public class ForceFieldUFF extends ForceField
Modifier and Type | Field and Description |
---|---|
private static java.util.List<java.lang.String[]> |
atomTypes |
private java.util.BitSet |
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 Token[][] |
tokenTypes |
ABI_IJ, ABI_JK, bsFixed, calc, currentStep, EANGLE, EBOND, EELECTROSTATIC, ENERGY, EOOP, ESTRBND, ETORSION, EVDW, minAngles, minAtomCount, minAtoms, minBondCount, minBonds, minimizer, 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 java.util.List<java.lang.String[]> |
getAtomTypes() |
private java.util.Map<java.lang.Object,FFParam> |
getFFParameters() |
private java.util.BitSet |
getSearch(java.lang.String smarts,
int elemnoMax,
java.util.BitSet bsElements) |
private void |
setAtomTypes(java.util.BitSet bsElements,
int elemnoMax) |
boolean |
setModel(java.util.BitSet bsElements,
int elemnoMax) |
detectExplosion, energyAngle, energyBond, energyES, energyFull, energyOOP, energyStretchBend, energyTorsion, energyVDW, getAtomList, getCurrentStep, getEnergy, getEnergyDiff, getLogData, getNormalizedDE, log, setConstraints, setModelFields, steepestDescentInitialize, steepestDescentTakeNSteps, toUserUnits
private static java.util.List<java.lang.String[]> atomTypes
private static java.util.Map<java.lang.Object,FFParam> ffParams
private java.util.BitSet 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 Token[][] tokenTypes
public ForceFieldUFF(Minimizer minimizer)
public void clear()
clear
in class ForceField
public boolean setModel(java.util.BitSet bsElements, int elemnoMax)
setModel
in class ForceField
private void setAtomTypes(java.util.BitSet bsElements, int elemnoMax)
private java.util.BitSet getSearch(java.lang.String smarts, int elemnoMax, java.util.BitSet bsElements)
private java.util.Map<java.lang.Object,FFParam> getFFParameters()
private java.util.List<java.lang.String[]> getAtomTypes()