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Open Babel
3.0
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This is the complete list of members for OBForceField, including all inherited members.
| _constraints | OBForceField | protectedstatic |
| _cstep | OBForceField | protected |
| _current_conformer | OBForceField | protected |
| _cutoff | OBForceField | protected |
| _e_n1 | OBForceField | protected |
| _econv | OBForceField | protected |
| _elepairs | OBForceField | protected |
| _energies | OBForceField | protected |
| _epsilon | OBForceField | protected |
| _fixAtom | OBForceField | protectedstatic |
| _gconv | OBForceField | protected |
| _grad1 | OBForceField | protected |
| _gradientPtr | OBForceField | protected |
| _id | OBPlugin | protected |
| _ignoreAtom | OBForceField | protectedstatic |
| _init | OBForceField | protected |
| _interGroup | OBForceField | protected |
| _interGroups | OBForceField | protected |
| _intraGroup | OBForceField | protected |
| _linesearch | OBForceField | protected |
| _logbuf | OBForceField | protected |
| _loglvl | OBForceField | protected |
| _logos | OBForceField | protected |
| _mol | OBForceField | protected |
| _ncoords | OBForceField | protected |
| _nsteps | OBForceField | protected |
| _origLogLevel | OBForceField | protected |
| _pairfreq | OBForceField | protected |
| _parFile | OBForceField | protected |
| _rele | OBForceField | protected |
| _rvdw | OBForceField | protected |
| _temp | OBForceField | protected |
| _timestep | OBForceField | protected |
| _validSetup | OBForceField | protected |
| _vdwpairs | OBForceField | protected |
| _velocityPtr | OBForceField | protected |
| AddGradient(double *grad, int idx) | OBForceField | inlineprotected |
| AddInterGroup(OBBitVec &group) | OBForceField | |
| AddInterGroups(OBBitVec &group1, OBBitVec &group2) | OBForceField | |
| AddIntraGroup(OBBitVec &group) | OBForceField | |
| AllPluginsLoaded | OBPlugin | protectedstatic |
| BaseFindType(PluginMapType &Map, const char *ID) | OBPlugin | protectedstatic |
| Begin(const char *PluginID) | OBPlugin | inlinestatic |
| ClearGradients() | OBForceField | inlineprotectedvirtual |
| ClearGroups() | OBForceField | |
| ConjugateGradients(int steps, double econv=1e-6f, int method=OBFF_ANALYTICAL_GRADIENT) | OBForceField | |
| ConjugateGradientsInitialize(int steps=1000, double econv=1e-6f, int method=OBFF_ANALYTICAL_GRADIENT) | OBForceField | |
| ConjugateGradientsTakeNSteps(int n) | OBForceField | |
| CorrectVelocities() | OBForceField | |
| Description() | OBPlugin | inlinevirtual |
| DetectExplosion() | OBForceField | |
| Display(std::string &txt, const char *param, const char *ID=NULL) | OBPlugin | virtual |
| DistanceGeometry() | OBForceField | |
| E_Angle(bool gradients=true) | OBForceField | inlinevirtual |
| E_Bond(bool gradients=true) | OBForceField | inlinevirtual |
| E_Electrostatic(bool gradients=true) | OBForceField | inlinevirtual |
| E_OOP(bool gradients=true) | OBForceField | inlinevirtual |
| E_StrBnd(bool gradients=true) | OBForceField | inlinevirtual |
| E_Torsion(bool gradients=true) | OBForceField | inlinevirtual |
| E_VDW(bool gradients=true) | OBForceField | inlinevirtual |
| EnableAllPairs() | OBForceField | inline |
| EnableCutOff(bool enable) | OBForceField | inline |
| End(const char *PluginID) | OBPlugin | inlinestatic |
| Energy(bool gradients=true) | OBForceField | inlinevirtual |
| FastRotorSearch(bool permute=true) | OBForceField | |
| FindForceField(const std::string &ID) | OBForceField | inlinestatic |
| FindForceField(const char *ID) | OBForceField | inlinestatic |
| FirstLine(const char *txt) | OBPlugin | static |
| GenerateVelocities() | OBForceField | |
| GetAtomTypes(OBMol &mol) | OBForceField | |
| GetConformers(OBMol &mol) | OBForceField | |
| GetConstraints() | OBForceField | |
| GetCoordinates(OBMol &mol) | OBForceField | |
| GetDielectricConstant() | OBForceField | inline |
| GetElectrostaticCutOff() | OBForceField | inline |
| GetGradient(OBAtom *a, int=OBFF_ENERGY) | OBForceField | inlinevirtual |
| GetGradientPtr() | OBForceField | inline |
| GetGrid(double step, double padding, const char *type, double pchg) | OBForceField | |
| GetID() const | OBPlugin | inline |
| GetLineSearchType() | OBForceField | inline |
| GetLogLevel() | OBForceField | inline |
| GetMap() const =0 | OBPlugin | pure virtual |
| GetNumElectrostaticPairs() | OBForceField | |
| GetNumPairs() | OBForceField | |
| GetNumVDWPairs() | OBForceField | |
| GetParameter(int a, int b, int c, int d, std::vector< OBFFParameter > ¶meter) | OBForceField | protected |
| GetParameter(const char *a, const char *b, const char *c, const char *d, std::vector< OBFFParameter > ¶meter) | OBForceField | protected |
| GetParameterIdx(int a, int b, int c, int d, std::vector< OBFFParameter > ¶meter) | OBForceField | protected |
| GetPartialCharges(OBMol &mol) | OBForceField | |
| GetPlugin(const char *Type, const char *ID) | OBPlugin | static |
| GetTypeMap(const char *PluginID) | OBPlugin | protectedstatic |
| GetUnit() | OBForceField | inlinevirtual |
| GetUpdateFrequency() | OBForceField | inline |
| GetVDWCutOff() | OBForceField | inline |
| HasAnalyticalGradients() | OBForceField | inlinevirtual |
| HasGroups() | OBForceField | |
| IgnoreCalculation(int a, int b) | OBForceField | static |
| IgnoreCalculation(int a, int b, int c) | OBForceField | static |
| IgnoreCalculation(int a, int b, int c, int d) | OBForceField | static |
| Init() | OBPlugin | inlinevirtual |
| IsCutOffEnabled() | OBForceField | inline |
| IsInSameRing(OBAtom *a, OBAtom *b) | OBForceField | protected |
| IsSetupNeeded(OBMol &mol) | OBForceField | |
| LineSearch(OBAtom *atom, vector3 &direction) | OBForceField | |
| LineSearch(double *currentCoords, double *direction) | OBForceField | |
| LineSearchTakeStep(double *origCoords, double *direction, double step) | OBForceField | |
| List(const char *PluginID, const char *param=NULL, std::ostream *os=&std::cout) | OBPlugin | static |
| ListAsString(const char *PluginID, const char *param=NULL) | OBPlugin | static |
| ListAsVector(const char *PluginID, const char *param, std::vector< std::string > &vlist) | OBPlugin | static |
| LoadAllPlugins() | OBPlugin | static |
| MakeInstance(const std::vector< std::string > &) | OBPlugin | inlinevirtual |
| MakeNewInstance()=0 | OBForceField | pure virtual |
| MolecularDynamicsTakeNSteps(int n, double T, double timestep=0.001, int method=OBFF_ANALYTICAL_GRADIENT) | OBForceField | |
| Newton2NumLineSearch(double *direction) | OBForceField | |
| NumericalDerivative(OBAtom *a, int terms=OBFF_ENERGY) | OBForceField | protected |
| NumericalSecondDerivative(OBAtom *a, int terms=OBFF_ENERGY) | OBForceField | protected |
| OBFFLog(std::string msg) | OBForceField | inline |
| OBFFLog(const char *msg) | OBForceField | inline |
| ParseParamFile() | OBForceField | inlinevirtual |
| PluginIterator typedef | OBPlugin | |
| PluginMap() | OBPlugin | inlineprotectedstatic |
| PluginMapType typedef | OBPlugin | |
| PrintFormalCharges() | OBForceField | |
| PrintPartialCharges() | OBForceField | |
| PrintTypes() | OBForceField | |
| PrintVector(double *i) | OBForceField | inlinestatic |
| PrintVelocities() | OBForceField | |
| RandomRotorSearch(unsigned int conformers, unsigned int geomSteps=2500, bool sampleRingBonds=false) | OBForceField | |
| RandomRotorSearchInitialize(unsigned int conformers, unsigned int geomSteps=2500, bool sampleRingBonds=false) | OBForceField | |
| RandomRotorSearchNextConformer(unsigned int geomSteps=2500) | OBForceField | |
| SetConformers(OBMol &mol) | OBForceField | |
| SetConstraints(OBFFConstraints &constraints) | OBForceField | |
| SetCoordinates(OBMol &mol) | OBForceField | |
| SetDielectricConstant(double epsilon) | OBForceField | inline |
| SetElectrostaticCutOff(double r) | OBForceField | inline |
| SetFixAtom(int index) | OBForceField | |
| SetFormalCharges() | OBForceField | inlinevirtual |
| SetGradient(double *grad, int idx) | OBForceField | inlineprotected |
| SetIgnoreAtom(int index) | OBForceField | |
| SetLineSearchType(int type) | OBForceField | inline |
| SetLogFile(std::ostream *pos) | OBForceField | |
| SetLogLevel(int level) | OBForceField | |
| SetParameterFile(const std::string &filename) | OBForceField | inline |
| SetPartialCharges() | OBForceField | inlinevirtual |
| SetTypes() | OBForceField | inlinevirtual |
| Setup(OBMol &mol) | OBForceField | |
| Setup(OBMol &mol, OBFFConstraints &constraints) | OBForceField | |
| SetupCalculations() | OBForceField | inlinevirtual |
| SetUpdateFrequency(int f) | OBForceField | inline |
| SetupPointers() | OBForceField | inlinevirtual |
| SetVDWCutOff(double r) | OBForceField | inline |
| SteepestDescent(int steps, double econv=1e-6f, int method=OBFF_ANALYTICAL_GRADIENT) | OBForceField | |
| SteepestDescentInitialize(int steps=1000, double econv=1e-6f, int method=OBFF_ANALYTICAL_GRADIENT) | OBForceField | |
| SteepestDescentTakeNSteps(int n) | OBForceField | |
| SystematicRotorSearch(unsigned int geomSteps=2500, bool sampleRingBonds=false) | OBForceField | |
| SystematicRotorSearchInitialize(unsigned int geomSteps=2500, bool sampleRingBonds=false) | OBForceField | |
| SystematicRotorSearchNextConformer(unsigned int geomSteps=2500) | OBForceField | |
| TypeID() | OBForceField | inlinevirtual |
| UnsetFixAtom() | OBForceField | |
| UnsetIgnoreAtom() | OBForceField | |
| UpdateConformers(OBMol &mol) | OBForceField | inline |
| UpdateCoordinates(OBMol &mol) | OBForceField | inline |
| UpdatePairsSimple() | OBForceField | |
| Validate() | OBForceField | inlinevirtual |
| ValidateConjugateGradients(int steps) | OBForceField | |
| ValidateGradientError(vector3 &numgrad, vector3 &anagrad) | OBForceField | |
| ValidateGradients() | OBForceField | inlinevirtual |
| ValidateLineSearch(OBAtom *atom, vector3 &direction) | OBForceField | |
| ValidateSteepestDescent(int steps) | OBForceField | |
| VectorAdd(double *i, double *j, double *result) | OBForceField | inlinestatic |
| VectorAngle(double *i, double *j, double *k) | OBForceField | static |
| VectorAngleDerivative(double *pos_a, double *pos_b, double *pos_c, double *force_a, double *force_b, double *force_c) | OBForceField | static |
| VectorAngleDerivative(vector3 &a, vector3 &b, vector3 &c) | OBForceField | static |
| VectorBondDerivative(double *pos_a, double *pos_b, double *force_a, double *force_b) | OBForceField | static |
| VectorClear(double *i) | OBForceField | inlinestatic |
| VectorCopy(double *from, double *to) | OBForceField | inlinestatic |
| VectorCross(double *i, double *j, double *result) | OBForceField | inlinestatic |
| VectorDistance(double *pos_i, double *pos_j) | OBForceField | inlinestatic |
| VectorDistanceDerivative(const double *const pos_i, const double *const pos_j, double *force_i, double *force_j) | OBForceField | static |
| VectorDivide(double *i, double n, double *result) | OBForceField | inlinestatic |
| VectorDot(double *i, double *j) | OBForceField | inlinestatic |
| VectorLength(double *i) | OBForceField | inlinestatic |
| VectorLengthDerivative(vector3 &a, vector3 &b) | OBForceField | static |
| VectorMultiply(double *i, double n, double *result) | OBForceField | inlinestatic |
| VectorMultiply(const double *const i, const double n, double *result) | OBForceField | inlinestatic |
| VectorNormalize(double *i) | OBForceField | inlinestatic |
| VectorOOP(double *i, double *j, double *k, double *l) | OBForceField | static |
| VectorOOPDerivative(double *pos_a, double *pos_b, double *pos_c, double *pos_d, double *force_a, double *force_b, double *force_c, double *force_d) | OBForceField | static |
| VectorOOPDerivative(vector3 &a, vector3 &b, vector3 &c, vector3 &d) | OBForceField | static |
| VectorSelfMultiply(double *i, double n) | OBForceField | inlinestatic |
| VectorSubtract(double *i, double *j, double *result) | OBForceField | inlinestatic |
| VectorSubtract(const double *const i, const double *const j, double *result) | OBForceField | inlinestatic |
| VectorTorsion(double *i, double *j, double *k, double *l) | OBForceField | static |
| VectorTorsionDerivative(double *pos_a, double *pos_b, double *pos_c, double *pos_d, double *force_a, double *force_b, double *force_c, double *force_d) | OBForceField | static |
| VectorTorsionDerivative(vector3 &a, vector3 &b, vector3 &c, vector3 &d) | OBForceField | static |
| WeightedRotorSearch(unsigned int conformers, unsigned int geomSteps, bool sampleRingBonds=false) | OBForceField | |
| ~OBForceField() | OBForceField | inlinevirtual |
| ~OBPlugin() | OBPlugin | inlinevirtual |
1.8.13