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