ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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config.hpp
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/*
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* Copyright (C) 2010-2022 The ESPResSo project
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* Copyright (C) 2002,2003,2004,2005,2006,2007,2008,2009,2010
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* Max-Planck-Institute for Polymer Research, Theory Group
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*
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* This file is part of ESPResSo.
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*
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* ESPResSo is free software: you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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*
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* ESPResSo is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with this program. If not, see <http://www.gnu.org/licenses/>.
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*/
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#ifndef ESPRESSO_CONFIG_HPP
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#define ESPRESSO_CONFIG_HPP
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/** \file
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*
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* This file contains the defaults for ESPResSo. To modify them, add
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* an appropriate line in myconfig.hpp. To find a list of features that
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* can be compiled into ESPResSo, refer to myconfig-sample.hpp or to
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* the documentation of the features.
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*/
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/* Prevent C++ bindings in MPI (there is a DataType called LB in there) */
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#ifndef OMPI_SKIP_MPICXX
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#define OMPI_SKIP_MPICXX
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#endif
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#ifndef MPICH_SKIP_MPICXX
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#define MPICH_SKIP_MPICXX
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#endif
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#include "config/config-features.hpp"
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/** P3M: Default for offset of first mesh point from the origin (left
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* down corner of the simulation box).
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*/
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#ifndef P3M_MESHOFF
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#define P3M_MESHOFF 0.5
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#endif
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/** P3M: Number of Brillouin zones taken into account
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* in the calculation of the optimal influence function (aliasing sums).
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*/
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#ifndef P3M_BRILLOUIN
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#define P3M_BRILLOUIN 0
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#endif
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/** Whether to use the approximation of Abramowitz/Stegun @cite abramowitz65a
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* @ref Utils::AS_erfc_part() for \f$\exp(d^2) \mathrm{erfc}(d)\f$,
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* or the C function <tt>std::erfc()</tt> in P3M and Ewald summation.
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*/
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#ifndef USE_ERFC_APPROXIMATION
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#define USE_ERFC_APPROXIMATION 1
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#endif
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/** Precision for capture of round off errors. */
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#ifndef ROUND_ERROR_PREC
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#define ROUND_ERROR_PREC 1.0e-14
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#endif
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/** Tiny angle cutoff for sinus calculations. */
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#ifndef TINY_SIN_VALUE
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#define TINY_SIN_VALUE 1e-10
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#endif
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/** Tiny angle cutoff for cosine calculations. */
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#ifndef TINY_COS_VALUE
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#define TINY_COS_VALUE 0.9999999999
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#endif
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/** Tiny length cutoff. */
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#ifndef TINY_LENGTH_VALUE
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#define TINY_LENGTH_VALUE 0.0001
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#endif
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/** Tiny oif elasticity cutoff. */
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#ifndef TINY_OIF_ELASTICITY_COEFFICIENT
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#define TINY_OIF_ELASTICITY_COEFFICIENT 1e-10
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#endif
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/** Maximal number of iterations in the RATTLE algorithm before it bails out. */
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#ifndef SHAKE_MAX_ITERATIONS
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#define SHAKE_MAX_ITERATIONS 1000
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#endif
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/** Maximal number of objects in the object-in-fluid framework. */
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#ifndef MAX_OBJECTS_IN_FLUID
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#define MAX_OBJECTS_IN_FLUID 10000
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#endif
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#endif
src
config
include
config
config.hpp
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