2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 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.
37 #include "pullcoordexpressionparser.h"
41 #include "gromacs/utility/arrayref.h"
42 #include "gromacs/utility/exceptions.h"
43 #include "gromacs/utility/gmxassert.h"
44 #include "gromacs/utility/stringutil.h"
46 #include "pull_internal.h"
51 PullCoordExpressionParser::PullCoordExpressionParser(const std::string& expression, const int numVariables) :
52 expression_(expression)
55 if (!expression.empty())
57 // Initialize the parser
58 parser_ = std::make_unique<mu::Parser>();
59 parser_->SetExpr(expression_);
60 variableValues_.resize(numVariables);
61 for (int n = 0; n < numVariables; n++)
63 variableValues_[n] = 0;
64 std::string name = "x" + std::to_string(n + 1);
65 parser_->DefineVar(name, &variableValues_[n]);
69 GMX_UNUSED_VALUE(numVariables);
70 GMX_RELEASE_ASSERT(expression.empty(),
71 "Can not use transformation pull coordinate without muparser");
75 double PullCoordExpressionParser::evaluate(ArrayRef<const double> variables)
78 GMX_ASSERT(variables.size() == variableValues_.size(),
79 "The size of variables should match the size passed at the first call of this "
81 // Todo: consider if we can use variableValues_ directly without the extra variables buffer
82 std::copy(variables.begin(), variables.end(), variableValues_.begin());
84 return parser_->Eval();
86 GMX_UNUSED_VALUE(variables);
88 GMX_RELEASE_ASSERT(false, "evaluate() should not be called without muparser");