forcefield.h File Reference

Handle forcefields. More...

#include <vector>
#include <string>
#include <map>
#include <list>
#include <set>
#include <openbabel/babelconfig.h>
#include <openbabel/base.h>
#include <openbabel/mol.h>
#include <openbabel/plugin.h>
#include <openbabel/grid.h>
#include <openbabel/griddata.h>
#include <float.h>

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Go to the source code of this file.

Classes
struct	LineSearchType
	The type of line search to be used for optimization -- simple or Newton numeric. More...
class	OBFFParameter
	Internal class for OBForceField to hold forcefield parameters. More...
class	OBFFCalculation2
	Internal class for OBForceField to hold energy and gradient calculations on specific force fields. More...
class	OBFFCalculation3
	Internal class for OBForceField to hold energy and gradient calculations on specific force fields. More...
class	OBFFCalculation4
	Internal class for OBForceField to hold energy and gradient calculations on specific force fields. More...
class	OBFFConstraint
	Internal class for OBForceField to hold constraints. More...
class	OBFFConstraints
	Internal class for OBForceField to handle constraints. More...
class	OBForceField
	Base class for molecular mechanics force fields. More...
Namespaces
namespace	OpenBabel
Defines
#define	OBFF_LOGLVL_NONE   0
#define	OBFF_LOGLVL_LOW   1
#define	OBFF_LOGLVL_MEDIUM   2
#define	OBFF_LOGLVL_HIGH   3
#define	OBFF_ENERGY   (1 << 0)
#define	OBFF_EBOND   (1 << 1)
#define	OBFF_EANGLE   (1 << 2)
#define	OBFF_ESTRBND   (1 << 3)
#define	OBFF_ETORSION   (1 << 4)
#define	OBFF_EOOP   (1 << 5)
#define	OBFF_EVDW   (1 << 6)
#define	OBFF_EELECTROSTATIC   (1 << 7)
#define	OBFF_CONST_IGNORE   (1 << 0)
#define	OBFF_CONST_ATOM   (1 << 1)
#define	OBFF_CONST_ATOM_X   (1 << 2)
#define	OBFF_CONST_ATOM_Y   (1 << 3)
#define	OBFF_CONST_ATOM_Z   (1 << 4)
#define	OBFF_CONST_DISTANCE   (1 << 5)
#define	OBFF_CONST_ANGLE   (1 << 6)
#define	OBFF_CONST_TORSION   (1 << 7)
#define	OBFF_CONST_CHIRAL   (1 << 8)
#define	OBFF_NUMERICAL_GRADIENT   (1 << 0)
#define	OBFF_ANALYTICAL_GRADIENT   (1 << 1)
#define	KCAL_TO_KJ   4.1868
#define	IF_OBFF_LOGLVL_LOW   if(_loglvl >= OBFF_LOGLVL_LOW)
#define	IF_OBFF_LOGLVL_MEDIUM   if(_loglvl >= OBFF_LOGLVL_MEDIUM)
#define	IF_OBFF_LOGLVL_HIGH   if(_loglvl >= OBFF_LOGLVL_HIGH)

---

Detailed Description

Handle forcefields.

---

Define Documentation

#define OBFF_LOGLVL_NONE   0

#define OBFF_LOGLVL_LOW   1

#define OBFF_LOGLVL_MEDIUM   2

#define OBFF_LOGLVL_HIGH   3

#define OBFF_ENERGY   (1 << 0)

Referenced by OBForceField::NumericalDerivative(), and OBForceField::NumericalSecondDerivative().

#define OBFF_EBOND   (1 << 1)

Referenced by OBForceField::NumericalDerivative(), and OBForceField::NumericalSecondDerivative().

#define OBFF_EANGLE   (1 << 2)

Referenced by OBForceField::NumericalDerivative(), and OBForceField::NumericalSecondDerivative().

#define OBFF_ESTRBND   (1 << 3)

Referenced by OBForceField::NumericalDerivative(), and OBForceField::NumericalSecondDerivative().

#define OBFF_ETORSION   (1 << 4)

Referenced by OBForceField::NumericalDerivative(), and OBForceField::NumericalSecondDerivative().

#define OBFF_EOOP   (1 << 5)

Referenced by OBForceField::NumericalDerivative(), and OBForceField::NumericalSecondDerivative().

#define OBFF_EVDW   (1 << 6)

Referenced by OBForceField::NumericalDerivative(), and OBForceField::NumericalSecondDerivative().

#define OBFF_EELECTROSTATIC   (1 << 7)

Referenced by OBForceField::NumericalDerivative(), and OBForceField::NumericalSecondDerivative().

#define OBFF_CONST_IGNORE   (1 << 0)

Referenced by OBFFConstraints::DeleteConstraint().

#define OBFF_CONST_ATOM   (1 << 1)

Referenced by OBFFConstraints::DeleteConstraint().

#define OBFF_CONST_ATOM_X   (1 << 2)

Referenced by OBFFConstraints::DeleteConstraint().

#define OBFF_CONST_ATOM_Y   (1 << 3)

Referenced by OBFFConstraints::DeleteConstraint().

#define OBFF_CONST_ATOM_Z   (1 << 4)

Referenced by OBFFConstraints::DeleteConstraint().

#define OBFF_CONST_DISTANCE   (1 << 5)

Referenced by OBFFConstraints::GetConstraintEnergy().

#define OBFF_CONST_ANGLE   (1 << 6)

Referenced by OBFFConstraints::GetConstraintEnergy().

#define OBFF_CONST_TORSION   (1 << 7)

Referenced by OBFFConstraints::GetConstraintEnergy().

#define OBFF_CONST_CHIRAL   (1 << 8)

#define OBFF_NUMERICAL_GRADIENT   (1 << 0)

#define OBFF_ANALYTICAL_GRADIENT   (1 << 1)

#define KCAL_TO_KJ   4.1868

#define IF_OBFF_LOGLVL_LOW   if(_loglvl >= OBFF_LOGLVL_LOW)

Referenced by OBForceField::ConjugateGradientsInitialize(), OBForceField::ConjugateGradientsTakeNSteps(), OBForceField::DistanceGeometry(), OBForceField::PrintFormalCharges(), OBForceField::PrintPartialCharges(), OBForceField::PrintTypes(), OBForceField::PrintVelocities(), OBForceField::RandomRotorSearchInitialize(), OBForceField::RandomRotorSearchNextConformer(), OBForceField::SteepestDescentInitialize(), OBForceField::SteepestDescentTakeNSteps(), OBForceField::SystematicRotorSearchInitialize(), OBForceField::SystematicRotorSearchNextConformer(), OBForceField::ValidateConjugateGradients(), OBForceField::ValidateSteepestDescent(), and OBForceField::WeightedRotorSearch().

#define IF_OBFF_LOGLVL_MEDIUM   if(_loglvl >= OBFF_LOGLVL_MEDIUM)

#define IF_OBFF_LOGLVL_HIGH   if(_loglvl >= OBFF_LOGLVL_HIGH)

Referenced by OBForceField::WeightedRotorSearch().