public int Minimize_ConjugateGradient(List <ForceField.IForceField> frcflds
, string logpath = ""
, int iterInitial = 0
, double?k = null
, int?max_iteration = null
, double max_atom_movement = 0.1
, double threshold = 0.001
, int randomPurturb = 0
, bool[] atomsMovable = null
, InfoPack extra = null
)
{
IMinimizeLogger logger = new MinimizeLogger_PrintEnergyForceMag(logpath);
return(Minimize_ConjugateGradient_v1(iterInitial, frcflds, k, max_atom_movement, max_iteration, threshold, randomPurturb, atomsMovable, logger, extra, null));
}
public int MinimizeHydrogens(List <ForceField.IForceField> frcflds
, string logpath = ""
, InfoPack extra = null
)
{
bool[] atomsMovable = new bool[size];
for (int i = 0; i < size; i++)
{
atomsMovable[i] = atoms[i].IsHydrogen();
}
double k = 0.001;
double threshold = 0.001;
double max_atom_movement = 0.1;
IMinimizeLogger logger = new MinimizeLogger_PrintEnergyForceMag(logpath); // null
int randomPurturb = 0; // no random purturbation
return(Minimize_ConjugateGradient_v1(0, frcflds, k, max_atom_movement, null, threshold, randomPurturb, atomsMovable, logger, extra, null));
}