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;
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 ();
}
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);
}
}
bool SimAnneal::EvaluateSTUN(long double bestval,long double curval)
{
double probability = 0;
double deltaE = fSTUN(curval)-fSTUN(bestval);
if(min(curval,bestval) < m_dbestsolution)
{
m_dbestsolution = min(curval,bestval);
if(m_bdebugging)
{
rejfile << "New minimimum found - " << (double)m_dbestsolution << endl;
debugfile << "New minimimum found - " << (double)m_dbestsolution << endl;
}
return true;
}
if(m_badaptive)
{
if(m_bdebugging)
{
debugfile << "Iteration - " << m_iIteration << endl;
debugfile << (double)m_dbestsolution << " " << (double)bestval << " " << (double)curval << endl;
debugfile << "fstun(curval) = " << 1.0+fSTUN(curval) << " fstun(bestval) = " << 1.0+fSTUN(bestval) << endl;
debugfile << "deltaE = " << (double)deltaE << endl;
debugfile << "ProbCalcE = " << ProbCalc(deltaE) << endl ;
debugfile << "Temp = " << 1.0/(double)m_dTemp << endl;
}
if(Q.size() < m_iPlattime)
Q.push_front(1.0+fSTUN(curval));
else
{
Q.pop_back();
Q.push_front(1.0+fSTUN(curval));
}
if(Q.size() >= m_iPlattime)
{
m_daverageSTUNval = 0;
for(int i = 0; i < Q.size(); i++)
{
m_daverageSTUNval += Q.at(i);
}
m_daverageSTUNval /= Q.size();
}
m_iIteration++;
if(m_iIteration % m_itempiter == 0 && Q.size() >= m_iPlattime)
{
if(m_bdebugging)
{
if(m_inumberpoorsol != 0)
{
debugfile << "PoorSolAccPerc - " << (double)m_ipoorsolutionacc*100.0/(double)m_inumberpoorsol << endl << endl;
rejfile << (double)m_ipoorsolutionacc*100.0/(double)m_inumberpoorsol << " " << m_inumberpoorsol << endl;
}
else
rejfile << "All solutions accepted" << endl;
m_ipoorsolutionacc = 0;
m_inumberpoorsol = 0;
}
AdjustTemp(m_daverageSTUNval);
if(m_iIteration%m_iSTUNdec == 0)
{
m_dAveragefSTUN *= m_dgammadec;
rejfile << "decreasing average fstun = " << (double)m_dAveragefSTUN << endl;
}
}
probability = ProbCalc(deltaE);
}
else
{
if(m_bdebugging)
{
debugfile << "Iteration - " << m_iIteration << endl;
debugfile << (double)m_dbestsolution << " " << (double)bestval << " " << (double)curval << endl;
debugfile << "1.0+fstun(curval) = " << 1.0+fSTUN(curval) << " fstun(bestval) = " << 1.0+fSTUN(bestval) << endl;
debugfile << "deltaE = " << (double)deltaE << endl;
debugfile << "ProbCalcE = " << ProbCalc(deltaE) << endl ;
debugfile << "Temp = " << 1.0/(double)m_dTemp << endl;
}
m_iIteration++;
if(m_iIteration % m_iPlattime == 0)
Schedule();
probability = ProbCalc(deltaE);
}
if(m_bdebugging)
{
if(probability < 100.0)
m_inumberpoorsol++;
}
if(random(100.0,0.0) < probability)
{
if(m_bdebugging)
{
debugfile << "Accepted\n\n";
if(probability < 100)
m_ipoorsolutionacc++;
}
return true;
}
else
{
if(m_bdebugging)
debugfile << "Rejected\n\n";
return false;
}
}
