#include <RDGeneral/export.h>
#include <vector>
#include <boost/smart_ptr.hpp>
#include <boost/foreach.hpp>
#include <Geometry/point.h>
#include <GraphMol/Trajectory/Snapshot.h>
Go to the source code of this file.
|
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) |
|