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