public class ForceFieldUFF extends ForceField
Modifier and Type | Field and Description |
---|---|
private static JmolList<java.lang.String[]> |
atomTypes |
private BS |
bsAromatic |
private static java.util.Map<java.lang.Object,FFParam> |
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, base, 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 JmolList<java.lang.String[]> |
getAtomTypes() |
private java.util.Map<java.lang.Object,FFParam> |
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, energyPosition, energyStretchBend, energyTorsion, energyVDW, getAtomList, getBufferedReader, getCurrentStep, getEnergy, getEnergyDiff, getLogData, getNormalizedDE, getResource, log, setConstraints, setModelFields, steepestDescentInitialize, steepestDescentTakeNSteps, toUserUnits
private static JmolList<java.lang.String[]> atomTypes
private static java.util.Map<java.lang.Object,FFParam> 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)
setModel
in class ForceField
private void setAtomTypes(BS bsElements, int elemnoMax)
private java.util.Map<java.lang.Object,FFParam> getFFParameters()
private JmolList<java.lang.String[]> getAtomTypes()