include/gpp_atomtype.h

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  38
  39 #ifndef _gpp_atomtype_h
  40 #define _gpp_atomtype_h
  41
  42 #include <stdio.h>
  43 #include "visibility.h"
  44 #include "typedefs.h"
  45 #include "macros.h"
  46 #include "grompp.h"
  47
  48 #ifdef __cplusplus
  49 extern "C" {
  50 #endif
  51
  52 typedef struct gpp_atomtype *gpp_atomtype_t;
  53
  54 GMX_LIBGMXPREPROCESS_EXPORT
  55 int get_atomtype_type(const char *str, gpp_atomtype_t at);
  56 /* Return atomtype corresponding to case-insensitive str
  57    or NOTSET if not found */
  58
  59 GMX_LIBGMXPREPROCESS_EXPORT
  60 int get_atomtype_ntypes(gpp_atomtype_t at);
  61 /* Return number of atomtypes */
  62
  63 GMX_LIBGMXPREPROCESS_EXPORT
  64 char *get_atomtype_name(int nt, gpp_atomtype_t at);
  65 /* Return name corresponding to atomtype nt, or NULL if not found */
  66
  67 real get_atomtype_massA(int nt, gpp_atomtype_t at);
  68 real get_atomtype_massB(int nt, gpp_atomtype_t at);
  69 real get_atomtype_qA(int nt, gpp_atomtype_t at);
  70 real get_atomtype_qB(int nt, gpp_atomtype_t at);
  71 GMX_LIBGMXPREPROCESS_EXPORT
  72 real get_atomtype_radius(int nt, gpp_atomtype_t at);
  73 GMX_LIBGMXPREPROCESS_EXPORT
  74 real get_atomtype_vol(int nt, gpp_atomtype_t at);
  75 GMX_LIBGMXPREPROCESS_EXPORT
  76 real get_atomtype_surftens(int nt, gpp_atomtype_t at);
  77 GMX_LIBGMXPREPROCESS_EXPORT
  78 real get_atomtype_gb_radius(int nt, gpp_atomtype_t at);
  79 GMX_LIBGMXPREPROCESS_EXPORT
  80 real get_atomtype_S_hct(int nt, gpp_atomtype_t at);
  81 int get_atomtype_ptype(int nt, gpp_atomtype_t at);
  82 int get_atomtype_batype(int nt, gpp_atomtype_t at);
  83 GMX_LIBGMXPREPROCESS_EXPORT
  84 int get_atomtype_atomnumber(int nt, gpp_atomtype_t at);
  85
  86 /* Return the above variable for atomtype nt, or NOTSET if not found */
  87
  88 real get_atomtype_nbparam(int nt, int param, gpp_atomtype_t at);
  89 /* Similar to the previous but returns the paramth parameter or NOTSET */
  90
  91 GMX_LIBGMXPREPROCESS_EXPORT
  92 gpp_atomtype_t init_atomtype(void);
  93 /* Return a new atomtype structure */
  94
  95 void done_atomtype(gpp_atomtype_t at);
  96 /* Free the memory in the structure */
  97
  98 int set_atomtype(int nt, gpp_atomtype_t at, t_symtab *tab,
  99                  t_atom *a, const char *name, t_param *nb,
 100                  int bondatomtype,
 101                  real radius, real vol, real surftens, int atomnumber,
 102                  real gb_radius, real S_hct);
 103 /* Set the values of an existing atom type nt. Returns nt on success or
 104    NOTSET on error. */
 105
 106 int
 107 set_atomtype_gbparam(gpp_atomtype_t at, int i,
 108                      real radius, real vol, real surftens,
 109                      real gb_radius, real S_hct);
 110
 111 int add_atomtype(gpp_atomtype_t at, t_symtab *tab,
 112                  t_atom *a, const char *name, t_param *nb,
 113                  int bondatomtype,
 114                  real radius, real vol, real surftens, real atomnumber,
 115                  real gb_radius, real S_hct);
 116 /* Add a complete new atom type to an existing atomtype structure. Returns
 117    the number of the atom type. */
 118
 119 void print_at (FILE * out, gpp_atomtype_t at);
 120 /* Print an atomtype record to a text file */
 121
 122 GMX_LIBGMXPREPROCESS_EXPORT
 123 void renum_atype(t_params plist[], gmx_mtop_t *mtop,
 124                  int *wall_atomtype,
 125                  gpp_atomtype_t at, gmx_bool bVerbose);
 126
 127 GMX_LIBGMXPREPROCESS_EXPORT
 128 void copy_atomtype_atomtypes(gpp_atomtype_t atype, t_atomtypes *atypes);
 129 /* Copy from one structure to another */
 130
 131 #ifdef __cplusplus
 132 }
 133 #endif
 134
 135 #endif  /* _gpp_atomtype_h */