2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2017,2018,2019,2020,2021, 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.
35 #ifndef GMX_AWH_TEST_SETUP_H
36 #define GMX_AWH_TEST_SETUP_H
43 #include "gromacs/applied_forces/awh/bias.h"
44 #include "gromacs/mdtypes/awh_params.h"
56 * Prepare a memory buffer with serialized AwhDimParams.
58 std::vector<char> awhDimParamSerialized(
59 AwhCoordinateProviderType inputCoordinateProvider = AwhCoordinateProviderType::Pull,
60 int inputCoordIndex = 0,
61 double inputOrigin = 0.5,
62 double inputEnd = 1.5,
63 double inputPeriod = 0,
64 // Correction for removal of GaussianGeometryFactor/2 in histogram size
65 double inputDiffusion = 0.1 / (0.144129616073222 * 2));
68 * Struct that gathers all input for setting up and using a Bias
70 struct AwhTestParameters
72 explicit AwhTestParameters(ISerializer* serializer);
74 AwhTestParameters(AwhTestParameters&& o) noexcept :
76 awhParams(std::move(o.awhParams)),
77 dimParams(std::move(o.dimParams))
83 //! AWH parameters, this is the struct to actually use.
85 //! Dimension parameters for setting up Bias.
86 std::vector<DimParams> dimParams;
90 * Helper function to set up the C-style AWH parameters for the test.
92 * Builds the test input data from serialized data.
94 AwhTestParameters getAwhTestParameters(AwhHistogramGrowthType eawhgrowth,
95 AwhPotentialType eawhpotential,
96 ArrayRef<const std::vector<char>> dimensionParameterBuffers,
100 double inputErrorScaling,
101 int numFepLambdaStates);