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RDKit
Open-source cheminformatics and machine learning.
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13 #ifndef __RD_MMFFOopBend_H__
14 #define __RD_MMFFOopBend_H__
39 unsigned int idx3,
unsigned int idx4,
42 void getGrad(
double *pos,
double *grad)
const;
46 int d_at1Idx, d_at2Idx, d_at3Idx, d_at4Idx;
RDKIT_FORCEFIELD_EXPORT double calcOopChi(const RDGeom::Point3D &iPoint, const RDGeom::Point3D &jPoint, const RDGeom::Point3D &kPoint, const RDGeom::Point3D &lPoint)
calculates and returns the Wilson angle (in degrees)
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
double getEnergy(double *pos) const
returns our contribution to the energy of a position
class to store MMFF parameters for out-of-plane bending
A class to store forcefields and handle minimization.
RDKIT_FORCEFIELD_EXPORT double calcOopBendEnergy(const double chi, const double koop)
calculates and returns the out-of-plane MMFF energy
RDKIT_FORCEFIELD_EXPORT double calcOopBendForceConstant(const MMFFOop *mmffOopParams)
returns the out-of-plane force constant koop
abstract base class for contributions to ForceFields
#define RDKIT_FORCEFIELD_EXPORT
virtual OopBendContrib * copy() const
return a copy
OopBendContrib(ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const MMFFOop *mmffOopParams)
Constructor.
the out-of-plane term for MMFF