class UFFDistanceCalc extends Calculation
Modifier and Type | Field and Description |
---|---|
(package private) double |
kb |
(package private) double |
r0 |
Constructor and Description |
---|
UFFDistanceCalc() |
Modifier and Type | Method and Description |
---|---|
(package private) double |
compute(java.lang.Object[] dataIn) |
(package private) void |
setData(javajs.util.Lst<java.lang.Object[]> calc,
int ia,
int ib,
double bondOrder) |
getEnergy, getPointers, set
void setData(javajs.util.Lst<java.lang.Object[]> calc, int ia, int ib, double bondOrder)
setData
in class Calculation
double compute(java.lang.Object[] dataIn)
compute
in class Calculation