Add support for transformation pull coordinates

[alexxy/gromacs.git] / src / gromacs / pulling / transformationcoordinate.h

diff --git a/src/gromacs/pulling/transformationcoordinate.h b/src/gromacs/pulling/transformationcoordinate.h
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+++ b/src/gromacs/pulling/transformationcoordinate.h
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+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2021, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+ * Lesser General Public License for more details.
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+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
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+ */
+/*! \internal \file
+ *
+ * \brief
+ * Declares function for compute transformation coordinate values and forces
+ *
+ * \author Oliver Fleetwood <oliver.fleetwood@gmail.com>
+ * \author Paul Bauer <paul.bauer.q@gmail.com>
+ * \author Joe Jordan <ejjordan@kth.se>
+ * \author Berk Hess <hess@kth.se>
+ *
+ */
+#ifndef GMX_PULL_TRANSFORMATIONCOORDINATE_H
+#define GMX_PULL_TRANSFORMATIONCOORDINATE_H
+
+struct pull_t;
+struct pull_coord_work_t;
+
+namespace gmx
+{
+template<typename>
+class ArrayRef;
+
+/*! \brief Calculates pull->coord[coord_ind].spatialData.value for a transformation pull coordinate
+ *
+ * This requires the values of the pull coordinates of lower indices to be set
+ * \param[in] coord  The (transformation) coordinate to compute the value for
+ * \param[in] variableCoords  Pull coordinates used as variables, entries 0 to coord->coordIndex
+ * will be used \returns Transformation value for pull coordinate.
+ */
+double getTransformationPullCoordinateValue(pull_coord_work_t*                coord,
+                                            ArrayRef<const pull_coord_work_t> variableCoords);
+
+/*! \brief Applies a force of a transformation pull coordinate and distributes it to pull coordinates of lower rank
+ *
+ * \param[in,out] pcrd            The transformation pull coordinate to act on
+ * \param[in,out] variableCoords  List of variable coords up to the coord index of \p pcrd
+ * \param[in] transformationCoordForce  The force working on coord \p pcrd
+ */
+void applyTransformationPullCoordForce(pull_coord_work_t*               pcrd,
+                                       gmx::ArrayRef<pull_coord_work_t> variableCoords,
+                                       double                           transformationCoordForce);
+
+} // namespace gmx
+
+#endif // GMX_PULL_TRANSFORMATIONCOORDINATE_H