| _cstep | OBForceField | [protected] |
| _dir1 | OBForceField | [protected] |
| _e_n1 | OBForceField | [protected] |
| _econv | OBForceField | [protected] |
| _grad1 | OBForceField | [protected] |
| _method | OBForceField | [protected] |
| _mol | OBForceField | [protected] |
| _nsteps | OBForceField | [protected] |
| 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 | |
| current_conformer | OBForceField | [protected] |
| E_Angle(bool gradients=true) | OBForceField | [inline, virtual] |
| E_Bond(bool gradients=true) | OBForceField | [inline, virtual] |
| E_Electrostatic(bool gradients=true) | OBForceField | [inline, virtual] |
| E_OOP(bool gradients=true) | OBForceField | [inline, virtual] |
| E_StrBnd(bool gradients=true) | OBForceField | [inline, virtual] |
| E_Torsion(bool gradients=true) | OBForceField | [inline, virtual] |
| E_VDW(bool gradients=true) | OBForceField | [inline, virtual] |
| Energy(bool gradients=true) | OBForceField | [inline, virtual] |
| FindForceField(const std::string &ID) | OBForceField | [inline, static] |
| FindForceField(const char *ID) | OBForceField | [inline, static] |
| GetGradient(OBAtom *a, int terms=OBFF_ENERGY) | OBForceField | [inline, protected, virtual] |
| GetLogLevel() | OBForceField | [inline] |
| 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] |
| GetUnit() | OBForceField | [inline, virtual] |
| IsInSameRing(OBAtom *a, OBAtom *b) | OBForceField | [protected] |
| kludge() | OBForceField | [inline] |
| LineSearch(OBAtom *atom, vector3 &direction) | OBForceField | |
| logbuf | OBForceField | [protected] |
| loglvl | OBForceField | [protected] |
| logos | OBForceField | [protected] |
| 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] |
| SetLogFile(std::ostream *pos) | OBForceField | |
| SetLogLevel(int level) | OBForceField | |
| Setup(OBMol &mol) | OBForceField | [inline, virtual] |
| 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() | OBForceField | |
| UpdateConformers(OBMol &mol) | OBForceField | |
| UpdateCoordinates(OBMol &mol) | OBForceField | |
| Validate() | OBForceField | [inline, virtual] |
| ValidateGradientError(vector3 &numgrad, vector3 &anagrad) | OBForceField | |
| ValidateGradients() | OBForceField | [inline, virtual] |
| VectorAngleDerivative(vector3 &a, vector3 &b, vector3 &c) | OBForceField | [static] |
| VectorLengthDerivative(vector3 &a, vector3 &b) | OBForceField | [static] |
| VectorTorsionDerivative(vector3 &a, vector3 &b, vector3 &c, vector3 &d) | OBForceField | [static] |
| ~OBForceField() | OBForceField | [inline, virtual] |
This file is part of the documentation for Open Babel, version 2.1.0.
1.5.2.