forcefield.h File Reference

Handle forcefields. More...

#include <vector>
#include <string>
#include <map>
#include <list>
#include <set>
#include <openbabel/base.h>
#include <openbabel/mol.h>
#include <openbabel/pluginiter.h>

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Namespaces

namespace OpenBabel

Classes

class OBFFParameter

Internal class for OBForceField to hold forcefield parameters. More...

class OBFFCalculation

Internal class for OBForceField to hold energy and gradient calculations on specific force fields. More...

class OBForceField

Base class for molecular mechanics force fields. More...

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_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 OBFF_LOGLVL_NONE 0

no output

#define OBFF_LOGLVL_LOW 1

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

#define OBFF_LOGLVL_MEDIUM 2

individual energy terms

#define OBFF_LOGLVL_HIGH 3

individual calculations and parameters

#define OBFF_ENERGY (1 << 0)

all terms

#define OBFF_EBOND (1 << 1)

bond term

#define OBFF_EANGLE (1 << 2)

angle term

#define OBFF_ESTRBND (1 << 3)

strbnd term

#define OBFF_ETORSION (1 << 4)

torsion term

#define OBFF_EOOP (1 << 5)

oop term

#define OBFF_EVDW (1 << 6)

vdw term

#define OBFF_EELECTROSTATIC (1 << 7)

electrostatic term

#define OBFF_NUMERICAL_GRADIENT (1 << 0)

use numerical gradients

#define OBFF_ANALYTICAL_GRADIENT (1 << 1)

use analytical gradients

#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)


Namespaces
namespace	OpenBabel
Classes
class	OBFFParameter
	Internal class for OBForceField to hold forcefield parameters. More...
class	OBFFCalculation
	Internal class for OBForceField to hold energy and gradient calculations on specific force fields. More...
class	OBForceField
	Base class for molecular mechanics force fields. More...
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_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)