gmx_bool gmx_atomprop_query(gmx_atomprop_t aps,
int eprop, const char *resnm, const char *atomnm,
real *value)
{
gmx_atomprop *ap = (gmx_atomprop*) aps;
int j;
#define MAXQ 32
char atomname[MAXQ], resname[MAXQ];
gmx_bool bExact;
set_prop(aps, eprop);
if ((strlen(atomnm) > MAXQ-1) || (strlen(resnm) > MAXQ-1))
{
if (debug)
{
fprintf(debug, "WARNING: will only compare first %d characters\n",
MAXQ-1);
}
}
if (isdigit(atomnm[0]))
{
int i;
/* put digit after atomname */
for (i = 1; i < MAXQ-1 && atomnm[i] != '\0'; i++)
{
atomname[i-1] = atomnm[i];
}
atomname[i-1] = atomnm[0];
atomname[i] = '\0';
}
else
{
strncpy(atomname, atomnm, MAXQ-1);
}
strncpy(resname, resnm, MAXQ-1);
j = get_prop_index(&(ap->prop[eprop]), ap->restype, resname,
atomname, &bExact);
if (eprop == epropVDW && !ap->bWarnVDW)
{
vdw_warning(stdout);
ap->bWarnVDW = TRUE;
}
if (j >= 0)
{
*value = ap->prop[eprop].value[j];
return TRUE;
}
else
{
*value = ap->prop[eprop].def;
return FALSE;
}
}
static void add_prop(aprop_t *ap, gmx_residuetype_t *restype,
char *resnm, char *atomnm,
real p, int line)
{
int i, j;
gmx_bool bExact;
j = get_prop_index(ap, restype, resnm, atomnm, &bExact);
if (!bExact)
{
if (ap->nprop >= ap->maxprop)
{
ap->maxprop += 10;
srenew(ap->resnm, ap->maxprop);
srenew(ap->atomnm, ap->maxprop);
srenew(ap->value, ap->maxprop);
srenew(ap->bAvail, ap->maxprop);
for (i = ap->nprop; (i < ap->maxprop); i++)
{
ap->atomnm[i] = NULL;
ap->resnm[i] = NULL;
ap->value[i] = 0;
ap->bAvail[i] = FALSE;
}
}
ap->atomnm[ap->nprop] = gmx_strdup(atomnm);
ap->resnm[ap->nprop] = gmx_strdup(resnm);
j = ap->nprop;
ap->nprop++;
}
if (ap->bAvail[j])
{
if (ap->value[j] == p)
{
fprintf(stderr, "Warning double identical entries for %s %s %g on line %d in file %s\n",
resnm, atomnm, p, line, ap->db);
}
else
{
fprintf(stderr, "Warning double different entries %s %s %g and %g on line %d in file %s\n"
"Using last entry (%g)\n",
resnm, atomnm, p, ap->value[j], line, ap->db, p);
ap->value[j] = p;
}
}
else
{
ap->bAvail[j] = TRUE;
ap->value[j] = p;
}
}
gmx_bool gmx_atomprop_query(gmx_atomprop_t aps,
int eprop,const char *resnm,const char *atomnm,
real *value)
{
gmx_atomprop *ap = (gmx_atomprop*) aps;
size_t i;
int j;
#define MAXQ 32
char atomname[MAXQ],resname[MAXQ];
gmx_bool bExact;
set_prop(aps,eprop);
if ((strlen(atomnm) > MAXQ-1) || (strlen(resnm) > MAXQ-1)) {
if (debug)
fprintf(debug,"WARNING: will only compare first %d characters\n",
MAXQ-1);
}
if (isdigit(atomnm[0])) {
/* put digit after atomname */
for (i=1; (i<min(MAXQ-1,strlen(atomnm))); i++)
atomname[i-1] = atomnm[i];
atomname[i-1] = atomnm[0];
atomname[i] = '\0';
}
else {
strncpy(atomname,atomnm,MAXQ-1);
}
upstring(atomname);
strncpy(resname,resnm,MAXQ-1);
upstring(resname);
j = get_prop_index(&(ap->prop[eprop]),ap->restype,resname,
atomname,&bExact);
if (j >= 0) {
*value = ap->prop[eprop].value[j];
return TRUE;
}
else {
*value = ap->prop[eprop].def;
return FALSE;
}
}
