RDKit
Open-source cheminformatics and machine learning.
ForceField.h File Reference
#include <RDGeneral/export.h>
#include <vector>
#include <boost/smart_ptr.hpp>
#include <boost/foreach.hpp>
#include <Geometry/point.h>
#include <GraphMol/Trajectory/Snapshot.h>

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Classes

class  ForceFields::ForceField
 A class to store forcefields and handle minimization. More...
 

Namespaces

 RDKit
 Std stuff.
 
 RDKit::ForceFieldsHelper
 
 ForceFields
 

Typedefs

typedef std::vector< int > ForceFields::INT_VECT
 
typedef boost::shared_ptr< const ForceFieldContrib > ForceFields::ContribPtr
 
typedef std::vector< ContribPtr > ForceFields::ContribPtrVect
 

Functions

void RDKIT_FORCEFIELD_EXPORT RDKit::ForceFieldsHelper::normalizeAngleDeg (double &angleDeg)
 
void RDKIT_FORCEFIELD_EXPORT RDKit::ForceFieldsHelper::computeDihedral (const RDGeom::PointPtrVect &pos, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, double *dihedral=NULL, double *cosPhi=NULL, RDGeom::Point3D r[4]=NULL, RDGeom::Point3D t[2]=NULL, double d[2]=NULL)
 
void RDKIT_FORCEFIELD_EXPORT RDKit::ForceFieldsHelper::computeDihedral (const double *pos, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, double *dihedral=NULL, double *cosPhi=NULL, RDGeom::Point3D r[4]=NULL, RDGeom::Point3D t[2]=NULL, double d[2]=NULL)
 
void RDKIT_FORCEFIELD_EXPORT RDKit::ForceFieldsHelper::computeDihedral (const RDGeom::Point3D *p1, const RDGeom::Point3D *p2, const RDGeom::Point3D *p3, const RDGeom::Point3D *p4, double *dihedral=NULL, double *cosPhi=NULL, RDGeom::Point3D r[4]=NULL, RDGeom::Point3D t[2]=NULL, double d[2]=NULL)