2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2008, The GROMACS development team.
6 * Copyright (c) 2011,2014, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
38 #include "gromacs/utility/cstringutil.h"
41 double convert2gmx(double x, int unit)
54 return x*ONE_4PI_EPS0/BOHR2NM;
56 return x*ONE_4PI_EPS0/BOHR2NM;
58 return x*A2NM*A2NM*A2NM;
66 return x*A2NM*DEBYE2ENM;
68 fprintf(stderr, "Unknown unit %d, not converting.\n", unit);
73 double gmx2convert(double x, int unit)
86 return x/(ONE_4PI_EPS0/BOHR2NM);
88 return x/(ONE_4PI_EPS0/BOHR2NM);
90 return x/(A2NM*A2NM*A2NM);
98 return x/(A2NM*DEBYE2ENM);
100 fprintf(stderr, "Unknown unit %d, not converting.\n", unit);
105 /* This has to have the same order as the enums. */
106 static const char *eg2c_names[eg2cNR] = {
107 "Angstrom", "Nm", "Bohr", "Kcal_Mole",
108 "Hartree", "Hartree_e", "Angstrom3", "Coulomb",
109 "Debye", "Electron", "Buckingham"
112 int string2unit(char *string)
116 for (i = 0; (i < eg2cNR); i++)
118 if (gmx_strcasecmp(string, eg2c_names[i]) == 0)
126 const char *unit2string(int unit)
128 if ((unit >= 0) && (unit < eg2cNR))
130 return eg2c_names[unit];