PlanarityContribs.h

Go to the documentation of this file.

//
//  Copyright (C) 2026 Niels Maeder and other RDKit contributors
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
 
#include <RDGeneral/export.h>
#ifndef RD_CRYSTALFF_OOP_H
#define RD_CRYSTALFF_OOP_H
#include <ForceField/Contrib.h>
#include <ForceField/ForceField.h>
#include <vector>
#include <cstddef>
 
namespace ForceFields {
namespace CrystalFF {
 
struct RDKIT_FORCEFIELDHELPERS_EXPORT PlanarityContribsParams {
  std::size_t idx1{0};
  std::size_t idx2{0};
  std::size_t idx3{0};
  std::size_t idx4{0};
  double forceConstant{1.0};
  PlanarityContribsParams(std::size_t idx1, std::size_t idx2, std::size_t idx3,
                          std::size_t idx4, double forceConstant = 1.0)
      : idx1(idx1),
        idx2(idx2),
        idx3(idx3),
        idx4(idx4),
        forceConstant(forceConstant){};
};
//! A term to capture all Inversion Contributionss.
class RDKIT_FORCEFIELDHELPERS_EXPORT PlanarityContribs
    : public ForceFieldContrib {
 public:
  PlanarityContribs() = default;
  //! Constructor
  /*!
    \param owner  pointer to the owning ForceField
  */
  PlanarityContribs(ForceField *owner);
 
  ~PlanarityContribs() override = default;
  //! Add contribution to this contrib.
  /*!
    \param idx1
    \param idx2
    \param idx3
    \param idx4
    \param forceConst
 
  */
  void addContrib(std::size_t idx1, std::size_t idx2, std::size_t idx3,
                  std::size_t idx4, double forceConstant = 1.0);
  //! return the contribution of this contrib to the energy of a given state
  /*!
    \param pos  positions of the atoms in the current state
  */
  double getEnergy(double *pos) const override;
  //! calculate the contribution of this contrib to the gradient at a given
  /// state
  /*!
    \param pos  positions of the atoms in the current state
    \param grad gradients to be adapted
  */
  void getGrad(double *pos, double *grad) const override;
 
  //! Copy constructor
  PlanarityContribs *copy() const override {
    return new PlanarityContribs(*this);
  }
 
  //! Return true if there are no contributions in this contrib
  bool empty() const { return d_contribs.empty(); }
 
  //! Get number of contributions in this contrib
  unsigned int size() const { return d_contribs.size(); }
 
 private:
  std::vector<PlanarityContribsParams> d_contribs;
};
 
}  // namespace CrystalFF
}  // namespace ForceFields
 
#endif