static int enter_params(gmx_ffparams_t *ffparams, t_functype ftype,
real forceparams[MAXFORCEPARAM], int comb, real reppow,
int start, gmx_bool bAppend)
{
t_iparams newparam;
int type;
int rc;
if ( (rc = assign_param(ftype, &newparam, forceparams, comb, reppow)) < 0)
{
/* -1 means this interaction is all-zero and should not be added */
return rc;
}
if (!bAppend)
{
for (type = start; (type < ffparams->ntypes); type++)
{
if (ffparams->functype[type] == ftype)
{
if (F_GB13 == ftype)
{
/* Occasionally, the way the 1-3 reference distance is
* computed can lead to non-binary-identical results, but I
* don't know why. */
if ((gmx_within_tol(newparam.gb.sar, ffparams->iparams[type].gb.sar, 1e-6)) &&
(gmx_within_tol(newparam.gb.st, ffparams->iparams[type].gb.st, 1e-6)) &&
(gmx_within_tol(newparam.gb.pi, ffparams->iparams[type].gb.pi, 1e-6)) &&
(gmx_within_tol(newparam.gb.gbr, ffparams->iparams[type].gb.gbr, 1e-6)) &&
(gmx_within_tol(newparam.gb.bmlt, ffparams->iparams[type].gb.bmlt, 1e-6)))
{
return type;
}
}
else
{
if (memcmp(&newparam, &ffparams->iparams[type], (size_t)sizeof(newparam)) == 0)
{
return type;
}
}
}
}
}
else
{
type = ffparams->ntypes;
}
if (debug)
{
fprintf(debug, "copying newparam to ffparams->iparams[%d] (ntypes=%d)\n",
type, ffparams->ntypes);
}
memcpy(&ffparams->iparams[type], &newparam, (size_t)sizeof(newparam));
ffparams->ntypes++;
ffparams->functype[type] = ftype;
return type;
}
void recursive_assign_test_params(uint32_t *max, uint32_t depth,
test_options **tops, uint32_t max_depth) {
for (uint32_t i = 0; i < max[depth]; i++) {
assign_param(i, depth, *tops);
if (depth == max_depth - 1) {
memcpy((*tops) + 1, *tops, sizeof(test_options));
(*tops)++;
// cout << "another " << gen_tests++ << ", total: " << m_nTests <<
// endl;
} else {
recursive_assign_test_params(max, depth + 1, tops, max_depth);
}
}
}
static int enter_params(gmx_ffparams_t *ffparams, t_functype ftype,
real forceparams[MAXFORCEPARAM], int comb, real reppow,
int start, bool bAppend)
{
t_iparams newparam;
int type;
int rc;
if ( (rc = assign_param(ftype, &newparam, forceparams, comb, reppow)) < 0)
{
/* -1 means this interaction is all-zero and should not be added */
return rc;
}
if (!bAppend)
{
for (type = start; (type < ffparams->numTypes()); type++)
{
if (ffparams->functype[type] == ftype)
{
if (memcmp(&newparam, &ffparams->iparams[type], static_cast<size_t>(sizeof(newparam))) == 0)
{
return type;
}
}
}
}
else
{
type = ffparams->numTypes();
}
ffparams->iparams.push_back(newparam);
ffparams->functype.push_back(ftype);
GMX_ASSERT(ffparams->iparams.size() == ffparams->functype.size(),
"sizes should match");
return type;
}
