1 // 2 // Copyright (C) 2004-2006 Rational Discovery LLC 3 // 4 // @@ All Rights Reserved @@ 5 // This file is part of the RDKit. 6 // The contents are covered by the terms of the BSD license 7 // which is included in the file license.txt, found at the root 8 // of the RDKit source tree. 9 // 10 #include <RDGeneral/export.h> 11 #ifndef __RD_DISTVIOLATIONCONTRIB_H__ 12 #define __RD_DISTVIOLATIONCONTRIB_H__ 13 14 #include <ForceField/Contrib.h> 15 16 namespace DistGeom { 17 //! A term to capture the violation of the upper and lower bounds by 18 //! distance between two points 19 class RDKIT_DISTGEOMETRY_EXPORT DistViolationContrib 20 : public ForceFields::ForceFieldContrib { 21 public: DistViolationContrib()22 DistViolationContrib() 23 {}; 24 25 //! Constructor 26 /*! 27 \param owner pointer to the owning ForceField 28 \param idx1 index of end1 in the ForceField's positions 29 \param idx2 index of end2 in the ForceField's positions 30 \param ub Upper bound on the distance 31 \param lb Lower bound on the distance 32 \param weight optional weight for this contribution 33 */ 34 DistViolationContrib(ForceFields::ForceField *owner, unsigned int idx1, 35 unsigned int idx2, double ub, double lb, 36 double weight = 1.0); 37 38 double getEnergy(double *pos) const; 39 40 void getGrad(double *pos, double *grad) const; copy()41 virtual DistViolationContrib *copy() const { 42 return new DistViolationContrib(*this); 43 }; 44 45 private: 46 unsigned int d_end1Idx{0}, d_end2Idx{0}; //!< indices of end points 47 double d_ub{1000.0}; //!< upper bound on the distance between d_end1Idx,d_end2Idx 48 double d_lb{0.0}; //!< lower bound on the distance between d_end1Idx,d_end2Idx 49 double d_weight{1.0}; //!< used to adjust relative contribution weights 50 }; 51 } // namespace DistGeom 52 53 #endif 54