openmmtools.integrators.HMCIntegrator ===================================== .. currentmodule:: openmmtools.integrators .. autoclass:: HMCIntegrator .. automethod:: __init__ .. rubric:: Methods .. autosummary:: ~HMCIntegrator.__init__ ~HMCIntegrator.addComputeGlobal ~HMCIntegrator.addComputePerDof ~HMCIntegrator.addComputeSum ~HMCIntegrator.addComputeTemperatureDependentConstants ~HMCIntegrator.addConstrainPositions ~HMCIntegrator.addConstrainVelocities ~HMCIntegrator.addGlobalVariable ~HMCIntegrator.addPerDofVariable ~HMCIntegrator.addTabulatedFunction ~HMCIntegrator.addUpdateContextState ~HMCIntegrator.beginIfBlock ~HMCIntegrator.beginWhileBlock ~HMCIntegrator.deserialize_xml ~HMCIntegrator.endBlock ~HMCIntegrator.getComputationStep ~HMCIntegrator.getConstraintTolerance ~HMCIntegrator.getGlobalVariable ~HMCIntegrator.getGlobalVariableByName ~HMCIntegrator.getGlobalVariableName ~HMCIntegrator.getIntegrationForceGroups ~HMCIntegrator.getKineticEnergyExpression ~HMCIntegrator.getNumComputations ~HMCIntegrator.getNumGlobalVariables ~HMCIntegrator.getNumPerDofVariables ~HMCIntegrator.getNumTabulatedFunctions ~HMCIntegrator.getPerDofVariable ~HMCIntegrator.getPerDofVariableByName ~HMCIntegrator.getPerDofVariableName ~HMCIntegrator.getRandomNumberSeed ~HMCIntegrator.getStepSize ~HMCIntegrator.getTabulatedFunction ~HMCIntegrator.getTabulatedFunctionName ~HMCIntegrator.getTemperature ~HMCIntegrator.is_restorable ~HMCIntegrator.is_thermostated ~HMCIntegrator.pretty_format ~HMCIntegrator.pretty_print ~HMCIntegrator.restore_interface ~HMCIntegrator.setConstraintTolerance ~HMCIntegrator.setGlobalVariable ~HMCIntegrator.setGlobalVariableByName ~HMCIntegrator.setIntegrationForceGroups ~HMCIntegrator.setKineticEnergyExpression ~HMCIntegrator.setPerDofVariable ~HMCIntegrator.setPerDofVariableByName ~HMCIntegrator.setRandomNumberSeed ~HMCIntegrator.setStepSize ~HMCIntegrator.setTemperature ~HMCIntegrator.step .. rubric:: Attributes .. autosummary:: ~HMCIntegrator.BlockEnd ~HMCIntegrator.ComputeGlobal ~HMCIntegrator.ComputePerDof ~HMCIntegrator.ComputeSum ~HMCIntegrator.ConstrainPositions ~HMCIntegrator.ConstrainVelocities ~HMCIntegrator.IfBlockStart ~HMCIntegrator.UpdateContextState ~HMCIntegrator.WhileBlockStart ~HMCIntegrator.acceptance_rate ~HMCIntegrator.global_variable_names ~HMCIntegrator.kT ~HMCIntegrator.n_accept ~HMCIntegrator.n_trials ~HMCIntegrator.thisown