1 // 2 // Copyright (C) 2013 Paolo Tosco 3 // 4 // Copyright (C) 2004-2006 Rational Discovery LLC 5 // 6 // @@ All Rights Reserved @@ 7 // This file is part of the RDKit. 8 // The contents are covered by the terms of the BSD license 9 // which is included in the file license.txt, found at the root 10 // of the RDKit source tree. 11 // 12 #include <RDGeneral/export.h> 13 #ifndef __RD_MMFFANGLECONSTRAINT_H__ 14 #define __RD_MMFFANGLECONSTRAINT_H__ 15 #include <iostream> 16 #include <ForceField/Contrib.h> 17 18 namespace ForceFields { 19 namespace MMFF { 20 21 //! An angle range constraint modelled after a AngleBendContrib 22 class RDKIT_FORCEFIELD_EXPORT AngleConstraintContrib 23 : public ForceFieldContrib { 24 public: AngleConstraintContrib()25 AngleConstraintContrib(){}; 26 //! Constructor 27 /*! 28 \param owner pointer to the owning ForceField 29 \param idx1 index of atom1 in the ForceField's positions 30 \param idx2 index of atom2 in the ForceField's positions 31 \param idx3 index of atom3 in the ForceField's positions 32 \param minAngle minimum angle 33 \param maxAngle maximum angle 34 \param forceConst force Constant 35 36 */ 37 AngleConstraintContrib(ForceField *owner, unsigned int idx1, 38 unsigned int idx2, unsigned int idx3, 39 double minAngleDeg, double maxAngleDeg, 40 double forceConst); 41 AngleConstraintContrib(ForceField *owner, unsigned int idx1, 42 unsigned int idx2, unsigned int idx3, bool relative, 43 double minAngleDeg, double maxAngleDeg, 44 double forceConst); 45 ~AngleConstraintContrib()46 ~AngleConstraintContrib() {} 47 double getEnergy(double *pos) const; 48 49 void getGrad(double *pos, double *grad) const; 50 copy()51 virtual AngleConstraintContrib *copy() const { 52 return new AngleConstraintContrib(*this); 53 }; 54 55 private: 56 double computeAngleTerm(double angle) const; 57 int d_at1Idx{-1}, d_at2Idx{-1}, 58 d_at3Idx{-1}; //!< indices of atoms forming the angle 59 double d_minAngleDeg, d_maxAngleDeg; //!< rest amplitudes of the angle 60 double d_forceConstant; //!< force constant of the angle constraint 61 }; 62 } // namespace MMFF 63 } // namespace ForceFields 64 #endif 65