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_MMFFDISTANCECONSTRAINT_H__ 14 #define __RD_MMFFDISTANCECONSTRAINT_H__ 15 #include <iostream> 16 #include <ForceField/Contrib.h> 17 18 namespace ForceFields { 19 namespace MMFF { 20 21 //! A distance range constraint modelled after a BondStretchContrib 22 class RDKIT_FORCEFIELD_EXPORT DistanceConstraintContrib 23 : public ForceFieldContrib { 24 public: DistanceConstraintContrib()25 DistanceConstraintContrib() {}; 26 //! Constructor 27 /*! 28 \param owner pointer to the owning ForceField 29 \param idx1 index of end1 in the ForceField's positions 30 \param idx2 index of end2 in the ForceField's positions 31 \param minLen minimum distance 32 \param maxLen maximum distance 33 \param forceConst force Constant 34 35 */ 36 DistanceConstraintContrib(ForceField *owner, unsigned int idx1, 37 unsigned int idx2, double minLen, double maxLen, 38 double forceConst); 39 DistanceConstraintContrib(ForceField *owner, unsigned int idx1, 40 unsigned int idx2, bool relative, double minLen, 41 double maxLen, double forceConst); 42 ~DistanceConstraintContrib()43 ~DistanceConstraintContrib() { 44 // std::cerr << " ==== Destroy constraint " << d_end1Idx << " " << d_end2Idx 45 // << std::endl; 46 } 47 double getEnergy(double *pos) const; 48 49 void getGrad(double *pos, double *grad) const; copy()50 virtual DistanceConstraintContrib *copy() const { 51 return new DistanceConstraintContrib(*this); 52 }; 53 54 private: 55 int d_end1Idx{-1}, d_end2Idx{-1}; //!< indices of end points 56 double d_minLen, d_maxLen; //!< rest length of the bond 57 double d_forceConstant; //!< force constant of the bond 58 }; 59 } // namespace MMFF 60 } // namespace ForceFields 61 #endif 62