#include <gromacs/nbnxm/simd_energy_accumulator.h>
Holds energy group indices for use in EnergyAccumulator<true, true>
gmx::EnergyGroupsPerCluster::EnergyGroupsPerCluster |
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int |
numEnergyGroups, |
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int |
iClusterSize |
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) |
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Constructor.
- Parameters
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numEnergyGroups | The number of non-bonded energy groups |
iClusterSize | The size in atoms of an i-cluster |
void gmx::EnergyGroupsPerCluster::setEnergyGroups |
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ArrayRef< const int > |
energyGroups | ) |
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Sets all energy groups for a direct list of energy groups
- Parameters
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[in] | energyGroups | List of energy groups, size should a multiple of the i-cluster size |
void gmx::EnergyGroupsPerCluster::setEnergyGroups |
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ArrayRef< const int > |
indices, |
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ArrayRef< const int32_t > |
atomInfo, |
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const int |
mask, |
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const int |
clusterOffset |
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) |
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inline |
Sets (part of) the energy groups starting at offset
using indices.
Note that entries of indices are allowed to be -1, those get assigned energy group 0.
- Parameters
-
[in] | indices | Atom indices to set the energy groups for, size should be a multiple of the i-cluster size |
[in] | atomInfo | List of atom info which should cover at least all indexed atoms |
[in] | mask | Mask to extract the energy group from an entry in atomInfo |
[in] | clusterOffset | The cluster offset from where to start storing the energy groups |
The documentation for this class was generated from the following files:
- src/gromacs/nbnxm/simd_energy_accumulator.h
- src/gromacs/nbnxm/simd_energy_accumulator.cpp