Gromacs
2021.3
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#include <gromacs/modularsimulator/simulatoralgorithm.h>
Helper for element addition.
Such an object will be given to each invocation of getElementPointer
Note: It would be nicer to define this as a member type of ModularSimulatorAlgorithmBuilder, but this would break forward declaration. This object is therefore defined as friend class.
Public Member Functions | |
ModularSimulatorAlgorithmBuilderHelper (ModularSimulatorAlgorithmBuilder *builder) | |
Constructor. | |
ISimulatorElement * | storeElement (std::unique_ptr< ISimulatorElement > element) |
Store an element to the ModularSimulatorAlgorithmBuilder. | |
bool | elementIsStored (const ISimulatorElement *element) const |
Check if an element is stored in the ModularSimulatorAlgorithmBuilder. | |
template<typename ValueType > | |
void | storeValue (const std::string &key, const ValueType &value) |
Set arbitrary data in the ModularSimulatorAlgorithmBuilder. Helpful for stateful elements. | |
std::optional< std::any > | getStoredValue (const std::string &key) const |
Get previously stored data. Returns std::nullopt if key is not found. | |
void | registerThermostat (std::function< void(const PropagatorThermostatConnection &)> registrationFunction) |
Register a thermostat that accepts propagator registrations. | |
void | registerBarostat (std::function< void(const PropagatorBarostatConnection &)> registrationFunction) |
Register a barostat that accepts propagator registrations. | |
void | registerWithThermostat (PropagatorThermostatConnection connectionData) |
Register a propagator to the thermostat used. | |
void | registerWithBarostat (PropagatorBarostatConnection connectionData) |
Register a propagator to the barostat used. | |