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openmm #

Reporters compatible with OpenMM simulation objects

Classes:

OpenMMStateReporter #

OpenMMStateReporter(
    reporter: Reporter,
    tag: str,
    interval: int,
    total_energy: bool = True,
    potential_energy: bool = True,
    kinetic_energy: bool = False,
    volume: bool = True,
    temperature: bool = True,
)

Report OpenMM simulation state using a Reporter object.

tag: The tag to report using.
interval: The interval at which to report.
total_energy: Report the total energy.
potential_energy: Report the potential energy.
kinetic_energy: Report the kinetic energy.
volume: Report the volume.
temperature: Report the temperature.
Source code in femto/md/reporting/openmm.py 
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def __init__(
    self,
    reporter: Reporter,
    tag: str,
    interval: int,
    total_energy: bool = True,
    potential_energy: bool = True,
    kinetic_energy: bool = False,
    volume: bool = True,
    temperature: bool = True,
):
    """

    Args:
        reporter: The reporter to use.
        tag: The tag to report using.
        interval: The interval at which to report.
        total_energy: Report the total energy.
        potential_energy: Report the potential energy.
        kinetic_energy: Report the kinetic energy.
        volume: Report the volume.
        temperature: Report the temperature.
    """
    self._has_initialized = False
    self._dof = None

    self._reporter = reporter

    self.tag = tag
    self.interval = interval

    self._include_total_energy = total_energy
    self._include_potential_energy = potential_energy
    self._include_kinetic_energy = kinetic_energy
    self._include_volume = volume
    self._include_temperature = temperature