public class ForceFieldUFF extends ForceField
| Modifier and Type | Field and Description |
|---|---|
private static javajs.util.Lst<java.lang.String[]> |
atomTypes |
private javajs.util.BS |
bsAromatic |
private static java.util.Map<java.lang.Object,java.lang.Object> |
ffParams |
private static int |
PT_CHARGE |
private static int |
PT_CONNECT |
private static int |
PT_ELEMENT |
private static int |
TOKEN_AROMATIC |
private static int |
TOKEN_ELEMENT_ALLYLIC |
private static int |
TOKEN_ELEMENT_CHARGED |
private static int |
TOKEN_ELEMENT_CONNECTED |
private static int |
TOKEN_ELEMENT_ONLY |
private static int |
TOKEN_ELEMENT_SP |
private static T[][] |
tokenTypes |
ABI_IJ, ABI_JK, bsFixed, calc, currentStep, EANGLE, EBOND, EELECTROSTATIC, ENERGY, EOOP, ESTRBND, ETORSION, EVDW, minAngles, minAtomCount, minAtoms, minBondCount, minBonds, minimizer, minPositions, minTorsions, name, R3, R4, R5, Raromatic, TBI_AB, TBI_BC, TBI_CD| Constructor and Description |
|---|
ForceFieldUFF(Minimizer minimizer) |
| Modifier and Type | Method and Description |
|---|---|
void |
clear() |
private javajs.util.Lst<java.lang.String[]> |
getAtomTypes() |
private java.util.Map<java.lang.Object,java.lang.Object> |
getFFParameters() |
private javajs.util.BS |
getSearch(java.lang.String smarts,
int elemnoMax,
javajs.util.BS bsElements) |
private void |
setAtomTypes(javajs.util.BS bsElements,
int elemnoMax) |
boolean |
setModel(javajs.util.BS bsElements,
int elemnoMax) |
detectExplosion, energyAngle, energyBond, energyES, energyFull, energyOOP, energyStretchBend, energyTorsion, energyVDW, getAtomList, getBufferedReader, getCurrentStep, getEnergy, getEnergyDiff, getLogData, getNormalizedDE, log, setConstraints, setModelFields, steepestDescentInitialize, steepestDescentTakeNSteps, toUserUnitsprivate static javajs.util.Lst<java.lang.String[]> atomTypes
private static java.util.Map<java.lang.Object,java.lang.Object> ffParams
private javajs.util.BS bsAromatic
private static final int TOKEN_ELEMENT_ONLY
private static final int TOKEN_ELEMENT_CHARGED
private static final int TOKEN_ELEMENT_CONNECTED
private static final int TOKEN_AROMATIC
private static final int TOKEN_ELEMENT_SP
private static final int TOKEN_ELEMENT_ALLYLIC
private static final int PT_ELEMENT
private static final int PT_CHARGE
private static final int PT_CONNECT
private static final T[][] tokenTypes
public ForceFieldUFF(Minimizer minimizer)
public void clear()
clear in class ForceFieldpublic boolean setModel(javajs.util.BS bsElements,
int elemnoMax)
throws JmolAsyncException
setModel in class ForceFieldJmolAsyncExceptionprivate void setAtomTypes(javajs.util.BS bsElements,
int elemnoMax)
private javajs.util.BS getSearch(java.lang.String smarts,
int elemnoMax,
javajs.util.BS bsElements)
private java.util.Map<java.lang.Object,java.lang.Object> getFFParameters()
private javajs.util.Lst<java.lang.String[]> getAtomTypes()
throws JmolAsyncException
JmolAsyncException