include/gpp_atomtype.h

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