include/gpp_atomtype.h

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  35
  36 #ifndef _gpp_atomtype_h
  37 #define _gpp_atomtype_h
  38
  39 #include <stdio.h>
  40 #include "typedefs.h"
  41 #include "macros.h"
  42 #include "grompp.h"
  43
  44 #ifdef __cplusplus
  45 extern "C" {
  46 #endif
  47
  48 typedef struct gpp_atomtype *gpp_atomtype_t;
  49
  50 int get_atomtype_type(const char *str,gpp_atomtype_t at);
  51 /* Return atomtype corresponding to case-insensitive str
  52    or NOTSET if not found */
  53
  54 int get_atomtype_ntypes(gpp_atomtype_t at);
  55 /* Return number of atomtypes */
  56
  57 char *get_atomtype_name(int nt,gpp_atomtype_t at);
  58 /* Return name corresponding to atomtype nt, or NULL if not found */
  59
  60 real get_atomtype_massA(int nt,gpp_atomtype_t at);
  61 real get_atomtype_massB(int nt,gpp_atomtype_t at);
  62 real get_atomtype_qA(int nt,gpp_atomtype_t at);
  63 real get_atomtype_qB(int nt,gpp_atomtype_t at);
  64 real get_atomtype_radius(int nt,gpp_atomtype_t at);
  65 real get_atomtype_vol(int nt,gpp_atomtype_t at);
  66 real get_atomtype_surftens(int nt,gpp_atomtype_t at);
  67 real get_atomtype_gb_radius(int nt,gpp_atomtype_t at);
  68 real get_atomtype_S_hct(int nt,gpp_atomtype_t at);
  69 int get_atomtype_ptype(int nt,gpp_atomtype_t at);
  70 int get_atomtype_batype(int nt,gpp_atomtype_t at);
  71 int get_atomtype_atomnumber(int nt,gpp_atomtype_t at);
  72
  73 /* Return the above variable for atomtype nt, or NOTSET if not found */
  74
  75 real get_atomtype_nbparam(int nt,int param,gpp_atomtype_t at);
  76 /* Similar to the previous but returns the paramth parameter or NOTSET */
  77
  78 gpp_atomtype_t init_atomtype(void);
  79 /* Return a new atomtype structure */
  80
  81 void done_atomtype(gpp_atomtype_t at);
  82 /* Free the memory in the structure */
  83
  84 int set_atomtype(int nt,gpp_atomtype_t at,t_symtab *tab,
  85                         t_atom *a,const char *name,t_param *nb,
  86                         int bondatomtype,
  87                         real radius,real vol,real surftens,int atomnumber,
  88                         real gb_radius, real S_hct);
  89 /* Set the values of an existing atom type nt. Returns nt on success or
  90    NOTSET on error. */
  91
  92 int
  93 set_atomtype_gbparam(gpp_atomtype_t at, int i,
  94                      real radius,real vol,real surftens,
  95                      real gb_radius, real S_hct);
  96
  97 int add_atomtype(gpp_atomtype_t at,t_symtab *tab,
  98                         t_atom *a,const char *name,t_param *nb,
  99                         int bondatomtype,
 100                         real radius,real vol,real surftens,real atomnumber,
 101                         real gb_radius, real S_hct);
 102 /* Add a complete new atom type to an existing atomtype structure. Returns
 103    the number of the atom type. */
 104
 105 void print_at (FILE * out, gpp_atomtype_t at);
 106 /* Print an atomtype record to a text file */
 107
 108 void renum_atype(t_params plist[],gmx_mtop_t *mtop,
 109                         int *wall_atomtype,
 110                         gpp_atomtype_t at,gmx_bool bVerbose);
 111
 112 void copy_atomtype_atomtypes(gpp_atomtype_t atype,t_atomtypes *atypes);
 113 /* Copy from one structure to another */
 114
 115 #ifdef __cplusplus
 116 }
 117 #endif
 118
 119 #endif  /* _gpp_atomtype_h */
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