public interface MinimizerInterface
Modifier and Type | Method and Description |
---|---|
void |
calculatePartialCharges(Bond[] bonds,
int bondCount,
Atom[] atoms,
BS bsAtoms) |
void |
endMinimization() |
Object |
getProperty(String propertyName,
int param) |
boolean |
minimizationOn() |
boolean |
minimize(int steps,
double crit,
BS bsSelected,
BS bsFixed,
boolean haveFixed,
boolean isSilent,
String ff) |
void |
setProperty(String propertyName,
Object propertyValue) |
boolean |
startMinimization() |
boolean |
stepMinimization() |
boolean minimize(int steps, double crit, BS bsSelected, BS bsFixed, boolean haveFixed, boolean isSilent, String ff) throws Exception
Exception
void calculatePartialCharges(Bond[] bonds, int bondCount, Atom[] atoms, BS bsAtoms)
boolean startMinimization()
boolean stepMinimization()
void endMinimization()
boolean minimizationOn()