forcefield.h File Reference

#include <vector>
#include <string>
#include <openbabel/babelconfig.h>
#include <openbabel/mol.h>
#include <openbabel/atom.h>
#include <openbabel/plugin.h>
#include <openbabel/bitvec.h>
#include <float.h>

Go to the source code of this file.

Classes
struct	LineSearchType
class	OBFFParameter
class	OBFFCalculation2
class	OBFFCalculation3
class	OBFFCalculation4
class	OBFFConstraint
class	OBFFConstraints
class	OBForceField

Namespaces
	OpenBabel

Macros
#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	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)

Variables
const double	KCAL_TO_KJ = 4.1868
const double	GAS_CONSTANT = 8.31446261815324e-3 / KCAL_TO_KJ

Detailed Description

Handle forcefields.

Macro Definition Documentation

OBFF_LOGLVL_NONE

#define OBFF_LOGLVL_NONE   0

no output

Referenced by OBForceField::RandomRotorSearchInitialize(), OBForceField::RandomRotorSearchNextConformer(), OBForceField::SystematicRotorSearchNextConformer(), and OBForceField::WeightedRotorSearch().

OBFF_LOGLVL_LOW

#define OBFF_LOGLVL_LOW   1

SteepestDescent progress... (no output from Energy())

OBFF_LOGLVL_MEDIUM

#define OBFF_LOGLVL_MEDIUM   2

individual energy terms

OBFF_LOGLVL_HIGH

#define OBFF_LOGLVL_HIGH   3

individual calculations and parameters

OBFF_ENERGY

#define OBFF_ENERGY   (1 << 0)

all terms

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

OBFF_EBOND

#define OBFF_EBOND   (1 << 1)

bond term

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

OBFF_EANGLE

#define OBFF_EANGLE   (1 << 2)

angle term

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

OBFF_ESTRBND

#define OBFF_ESTRBND   (1 << 3)

strbnd term

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

OBFF_ETORSION

#define OBFF_ETORSION   (1 << 4)

torsion term

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

OBFF_EOOP

#define OBFF_EOOP   (1 << 5)

oop term

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

OBFF_EVDW

#define OBFF_EVDW   (1 << 6)

vdw term

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

OBFF_EELECTROSTATIC

#define OBFF_EELECTROSTATIC   (1 << 7)

electrostatic term

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

OBFF_CONST_IGNORE

#define OBFF_CONST_IGNORE   (1 << 0)

ignore the atom while setting up calculations

Referenced by OBFFConstraints::AddIgnore(), and OBFFConstraints::DeleteConstraint().

OBFF_CONST_ATOM

#define OBFF_CONST_ATOM   (1 << 1)

fix the atom position

Referenced by OBFFConstraints::AddAtomConstraint(), and OBFFConstraints::DeleteConstraint().

OBFF_CONST_ATOM_X

#define OBFF_CONST_ATOM_X   (1 << 2)

fix the x coordinate of the atom position

Referenced by OBFFConstraints::AddAtomXConstraint(), and OBFFConstraints::DeleteConstraint().

OBFF_CONST_ATOM_Y

#define OBFF_CONST_ATOM_Y   (1 << 3)

fix the y coordinate of the atom position

Referenced by OBFFConstraints::AddAtomYConstraint(), and OBFFConstraints::DeleteConstraint().

OBFF_CONST_ATOM_Z

#define OBFF_CONST_ATOM_Z   (1 << 4)

fix the z coordinate of the atom position

Referenced by OBFFConstraints::AddAtomZConstraint(), and OBFFConstraints::DeleteConstraint().

OBFF_CONST_DISTANCE

#define OBFF_CONST_DISTANCE   (1 << 5)

constrain distance length

Referenced by OBFFConstraints::AddDistanceConstraint(), and OBFFConstraints::GetConstraintEnergy().

OBFF_CONST_ANGLE

#define OBFF_CONST_ANGLE   (1 << 6)

constrain angle

Referenced by OBFFConstraints::AddAngleConstraint(), and OBFFConstraints::GetConstraintEnergy().

OBFF_CONST_TORSION

#define OBFF_CONST_TORSION   (1 << 7)

constrain torsion

Referenced by OBFFConstraints::AddTorsionConstraint(), and OBFFConstraints::GetConstraintEnergy().

OBFF_CONST_CHIRAL

#define OBFF_CONST_CHIRAL   (1 << 8)

constrain chiral volume

OBFF_NUMERICAL_GRADIENT

#define OBFF_NUMERICAL_GRADIENT   (1 << 0)

use numerical gradients

OBFF_ANALYTICAL_GRADIENT

#define OBFF_ANALYTICAL_GRADIENT   (1 << 1)

use analytical gradients

Referenced by OBForceField::GetLineSearchType().

IF_OBFF_LOGLVL_LOW

#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().

IF_OBFF_LOGLVL_MEDIUM

#define IF_OBFF_LOGLVL_MEDIUM   if(_loglvl >= OBFF_LOGLVL_MEDIUM)

IF_OBFF_LOGLVL_HIGH

#define IF_OBFF_LOGLVL_HIGH   if(_loglvl >= OBFF_LOGLVL_HIGH)

Referenced by OBForceField::WeightedRotorSearch().