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38 * Declares function for compute transformation coordinate values and forces
40 * \author Oliver Fleetwood <oliver.fleetwood@gmail.com>
41 * \author Paul Bauer <paul.bauer.q@gmail.com>
42 * \author Joe Jordan <ejjordan@kth.se>
43 * \author Berk Hess <hess@kth.se>
46 #ifndef GMX_PULL_TRANSFORMATIONCOORDINATE_H
47 #define GMX_PULL_TRANSFORMATIONCOORDINATE_H
50 struct pull_coord_work_t;
57 /*! \brief Calculates pull->coord[coord_ind].spatialData.value for a transformation pull coordinate
59 * This requires the values of the pull coordinates of lower indices to be set
60 * \param[in] coord The (transformation) coordinate to compute the value for
61 * \param[in] variableCoords Pull coordinates used as variables, entries 0 to coord->coordIndex
63 * \returns Transformation value for pull coordinate.
65 double getTransformationPullCoordinateValue(pull_coord_work_t* coord,
66 ArrayRef<const pull_coord_work_t> variableCoords);
68 /*! \brief Applies a force of a transformation pull coordinate and distributes it to pull coordinates of lower rank
70 * \param[in,out] pcrd The transformation pull coordinate to act on
71 * \param[in,out] variableCoords List of variable coords up to the coord index of \p pcrd
72 * \param[in] transformationCoordForce The force working on coord \p pcrd
74 void applyTransformationPullCoordForce(pull_coord_work_t* pcrd,
75 gmx::ArrayRef<pull_coord_work_t> variableCoords,
76 double transformationCoordForce);
80 #endif // GMX_PULL_TRANSFORMATIONCOORDINATE_H