#include <vector>
#include <string>
#include <map>
#include <list>
#include <set>
#include <openbabel/base.h>
#include <openbabel/mol.h>
#include <openbabel/pluginiter.h>
Include dependency graph for forcefield.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) |
#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) |