/*
+ * 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.
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- * This program is free software; you can redistribute it and/or
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+ * 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.
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+ * 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
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*
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*/
-#ifndef _toppush_h
-#define _toppush_h
+#ifndef GMX_GMXPREPROCESS_TOPPUSH_H
+#define GMX_GMXPREPROCESS_TOPPUSH_H
-#include "typedefs.h"
-#include "toputil.h"
-#include "gpp_atomtype.h"
-#include "gpp_bond_atomtype.h"
-#include "warninp.h"
+#include "gromacs/gmxpreprocess/gpp_atomtype.h"
+#include "gromacs/gmxpreprocess/gpp_bond_atomtype.h"
+#include "gromacs/gmxpreprocess/toputil.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/warninp.h"
+
+#ifdef __cplusplus
+extern "C" {
+#endif
typedef struct {
int nr; /* The number of entries in the list */
/* i is nra[i] */
} t_block2;
-extern void generate_nbparams(int comb, int funct, t_params plist[],
- gpp_atomtype_t atype,
- warninp_t wi);
+void generate_nbparams(int comb, int funct, t_params plist[],
+ gpp_atomtype_t atype,
+ warninp_t wi);
-extern void push_at (t_symtab *symtab, gpp_atomtype_t at,
- t_bond_atomtype bat, char *line, int nb_funct,
- t_nbparam ***nbparam, t_nbparam ***pair,
- warninp_t wi);
+void push_at (struct t_symtab *symtab, gpp_atomtype_t at,
+ t_bond_atomtype bat, char *line, int nb_funct,
+ t_nbparam ***nbparam, t_nbparam ***pair,
+ warninp_t wi);
-extern void push_bt(directive d, t_params bt[], int nral,
- gpp_atomtype_t at, t_bond_atomtype bat, char *line,
- warninp_t wi);
+void push_bt(directive d, t_params bt[], int nral,
+ gpp_atomtype_t at, t_bond_atomtype bat, char *line,
+ warninp_t wi);
-extern void push_dihedraltype(directive d, t_params bt[],
- t_bond_atomtype bat, char *line,
- warninp_t wi);
+void push_dihedraltype(directive d, t_params bt[],
+ t_bond_atomtype bat, char *line,
+ warninp_t wi);
-extern void push_cmaptype(directive d, t_params bt[], int nral, gpp_atomtype_t at,
- t_bond_atomtype bat, char *line,
- warninp_t wi);
+void push_cmaptype(directive d, t_params bt[], int nral, gpp_atomtype_t at,
+ t_bond_atomtype bat, char *line,
+ warninp_t wi);
-extern void push_nbt(directive d, t_nbparam **nbt, gpp_atomtype_t atype,
- char *plines, int nb_funct,
- warninp_t wi);
+void push_nbt(directive d, t_nbparam **nbt, gpp_atomtype_t atype,
+ char *plines, int nb_funct,
+ warninp_t wi);
void
push_gb_params(gpp_atomtype_t atype,
char *line,
warninp_t wi);
-extern void push_atom(t_symtab *symtab,
- t_block *cgs,
- t_atoms *at,
- gpp_atomtype_t atype,
- char *line,
- int *lastcg,
- warninp_t wi);
+void push_atom(struct t_symtab *symtab,
+ t_block *cgs,
+ t_atoms *at,
+ gpp_atomtype_t atype,
+ char *line,
+ int *lastcg,
+ warninp_t wi);
-extern void push_bond(directive d, t_params bondtype[], t_params bond[],
- t_atoms *at, gpp_atomtype_t atype, char *line,
- gmx_bool bBonded, gmx_bool bGenPairs, real fudgeQQ,
- gmx_bool bZero, gmx_bool *bWarn_copy_A_B,
- warninp_t wi);
+void push_bond(directive d, t_params bondtype[], t_params bond[],
+ t_atoms *at, gpp_atomtype_t atype, char *line,
+ gmx_bool bBonded, gmx_bool bGenPairs, real fudgeQQ,
+ gmx_bool bZero, gmx_bool *bWarn_copy_A_B,
+ warninp_t wi);
-extern void push_cmap(directive d, t_params bondtype[], t_params bond[],
- t_atoms *at, gpp_atomtype_t atype, char *line,
- gmx_bool *bWarn_copy_A_B,
- warninp_t wi);
+void push_cmap(directive d, t_params bondtype[], t_params bond[],
+ t_atoms *at, gpp_atomtype_t atype, char *line,
+ warninp_t wi);
-extern void push_vsitesn(directive d, t_params bondtype[], t_params bond[],
- t_atoms *at, gpp_atomtype_t atype, char *line,
- warninp_t wi);
+void push_vsitesn(directive d, t_params bond[],
+ t_atoms *at, char *line,
+ warninp_t wi);
-extern void push_mol(int nrmols, t_molinfo mols[], char *pline,
- int *whichmol, int *nrcopies,
- warninp_t wi);
+void push_mol(int nrmols, t_molinfo mols[], char *pline,
+ int *whichmol, int *nrcopies,
+ warninp_t wi);
-extern void push_molt(t_symtab *symtab, int *nmol, t_molinfo **mol, char *line,
- warninp_t wi);
+void push_molt(struct t_symtab *symtab, int *nmol, t_molinfo **mol, char *line,
+ warninp_t wi);
-extern void init_block2(t_block2 *b2, int natom);
+void init_block2(t_block2 *b2, int natom);
-extern void done_block2(t_block2 *b2);
+void done_block2(t_block2 *b2);
-extern void push_excl(char *line, t_block2 *b2);
+void push_excl(char *line, t_block2 *b2);
-extern void merge_excl(t_blocka *excl, t_block2 *b2);
+void merge_excl(t_blocka *excl, t_block2 *b2);
-extern void b_to_b2(t_blocka *b, t_block2 *b2);
+void b_to_b2(t_blocka *b, t_block2 *b2);
-extern void b2_to_b(t_block2 *b2, t_blocka *b);
+void b2_to_b(t_block2 *b2, t_blocka *b);
-extern int add_atomtype_decoupled(t_symtab *symtab, gpp_atomtype_t at,
- t_nbparam ***nbparam, t_nbparam ***pair);
+int add_atomtype_decoupled(struct t_symtab *symtab, gpp_atomtype_t at,
+ t_nbparam ***nbparam, t_nbparam ***pair);
/* Add an atom type with all parameters set to zero (no interactions).
* Returns the atom type number.
*/
-extern void convert_moltype_couple(t_molinfo *mol, int atomtype_decouple,
- real fudgeQQ,
- int couple_lam0, int couple_lam1,
- gmx_bool bCoupleIntra,
- int nb_funct, t_params *nbp);
+void convert_moltype_couple(t_molinfo *mol, int atomtype_decouple,
+ real fudgeQQ,
+ int couple_lam0, int couple_lam1,
+ gmx_bool bCoupleIntra,
+ int nb_funct, t_params *nbp);
/* Setup mol such that the B-state has no interaction with the rest
* of the system, but full interaction with itself.
*/
-#endif /* _toppush_h */
+#ifdef __cplusplus
+}
+#endif
+
+#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff