src/kernel/toppush.h

   1 /*
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   7  *          GROningen MAchine for Chemical Simulations
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   9  *                        VERSION 3.2.0
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  35
  36 #ifndef _toppush_h
  37 #define _toppush_h
  38
  39 #include "typedefs.h"
  40 #include "toputil.h"
  41 #include "gpp_atomtype.h"
  42 #include "gpp_bond_atomtype.h"
  43 #include "warninp.h"
  44
  45 typedef struct {
  46   int     nr;   /* The number of entries in the list                    */
  47   int     nra2; /* The total number of entries in a                     */
  48   atom_id *nra; /* The number of entries in each a array (dim nr)       */
  49   atom_id **a;  /* The atom numbers (dim nr) the length of each element */
  50                 /* i is nra[i]                                          */
  51 } t_block2;
  52
  53 extern void generate_nbparams(int comb,int funct,t_params plist[],
  54                               gpp_atomtype_t atype,
  55                               warninp_t wi);
  56
  57 extern void push_at (t_symtab *symtab,gpp_atomtype_t at,
  58                      t_bond_atomtype bat,char *line,int nb_funct,
  59                      t_nbparam ***nbparam,t_nbparam ***pair,
  60                      warninp_t wi);
  61
  62 extern void push_bt(directive d,t_params bt[], int nral,
  63                     gpp_atomtype_t at,t_bond_atomtype bat,char *line,
  64                     warninp_t wi);
  65
  66 extern void push_dihedraltype(directive d,t_params bt[],
  67                               t_bond_atomtype bat,char *line,
  68                               warninp_t wi);
  69
  70 extern void push_cmaptype(directive d,t_params bt[], int nral, gpp_atomtype_t at,
  71                           t_bond_atomtype bat,char *line,
  72                           warninp_t wi);
  73
  74 extern void push_nbt(directive d,t_nbparam **nbt,gpp_atomtype_t atype,
  75                      char *plines,int nb_funct,
  76                      warninp_t wi);
  77
  78 void
  79 push_gb_params(gpp_atomtype_t atype,
  80                char       *line,
  81                warninp_t wi);
  82
  83 extern void push_atom(t_symtab   *symtab,
  84                       t_block    *cgs,
  85                       t_atoms    *at,
  86                       gpp_atomtype_t atype,
  87                       char       *line,
  88                       int        *lastcg,
  89                       warninp_t  wi);
  90
  91 extern void push_bond(directive d,t_params bondtype[],t_params bond[],
  92                       t_atoms *at,gpp_atomtype_t atype,char *line,
  93                       gmx_bool bBonded,gmx_bool bGenPairs,real fudgeQQ,
  94                       gmx_bool bZero,gmx_bool *bWarn_copy_A_B,
  95                       warninp_t wi);
  96
  97 extern void push_cmap(directive d, t_params bondtype[], t_params bond[],
  98                       t_atoms *at, gpp_atomtype_t atype, char *line,
  99                       gmx_bool *bWarn_copy_A_B,
 100                       warninp_t wi);
 101
 102 extern void push_vsitesn(directive d,t_params bondtype[],t_params bond[],
 103                          t_atoms *at,gpp_atomtype_t atype,char *line,
 104                          warninp_t wi);
 105
 106 extern void push_mol(int nrmols,t_molinfo mols[],char *pline,
 107                      int *whichmol,int *nrcopies,
 108                      warninp_t wi);
 109
 110 extern void push_molt(t_symtab *symtab,int *nmol,t_molinfo **mol,char *line,
 111                       warninp_t wi);
 112
 113 extern void init_block2(t_block2 *b2, int natom);
 114
 115 extern void done_block2(t_block2 *b2);
 116
 117 extern void push_excl(char *line, t_block2 *b2);
 118
 119 extern void merge_excl(t_blocka *excl, t_block2 *b2);
 120
 121 extern void b_to_b2(t_blocka *b, t_block2 *b2);
 122
 123 extern void b2_to_b(t_block2 *b2, t_blocka *b);
 124
 125 extern int add_atomtype_decoupled(t_symtab *symtab,gpp_atomtype_t at,
 126                                   t_nbparam ***nbparam,t_nbparam ***pair);
 127 /* Add an atom type with all parameters set to zero (no interactions).
 128  * Returns the atom type number.
 129  */
 130
 131 extern void convert_moltype_couple(t_molinfo *mol,int atomtype_decouple,
 132                                    real fudgeQQ,
 133                                    int couple_lam0,int couple_lam1,
 134                                    gmx_bool bCoupleIntra,
 135                                    int nb_funct,t_params *nbp);
 136 /* Setup mol such that the B-state has no interaction with the rest
 137  * of the system, but full interaction with itself.
 138  */
 139
 140 #endif  /* _toppush_h */