public class ForceFieldUFF extends ForceField
Modifier and Type | Field and Description |
---|---|
private static javajs.util.Lst<java.lang.String[]> |
atomTypes |
private 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, R56, 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 BS |
getSearch(java.lang.String smarts,
int elemnoMax,
BS bsElements) |
private void |
setAtomTypes(BS bsElements,
int elemnoMax) |
boolean |
setModel(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, toUserUnits
private static javajs.util.Lst<java.lang.String[]> atomTypes
private static java.util.Map<java.lang.Object,java.lang.Object> ffParams
private 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 ForceField
public boolean setModel(BS bsElements, int elemnoMax) throws JmolAsyncException
setModel
in class ForceField
JmolAsyncException
private void setAtomTypes(BS bsElements, int elemnoMax)
private java.util.Map<java.lang.Object,java.lang.Object> getFFParameters()
private javajs.util.Lst<java.lang.String[]> getAtomTypes() throws JmolAsyncException
JmolAsyncException