C++ (Cpp) EvalProps Examples

Example #1

File: pr_08_1.c Project: qnu/mdoch

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 ();
}

Example #2

File: pr_13_1.c Project: qnu/mdoch

void SingleStep ()
{
  ++ stepCount;
  timeNow = stepCount * deltaT;
  PredictorStep ();
  PredictorStepS ();
  ComputeForces ();
  ComputeForcesDipoleR ();
  ComputeForcesDipoleF ();
  ComputeDipoleAccel ();
  ApplyThermostat ();
  CorrectorStep ();
  CorrectorStepS ();
  AdjustDipole ();
  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 ();
}

Example #3

File: pr_08_4.c Project: NicolasMorales-Duran/MC

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);
  }
}