type, size numTypes*2. | |
| AlignedVector< real > | nbfp_aligned |
| As nbfp, but with a stride for the present SIMD architecture. | |
| HostVector< int > | type |
| Atom types per atom. | |
| HostVector< real > | lj_comb |
| LJ parameters per atom for fast SIMD loading. | |
| HostVector< real > | q |
| Charges per atom, not set with format nbatXYZQ. | |
| HostVector< int > | typeA |
| FEP param: Atom types of stateA per atom. | |
| HostVector< real > | ljCombA |
| FEP param: LJ parameters of stateA per atom for fast SIMD loading. | |
| HostVector< real > | qA |
| FEP param: Charges of stateA per atom. | |
| HostVector< int > | typeB |
| FEP param: Atom types of stateB per atom. | |
| HostVector< real > | ljCombB |
| FEP param: LJ parameters of stateB per atom for fast SIMD loading. | |
| HostVector< real > | qB |
| FEP param: Charges of stateB per atom. | |
| int | numEnergyGroups |
| The number of energy groups. | |
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std::unique_ptr < EnergyGroupsPerCluster > | energyGroupsPerCluster |
| The list of energy groups per i-cluster. | |
| gmx::nbnxn_atomdata_t::Params::Params | ( | PinningPolicy | pinningPolicy | ) |
Constructor.
| [in] | pinningPolicy | Sets the pinning policy for all data that might be transfered to a GPU |
1.8.5