2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2018, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 #ifndef GROMACS_RESTRAINTMDMODULE_H
37 #define GROMACS_RESTRAINTMDMODULE_H
39 /*! \libinternal \file
40 * \brief Library interface for RestraintMDModule
42 * \author M. Eric Irrgang <ericirrgang@gmail.com>
45 * \ingroup module_restraint
48 #include "gromacs/mdtypes/imdmodule.h"
49 #include "gromacs/restraint/restraintpotential.h"
54 // Forward declaration to allow opaque pointer to library internal class.
55 class RestraintMDModuleImpl
;
57 /*! \libinternal \ingroup module_restraint
58 * \brief MDModule wrapper for Restraint implementations.
60 * Shares ownership of an object implementing the IRestraintPotential interface.
61 * Provides the IMDModule interfaces.
63 class RestraintMDModule final
: public gmx::IMDModule
66 RestraintMDModule() = delete;
69 * \brief Constructor used by static create() method.
71 explicit RestraintMDModule(std::unique_ptr
<RestraintMDModuleImpl
> restraint
);
73 ~RestraintMDModule() override
;
76 * \brief Wrap a restraint potential as an MDModule
78 * \param restraint shared ownership of an object for calculating restraint forces.
79 * \return new wrapper object sharing ownership of restraint.
81 * Consumers of the interfaces provided by an IMDModule do not extend the lifetime
82 * of the interface objects returned by mdpOptionProvider(), outputProvider(), or
83 * registered via initForceProviders(). Calling code must keep this object alive
84 * as long as those interfaces are needed (probably the duration of an MD run).
86 * \param restraint handle to object to wrap
87 * \param sites list of sites for the framework to pass to the restraint
89 static std::unique_ptr
<RestraintMDModule
>
90 create(std::shared_ptr
<gmx::IRestraintPotential
> restraint
, const std::vector
<int> &sites
);
93 * \brief Implement IMDModule interface
99 IMdpOptionProvider
*mdpOptionProvider() override
;
102 * \brief Implement IMDModule interface
108 IMDOutputProvider
*outputProvider() override
;
111 * \brief Implement IMDModule interface.
113 * See gmx::IMDModule::initForceProviders()
114 * \param forceProviders manager in the force record.
116 void initForceProviders(ForceProviders
*forceProviders
) override
;
120 * \brief Private implementation opaque pointer.
122 std::unique_ptr
<RestraintMDModuleImpl
> impl_
;
125 } // end namespace gmx
127 #endif //GROMACS_RESTRAINTMDMODULE_H