void BodyAttraction(std::vector<Body*> pBodies, float pSoftener)
{
for (unsigned int i = 0; i < pBodies.size(); i++)
{
for (unsigned int j = 0; j < pBodies.size(); j++)
{
CalculateForce(pBodies.at(i), pBodies.at(j), pSoftener); //for each body in pBodies: each other body in pBodies: Calculate attractive force exerted on the first body from the second one
}
}
}
void AttractToCenter(std::vector<Body*> pBodies, float width, float height, float centerMass)
{
Body* Temp = CreateBody(width / 2, height / 2, centerMass); //Create a body at the center of the simulation
for (unsigned int i = 0; i < pBodies.size(); i++)
{
CalculateForce(pBodies[i], Temp, Softener);
}
delete Temp;
}
void GlobalMinimumSimulation(void)
{
int i,j,k,l;
int success;
REAL ran,GlobalMinimumEnergy,UInitial,UAfterMC;
success=0;
GlobalMinimumEnergy=EnergyOverlapCriteria;
OpenOutputFile();
PrintPreSimulationStatus();
for(k=0;k<NumberOfCycles;k++)
{
do
{
CurrentSystem=0;
for(i=0;i<NumberOfAdsorbateMolecules[0];i++)
RemoveAdsorbateMolecule();
for(i=0;i<NumberOfCationMolecules[0];i++)
RemoveCationMolecule();
for(j=0;j<NumberOfComponents;j++)
{
if(Components[j].CreateNumberOfMolecules[0]>0)
{
CurrentSystem=0;
if(Components[j].ExtraFrameworkMolecule)
MakeInitialCations(Components[j].CreateNumberOfMolecules[0],j);
else
MakeInitialAdsorbates(Components[j].CreateNumberOfMolecules[0],j);
}
}
CalculateForce();
UInitial=UTotal[0];
for(l=0;l<NumberOfInitializationCycles;l++)
{
for(j=0;j<MAX2(MinimumInnerCycles,NumberOfAdsorbateMolecules[CurrentSystem]+NumberOfCationMolecules[CurrentSystem]);j++)
{
// choose component at random
CurrentComponent=(int)(RandomNumber()*(REAL)NumberOfComponents);
// choose the Monte Carlo move at random
ran=RandomNumber();
if(Components[CurrentComponent].ExtraFrameworkMolecule)
{
if(ran<Components[CurrentComponent].ProbabilityTranslationMove)
TranslationMoveCation();
if(ran<Components[CurrentComponent].ProbabilityRotationMove)
RotationMoveCation();
else if(ran<Components[CurrentComponent].ProbabilityReinsertionMove)
ReinsertionCationMove();
}
else
{
if(ran<Components[CurrentComponent].ProbabilityTranslationMove)
TranslationMoveAdsorbate();
if(ran<Components[CurrentComponent].ProbabilityRotationMove)
RotationMoveAdsorbate();
else if(ran<Components[CurrentComponent].ProbabilityReinsertionMove)
ReinsertionAdsorbateMove();
}
}
}
CalculateForce();
UAfterMC=UTotal[0];
// do the minimization as
//success=BakerMinimizationNoOutput();
if(success==0)
fprintf(OutputFilePtr[0],"Minimization failed to convergence within %d steps\n",MaximumNumberOfMinimizationSteps);
} while(success==0);
// recompute energy
CalculateForce();
CurrentSystem=0;
fprintf(OutputFilePtr[0],"iteration: %d Energy before Monte-Carlo: %18.10f [K] Energy after Monte-Carlo: %18.10f [K]\n",
k,UInitial*ENERGY_TO_KELVIN,UAfterMC*ENERGY_TO_KELVIN);
fflush(OutputFilePtr[0]);
if(UTotal[0]<GlobalMinimumEnergy)
{
fprintf(OutputFilePtr[0],"found lower new minimum, positions saved to restart-file\n");
GlobalMinimumEnergy=UTotal[0];
PrintRestartFile();
}
fprintf(OutputFilePtr[0],"\t\tMinimization steps: %d Minimized energy: %18.10f [K] (%18.10f [kJ/mol]) Global minimum: %18.10f (%18.10f [kJ/mol])\n",
success,UTotal[0]*ENERGY_TO_KELVIN,UTotal[0]*ENERGY_TO_KJ_PER_MOL,GlobalMinimumEnergy*ENERGY_TO_KELVIN,GlobalMinimumEnergy*ENERGY_TO_KJ_PER_MOL);
fflush(OutputFilePtr[0]);
}
PrintPostSimulationStatus();
CloseOutputFile();
}
