/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
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+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
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*
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*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GROningen Mixture of Alchemy and Childrens' Stories
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*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
-#include "typedefs.h"
-#include "names.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/names.h"
/* note: these arrays should correspond to enums in include/types/enums.h */
const char *ei_names[eiNR+1] =
{
- "md", "steep", "cg", "bd", "sd", "nm", "l-bfgs", "tpi", "tpic", "sd1", "md-vv", "md-vv-avek", NULL
+ "md", "steep", "cg", "bd", "sd2", "nm", "l-bfgs", "tpi", "tpic", "sd", "md-vv", "md-vv-avek", NULL
};
const char *bool_names[BOOL_NR+1] =
};
const char *ecutscheme_names[ecutsNR+1] = {
- "Group", "Verlet", NULL
+ "Verlet", "Group", NULL
};
const char *eel_names[eelNR+1] = {
"3d", "3dc", NULL
};
+const char *eljpme_names[eljpmeNR+1] = {
+ "Geometric", "Lorentz-Berthelot", NULL
+};
+
const char *evdw_names[evdwNR+1] = {
- "Cut-off", "Switch", "Shift", "User", "Encad-shift", NULL
+ "Cut-off", "Switch", "Shift", "User", "Encad-shift",
+ "PME", NULL
};
const char *econstr_names[econtNR+1] = {
};
const char *eintmod_names[eintmodNR+1] = {
- "Potential-shift-Verlet", "Potential-shift", "None", "Potential-switch", "Exact-cutoff", NULL
+ "Potential-shift-Verlet", "Potential-shift", "None", "Potential-switch", "Exact-cutoff", "Force-switch", NULL
};
const char *egrp_nm[egNR+1] = {
const char *gtypes[egcNR+1] = {
"T-Coupling", "Energy Mon.", "Acceleration", "Freeze",
- "User1", "User2", "VCM", "XTC", "Or. Res. Fit", "QMMM", NULL
+ "User1", "User2", "VCM", "Compressed X", "Or. Res. Fit", "QMMM", NULL
};
const char *esimtemp_names[esimtempNR+1] = {
"fep-lambda", "mass-lambda", "coul-lambda", "vdw-lambda", "bonded-lambda", "restraint-lambda", "temperature-lambda", NULL
};
+const char *edHdLPrintEnergy_names[edHdLPrintEnergyNR+1] = {
+ "no", "total", "potential", "yes", NULL
+};
+
const char *elamstats_names[elamstatsNR+1] = {
"no", "metropolis-transition", "barker-transition", "minvar", "wang-landau", "weighted-wang-landau", NULL
};
};
const char *epullg_names[epullgNR+1] = {
- "distance", "direction", "cylinder", "position", "direction-periodic", NULL
+ "distance", "direction", "cylinder", "direction-periodic", NULL
};
const char *erotg_names[erotgNR+1] = {
"rmsd", "norm", "potential", NULL
};
+const char *eSwapTypes_names[eSwapTypesNR+1] = {
+ "no", "X", "Y", "Z", NULL
+};
+
const char *eQMmethod_names[eQMmethodNR+1] = {
"AM1", "PM3", "RHF",
"UHF", "DFT", "B3LYP", "MP2", "CASSCF", "B3LYPLAN",
const char *gmx_nbkernel_vdw_names[GMX_NBKERNEL_VDW_NR+1] =
{
- "None", "Lennard-Jones", "Buckingham", "Cubic-Spline-Table", NULL
+ "None", "Lennard-Jones", "Buckingham", "Cubic-Spline-Table", "LJEwald", NULL
};
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff