/*
+ * 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
+ * modify it under the terms of the GNU Lesser General Public License
+ * 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.
+ * GROMACS is distributed in the hope that it will be useful,
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+ * Lesser General Public License for more details.
*
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- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
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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
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
/* This file is completely threadsafe - keep it that way! */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-#include "typedefs.h"
-#include "bondf.h"
-#include "disre.h"
-#include "orires.h"
-#include "genborn.h"
+#include "gmxpre.h"
+#include "gromacs/bonded/bonded.h"
+#include "gromacs/legacyheaders/disre.h"
+#include "gromacs/legacyheaders/genborn.h"
+#include "gromacs/legacyheaders/orires.h"
+#include "gromacs/legacyheaders/typedefs.h"
#define def_bonded(str, lstr, nra, nrpa, nrpb, ind, func) \
{str, lstr, (nra), (nrpa), (nrpb), IF_BOND, (ind), (func)}
#define def_nofc(str, lstr) \
{str, lstr, 0, 0, 0, IF_NULL, -1, unimplemented}
-/* this MUST correspond to the enum in include/types/idef.h */
+/* this MUST correspond to the enum in src/gromacs/topology/idef.h */
const t_interaction_function interaction_function[F_NRE] =
{
def_bond ("BONDS", "Bond", 2, 2, 2, eNR_BONDS, bonds ),
def_bonded ("RESTRAINTPOT", "Restraint Pot.", 2, 4, 4, eNR_RESTRBONDS, restraint_bonds ),
def_angle ("ANGLES", "Angle", 3, 2, 2, eNR_ANGLES, angles ),
def_angle ("G96ANGLES", "G96Angle", 3, 2, 2, eNR_ANGLES, g96angles ),
+ def_angle ("RESTRANGLES", "Restricted Angles", 3, 2, 2, eNR_ANGLES, restrangles),
def_angle ("LINEAR_ANGLES", "Lin. Angle", 3, 2, 2, eNR_LINEAR_ANGLES, linear_angles ),
def_bonded ("CROSS_BOND_BOND", "Bond-Cross", 3, 3, 0, 0, cross_bond_bond ),
def_bonded ("CROSS_BOND_ANGLE", "BA-Cross", 3, 4, 0, 0, cross_bond_angle ),
def_bondedt ("TABANGLES", "Tab. Angles", 3, 2, 2, eNR_TABANGLES, tab_angles ),
def_bonded ("PDIHS", "Proper Dih.", 4, 3, 3, eNR_PROPER, pdihs ),
def_bonded ("RBDIHS", "Ryckaert-Bell.", 4, 6, 6, eNR_RB, rbdihs ),
+ def_bonded ("RESTRDIHS", "Restricted Dih.", 4, 2, 2, eNR_PROPER, restrdihs),
+ def_bonded ("CBTDIHS", "CBT Dih.", 4, 6, 6, eNR_RB, cbtdihs ),
def_bonded ("FOURDIHS", "Fourier Dih.", 4, 4, 4, eNR_FOURDIH, rbdihs ),
def_bonded ("IDIHS", "Improper Dih.", 4, 2, 2, eNR_IMPROPER, idihs ),
def_bonded ("PIDIHS", "Improper Dih.", 4, 3, 3, eNR_IMPROPER, pdihs ),
def_nofc ("COUL_LR", "Coulomb (LR)" ),
def_nofc ("RF_EXCL", "RF excl." ),
def_nofc ("COUL_RECIP", "Coul. recip." ),
+ def_nofc ("LJ_RECIP", "LJ recip." ),
def_nofc ("DPD", "DPD" ),
def_bondnb ("POLARIZATION", "Polarization", 2, 1, 0, 0, polarize ),
def_bonded ("WATERPOL", "Water Pol.", 5, 6, 0, eNR_WPOL, water_pol ),
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff