Gromacs
2020.1
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Density fitting.
Class that implements the density fitting forces and potential
Public Member Functions | |
DensityFitting (MdModulesNotifier *notifier) | |
Construct the density fitting module. More... | |
IMdpOptionProvider * | mdpOptionProvider () override |
From IMDModule. | |
void | initForceProviders (ForceProviders *forceProviders) override |
Add this module to the force providers if active. | |
IMDOutputProvider * | outputProvider () override |
This MDModule provides its own output. | |
void | constructLocalAtomSet (LocalAtomSetManager *localAtomSetManager) |
Set up the local atom sets that are used by this module. More... | |
void | setEnergyOutputRequest (MdModulesEnergyOutputToDensityFittingRequestChecker *energyOutputRequest) |
Request energy output to energy file during simulation. | |
void | writeCheckpointData (MdModulesWriteCheckpointData checkpointWriting) |
Write internal density fitting data to checkpoint file. More... | |
void | readCheckpointDataOnMaster (MdModulesCheckpointReadingDataOnMaster checkpointReading) |
Read the internal parameters from the checkpoint file on master. More... | |
void | broadcastCheckpointData (MdModulesCheckpointReadingBroadcast checkpointBroadcast) |
Broadcast the internal parameters. More... | |
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inlineexplicit |
Construct the density fitting module.
[in] | notifier | allows the module to subscribe to notifications from MdModules. |
The density fitting code subscribes to these notifications:
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Broadcast the internal parameters.
[in] | checkpointBroadcast | containing the communication record to broadcast the checkpoint information |
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Set up the local atom sets that are used by this module.
[in] | localAtomSetManager | the manager to add local atom sets. |
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Read the internal parameters from the checkpoint file on master.
[in] | checkpointReading | holding the checkpoint information |
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Write internal density fitting data to checkpoint file.
[in] | checkpointWriting | enables writing to the Key-Value-Tree that is used for storing the checkpoint information |