11 #ifndef __RD_ANGLEBEND_H__ 12 #define __RD_ANGLEBEND_H__ 47 unsigned int idx3,
double bondOrder12,
double bondOrder23,
50 double getEnergy(
double *pos)
const;
51 void getGrad(
double *pos,
double *grad)
const;
58 int d_at1Idx, d_at2Idx, d_at3Idx;
60 double d_forceConstant, d_C0, d_C1, d_C2;
62 double getEnergyTerm(
double cosTheta,
double sinThetaSq)
const;
63 double getThetaDeriv(
double cosTheta,
double sinTheta)
const;
84 double &dE_dTheta,
double &cosTheta,
double &sinTheta);
class to store atomic parameters for the Universal Force Field
abstract base class for contributions to ForceFields
RDKIT_FORCEFIELD_EXPORT void calcAngleBendGrad(RDGeom::Point3D *r, double *dist, double **g, double &dE_dTheta, double &cosTheta, double &sinTheta)
RDKIT_FORCEFIELD_EXPORT double calcAngleForceConstant(double theta0, double bondOrder12, double bondOrder23, const AtomicParams *at1Params, const AtomicParams *at2Params, const AtomicParams *at3Params)
Calculate the force constant for an angle bend.
The angle-bend term for the Universal Force Field.
#define RDKIT_FORCEFIELD_EXPORT
virtual AngleBendContrib * copy() const
return a copy
A class to store forcefields and handle minimization.