Gromacs
2020-beta1
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#include <gromacs/modularsimulator/trajectoryelement.h>
Trajectory element signals and handles trajectory writing.
The trajectory element is both a signaller and a simulator element.
During signalling phase, it checks whether the current step is a writing step for either the energy or the state (position, velocity, forces) trajectory. It then notifies the signaller clients of the upcoming step.
For the simulator run, the element registers a run function at trajectory writing steps. Trajectory writing is done using a client system - the element only prepares the output struct, and passes it to the clients who write their part of the trajectory.
Public Member Functions | |
void | signallerSetup () override |
Prepare signaller. More... | |
void | signal (Step step, Time time) override |
Run the signaller at a specific step / time. More... | |
void | elementSetup () override |
Prepare trajectory writer. More... | |
void | scheduleTask (Step step, Time time, const RegisterRunFunctionPtr ®isterRunFunction) override |
Register run function for step / time. More... | |
void | elementTeardown () override |
Teardown trajectory writer. More... | |
Public Member Functions inherited from gmx::ISimulatorElement | |
virtual | ~ISimulatorElement ()=default |
Standard virtual destructor. | |
Public Member Functions inherited from gmx::ISignaller | |
virtual | ~ISignaller ()=default |
Standard virtual destructor. | |
Public Member Functions inherited from gmx::ILastStepSignallerClient | |
virtual | ~ILastStepSignallerClient ()=default |
Standard virtual destructor. | |
Friends | |
class | TrajectoryElementBuilder |
Additional Inherited Members |