static void enter_function(t_params *p, t_functype ftype, int comb, real reppow,
gmx_ffparams_t *ffparams, t_ilist *il,
int *maxtypes,
gmx_bool bNB, gmx_bool bAppend)
{
int k, type, nr, nral, delta, start;
start = ffparams->ntypes;
nr = p->nr;
for (k = 0; k < nr; k++)
{
if (*maxtypes <= ffparams->ntypes)
{
*maxtypes += 1000;
srenew(ffparams->functype, *maxtypes);
srenew(ffparams->iparams, *maxtypes);
if (debug)
{
fprintf(debug, "%s, line %d: srenewed idef->functype and idef->iparams to %d\n",
__FILE__, __LINE__, *maxtypes);
}
}
type = enter_params(ffparams, ftype, p->param[k].c, comb, reppow, start, bAppend);
/* Type==-1 is used as a signal that this interaction is all-zero and should not be added. */
if (!bNB && type >= 0)
{
nral = NRAL(ftype);
delta = nr*(nral+1);
srenew(il->iatoms, il->nr+delta);
append_interaction(il, type, nral, p->param[k].a);
}
}
}
int main ()
{ int x = 1;
while (x == 1)
{
int selection;
printf("\nPerformance Assessment: \n");
printf("-----------------------\n");
printf("1) Enter parameters\n");
printf("2) Print table of parameters\n");
printf("3) Print table of performance\n");
printf("4) Quit\n\n");
printf("Enter Selection: ");
scanf("%d", &selection);
if (selection == 1)
enter_params();
else if (selection == 2)
print_params();
else if (selection == 3)
print_performance();
else if (selection == 4)
{
deallocate_memory();
x = 2;
}
}
return 0;
}
static void enter_function(t_params *p, t_functype ftype, int comb, real reppow,
gmx_ffparams_t *ffparams, InteractionList *il,
bool bNB, bool bAppend)
{
int k, type, nr, nral, start;
start = ffparams->numTypes();
nr = p->nr;
for (k = 0; k < nr; k++)
{
type = enter_params(ffparams, ftype, p->param[k].c, comb, reppow, start, bAppend);
/* Type==-1 is used as a signal that this interaction is all-zero and should not be added. */
if (!bNB && type >= 0)
{
assert(il);
nral = NRAL(ftype);
append_interaction(il, type, nral, p->param[k].a);
}
}
}
