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