void SingleStep () { ++ stepCount; timeNow = stepCount * deltaT; PredictorStep (); PredictorStepQ (); GenSiteCoords (); ComputeSiteForces (); ComputeTorqs (); ComputeAccelsQ (); ApplyThermostat (); CorrectorStep (); CorrectorStepQ (); AdjustQuat (); ApplyBoundaryCond (); EvalProps (); if (stepCount % stepAdjustTemp == 0) AdjustTemp (); AccumProps (1); if (stepCount % stepAvg == 0) { AccumProps (2); PrintSummary (stdout); AccumProps (0); } if (stepCount >= stepEquil && (stepCount - stepEquil) % stepRdf == 0) EvalRdf (); }
void SingleStep () { ++ stepCount; timeNow = stepCount * deltaT; LeapfrogStep (1); GenSiteCoords (); ComputeSiteForces (); ComputeTorqs (); ApplyThermostat (); LeapfrogStep (2); ApplyBoundaryCond (); EvalProps (); if (stepCount % stepAdjustTemp == 0 || stepCount < stepEquil && stepCount % 100 == 0) AdjustTemp (); AccumProps (1); if (stepCount % stepAvg == 0) { AccumProps (2); PrintSummary (stdout); AccumProps (0); } }