public class TorsionAngleContrib extends ForceFieldContrib
Modifier | Constructor and Description |
---|---|
|
TorsionAngleContrib() |
|
TorsionAngleContrib(ForceField owner,
long idx1,
long idx2,
long idx3,
long idx4,
double bondOrder23,
int atNum2,
int atNum3,
Atom.HybridizationType hyb2,
Atom.HybridizationType hyb3,
AtomicParams at2Params,
AtomicParams at3Params) |
|
TorsionAngleContrib(ForceField owner,
long idx1,
long idx2,
long idx3,
long idx4,
double bondOrder23,
int atNum2,
int atNum3,
Atom.HybridizationType hyb2,
Atom.HybridizationType hyb3,
AtomicParams at2Params,
AtomicParams at3Params,
boolean endAtomIsSP2) |
protected |
TorsionAngleContrib(long cPtr,
boolean cMemoryOwn) |
Modifier and Type | Method and Description |
---|---|
ForceFieldContrib |
copy() |
void |
delete() |
protected void |
finalize() |
protected static long |
getCPtr(TorsionAngleContrib obj) |
double |
getEnergy(SWIGTYPE_p_double pos) |
void |
getGrad(SWIGTYPE_p_double pos,
SWIGTYPE_p_double grad) |
void |
scaleForceConstant(long count) |
getCPtr
protected TorsionAngleContrib(long cPtr, boolean cMemoryOwn)
public TorsionAngleContrib()
public TorsionAngleContrib(ForceField owner, long idx1, long idx2, long idx3, long idx4, double bondOrder23, int atNum2, int atNum3, Atom.HybridizationType hyb2, Atom.HybridizationType hyb3, AtomicParams at2Params, AtomicParams at3Params, boolean endAtomIsSP2)
public TorsionAngleContrib(ForceField owner, long idx1, long idx2, long idx3, long idx4, double bondOrder23, int atNum2, int atNum3, Atom.HybridizationType hyb2, Atom.HybridizationType hyb3, AtomicParams at2Params, AtomicParams at3Params)
protected static long getCPtr(TorsionAngleContrib obj)
protected void finalize()
finalize
in class ForceFieldContrib
public void delete()
delete
in class ForceFieldContrib
public double getEnergy(SWIGTYPE_p_double pos)
getEnergy
in class ForceFieldContrib
public void getGrad(SWIGTYPE_p_double pos, SWIGTYPE_p_double grad)
getGrad
in class ForceFieldContrib
public void scaleForceConstant(long count)
public ForceFieldContrib copy()
copy
in class ForceFieldContrib