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Public Member Functions | Protected Member Functions | Package Functions | Package Attributes | Static Package Attributes | Private Member Functions | Private Attributes

org::jmol::minimize::forcefield::ForceField Class Reference

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List of all members.

Public Member Functions

boolean detectExplosion ()
double energyFull (boolean gradients, boolean isSilent)
String getAtomList (String title)
abstract List getAtomTypes ()
int getCurrentStep ()
double getEnergy ()
double getEnergyDiff ()
String getLogData ()
void setConstraints (Minimizer m)
void setModel (Minimizer m)
boolean setup ()
void steepestDescentInitialize (int stepMax, double criterion)
boolean steepestDescentTakeNSteps (int n)

Protected Member Functions

abstract Hashtable getFFParameters ()

Package Functions

double energyAngle (boolean gradients)
double energyBond (boolean gradients)
double energyES (boolean gradients)
double energyOOP (boolean gradients)
double energyStrBnd (boolean gradients)
double energyTorsion (boolean gradients)
double energyVDW (boolean gradients)
double getNormalizedDE ()

Package Attributes

int atomCount
MinAtom[] atoms
int bondCount
MinBond[] bonds
BitSet bsFixed
Calculations calc
int currentStep
double dE
double e0
Minimizer minimizer

Static Package Attributes

static final int EANGLE = (1 << 2)
 angle term
static final int EBOND = (1 << 1)
 bond term
static final int EELECTROSTATIC = (1 << 7)
 electrostatic term
static final int ENERGY = (1 << 0)
 all terms
static final int EOOP = (1 << 5)
 oop term
static final int ESTRBND = (1 << 3)
 strbnd term
static final int ETORSION = (1 << 4)
 torsion term
static final int EVDW = (1 << 6)
 vdw term

Private Member Functions

void clearForces ()
double getDE (MinAtom atom, int terms, int i, double delta)
double getEnergy (int terms, boolean gradients)
String getUnits ()
void linearSearch ()
void restoreCoordinates ()
void saveCoordinates ()
void setForcesUsingNumericalDerivative (MinAtom atom, int terms)

Private Attributes

double[][] coordSaved
double criterion
int stepMax

Detailed Description

Definition at line 42 of file ForceField.java.


The documentation for this class was generated from the following file:

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