include/resall.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
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  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
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  34  */
  35
  36 #ifndef _resall_h
  37 #define _resall_h
  38
  39 #include "typedefs.h"
  40 #include "hackblock.h"
  41 #include "gpp_atomtype.h"
  42 #include "grompp.h"
  43
  44 #ifdef __cplusplus
  45 extern "C" {
  46 #endif
  47
  48 char *search_rtp(const char *key,int nrtp,t_restp rtp[]);
  49 /* Search for an entry in the rtp database, returns the rtp residue name.
  50  * A mismatch of one character is allowed, if there is only one nearly
  51  * matching entry in the database, a warning will be generated.
  52  */
  53
  54 t_restp *get_restp(const char *rtpname,int nrtp,t_restp rtp[]);
  55 /* Return the entry in the rtp database with rtp name rtpname.
  56  * Generates a fatal error when rtpname is not found.
  57  */
  58
  59 gpp_atomtype_t read_atype(const char *ffdir,t_symtab *tab);
  60 /* read atom type database(s) */
  61
  62 void read_resall(char *resdb, int *nrtp,t_restp **rtp,
  63                  gpp_atomtype_t atype, t_symtab *tab,
  64                  gmx_bool bAllowOverrideRTP);
  65 /* read rtp database, append to the existing database */
  66
  67 void print_resall(FILE *out, int nrtp, t_restp rtp[],
  68                          gpp_atomtype_t atype);
  69 /* write rtp database */
  70 #ifdef __cplusplus
  71 }
  72 #endif
  73
  74 #endif  /* _resall_h */