ForceField.h File Reference

#include <RDGeneral/export.h>
#include <vector>
#include <boost/smart_ptr.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
namespace	RDKit
	Std stuff.
namespace	RDKit::ForceFieldsHelper
namespace	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=nullptr, double *cosPhi=nullptr, RDGeom::Point3D r[4]=nullptr, RDGeom::Point3D t[2]=nullptr, double d[2]=nullptr)
void RDKIT_FORCEFIELD_EXPORT	RDKit::ForceFieldsHelper::computeDihedral (const double *pos, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, double *dihedral=nullptr, double *cosPhi=nullptr, RDGeom::Point3D r[4]=nullptr, RDGeom::Point3D t[2]=nullptr, double d[2]=nullptr)
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=nullptr, double *cosPhi=nullptr, RDGeom::Point3D r[4]=nullptr, RDGeom::Point3D t[2]=nullptr, double d[2]=nullptr)