*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013, by the GROMACS development team, led by
+ * 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.
* 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/typedefs.h"
+#include "gromacs/legacyheaders/disre.h"
+#include "gromacs/legacyheaders/orires.h"
+#include "gromacs/legacyheaders/genborn.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 ),