class MMFFDistanceCalc extends Calculation
Modifier and Type | Field and Description |
---|---|
(package private) static double |
CS |
(package private) static double |
CS2 |
(package private) double |
delta2 |
(package private) static double |
FSTRETCH |
(package private) double |
kb |
(package private) double |
r0 |
Constructor and Description |
---|
MMFFDistanceCalc() |
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,
MinBond bond) |
getEnergy, getPointers, set, setData
static final double FSTRETCH
static final double CS
static final double CS2
double r0
double kb
double delta2
void setData(javajs.util.Lst<java.lang.Object[]> calc, MinBond bond)
double compute(java.lang.Object[] dataIn)
compute
in class Calculation