src/mdlib/gmx_qhop_parm.c

   1 #include <stdlib.h>
   2 #include <string.h>
   3 #include "smalloc.h"
   4 #include "string2.h"
   5
   6 #include "gmx_qhop_parm.h"
   7
   8 typedef struct gmx_qhop {
   9   char *donor,*acceptor;
  10   int nparam,nparam_c;
  11   char **value,**unit,**name;
  12 } gmx_qhop;
  13
  14 #define assign_str(dst,src)  if (NULL != src) { if (NULL != dst) *dst = strdup(src); } else { *dst = NULL; }
  15 #define assign_scal(dst,src) if (NULL != dst) *dst = src
  16
  17 /* Return a new gmx_qhop structure */
  18 gmx_qhop_t gmx_qhop_init()
  19 {
  20   struct gmx_qhop *qht;
  21
  22   snew(qht,1);
  23
  24   return qht;
  25 }
  26
  27 void gmx_qhop_set_donor(gmx_qhop_t gqh,char *donor)
  28 {
  29   gqh->donor = strdup(donor);
  30 }
  31
  32 void gmx_qhop_set_acceptor(gmx_qhop_t gqh,char *acceptor)
  33 {
  34   gqh->acceptor = strdup(acceptor);
  35 }
  36
  37 char *gmx_qhop_get_donor(gmx_qhop_t gqh)
  38 {
  39   return gqh->donor;
  40 }
  41
  42 char *gmx_qhop_get_acceptor(gmx_qhop_t gqh)
  43 {
  44   return gqh->acceptor;
  45 }
  46
  47 /* Add parameter to gqh, return 1 if OK, 0 if not OK */
  48 int gmx_qhop_add_param(gmx_qhop_t gqh,char *name,char *value,char *unit)
  49 {
  50   srenew(gqh->name,gqh->nparam+1);
  51   srenew(gqh->value,gqh->nparam+1);
  52   srenew(gqh->unit,gqh->nparam+1);
  53   gqh->name[gqh->nparam]  = strdup(name);
  54   gqh->value[gqh->nparam] = strdup(value);
  55   gqh->unit[gqh->nparam]  = strdup(unit);
  56   gqh->nparam++;
  57
  58   return 1;
  59 }
  60
  61 /* Lists the parameters, one by one on repeatedly calling the
  62    function. Returns 1 if OK, 0 if not OK */
  63 int gmx_qhop_get_param(gmx_qhop_t gqh,char **name,char **value,char **unit)
  64 {
  65   if (gqh->nparam_c < gqh->nparam) {
  66     assign_str(name,gqh->name[gqh->nparam_c]);
  67     assign_str(value,gqh->value[gqh->nparam_c]);
  68     assign_str(unit,gqh->unit[gqh->nparam_c]);
  69     gqh->nparam_c++;
  70
  71     return 1;
  72   }
  73   else
  74     gqh->nparam_c = 0;
  75
  76   return 0;
  77 }
  78
  79 /* Return a value corresponding to name */
  80 int gmx_qhop_get_value(gmx_qhop_t gqh,char *name,double *x)
  81 {
  82   int i;
  83
  84   for(i=0; (i<gqh->nparam); i++)
  85     if (gmx_strcasecmp(gqh->name[i],name) == 0) {
  86       *x = strtod(gqh->value[i],NULL);
  87       return 1;
  88     }
  89
  90   return 0;
  91 }
  92
  93 /* Liberate memory */
  94 void gmx_qhop_done(gmx_qhop_t gqh)
  95 {
  96   int i;
  97
  98   for(i=0; (i<gqh->nparam); i++) {
  99     sfree(gqh->name[i]);
 100     sfree(gqh->value[i]);
 101     sfree(gqh->unit[i]);
 102   }
 103   if (gqh->nparam > 0) {
 104     sfree(gqh->name);
 105     sfree(gqh->value);
 106     sfree(gqh->unit);
 107   }
 108   if (gqh->donor)
 109     sfree(gqh->donor);
 110   if (gqh->acceptor)
 111     sfree(gqh->acceptor);
 112 }
 113