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_UFFTORSIONCONSTRAINT_H__
14 #define __RD_UFFTORSIONCONSTRAINT_H__
15 #include <iostream>
16 #include <ForceField/Contrib.h>
17 
18 namespace ForceFields {
19 namespace UFF {
20 
21 //! A dihedral angle range constraint modelled after a TorsionContrib
22 class RDKIT_FORCEFIELD_EXPORT TorsionConstraintContrib
23     : public ForceFieldContrib {
24  public:
TorsionConstraintContrib()25   TorsionConstraintContrib(){};
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 idx4           index of atom4 in the ForceField's positions
33   \param minDihedralDeg minimum dihedral angle
34   \param maxDihedralDeg maximum dihedral angle
35   \param forceConst     force Constant
36 
37   */
38   TorsionConstraintContrib(ForceField *owner, unsigned int idx1,
39                            unsigned int idx2, unsigned int idx3,
40                            unsigned int idx4, double minDihedralDeg,
41                            double maxDihedralDeg, double forceConst);
42   TorsionConstraintContrib(ForceField *owner, unsigned int idx1,
43                            unsigned int idx2, unsigned int idx3,
44                            unsigned int idx4, bool relative,
45                            double minDihedralDeg, double maxDihedralDeg,
46                            double forceConst);
47 
~TorsionConstraintContrib()48   ~TorsionConstraintContrib() {}
49   double getEnergy(double *pos) const;
50 
51   void getGrad(double *pos, double *grad) const;
copy()52   virtual TorsionConstraintContrib *copy() const {
53     return new TorsionConstraintContrib(*this);
54   };
55 
56  private:
57   void setParameters(ForceField *owner, unsigned int idx1, unsigned int idx2,
58                      unsigned int idx3, unsigned int idx4,
59                      double minDihedralDeg, double maxDihedralDeg,
60                      double forceConst);
61   double computeDihedralTerm(double dihedral) const;
62   int d_at1Idx{-1}, d_at2Idx{-1}, d_at3Idx{-1},
63       d_at4Idx{-1};  //!< indices of atoms forming the dihedral angle
64   double d_minDihedralDeg,
65       d_maxDihedralDeg;    //!< rest amplitudes of the dihedral angle
66   double d_forceConstant;  //!< force constant of the angle constraint
67 };
68 }  // namespace UFF
69 }  // namespace ForceFields
70 #endif
71