public class MinAtom extends Object
Modifier and Type | Field and Description |
---|---|
Atom |
atom |
(package private) int[] |
bondedAtoms |
private javajs.util.List<MinBond> |
bonds |
BS |
bs14 |
BS |
bsVdw |
double[] |
coord |
AtomType |
ffAtomType |
int |
ffType |
double[] |
force |
int |
hCount |
(package private) int |
index |
int |
nBonds |
double |
partialCharge |
String |
sType |
Integer |
vdwKey |
Constructor and Description |
---|
MinAtom(int index,
Atom atom,
double[] coord,
int atomCount) |
Modifier and Type | Method and Description |
---|---|
void |
addBond(MinBond bond,
int i) |
int[] |
getBondedAtomIndexes() |
int |
getBondIndex(int j) |
MinBond |
getBondTo(int iAtom) |
String |
getIdentity() |
static boolean |
isLinear(MinAtom minAtom) |
(package private) void |
set() |
String |
toString() |
int index
public String sType
public Atom atom
public AtomType ffAtomType
public int ffType
public Integer vdwKey
public double[] coord
public double[] force
private javajs.util.List<MinBond> bonds
public int nBonds
public int hCount
public double partialCharge
public BS bsVdw
public BS bs14
int[] bondedAtoms
MinAtom(int index, Atom atom, double[] coord, int atomCount)
void set()
public MinBond getBondTo(int iAtom)
public int[] getBondedAtomIndexes()
public String getIdentity()
public void addBond(MinBond bond, int i)
public int getBondIndex(int j)
public static boolean isLinear(MinAtom minAtom)