*/
#include "gmxpre.h"
+#include "gromacs/utility/enumerationhelpers.h"
+#include "gromacs/utility/stringutil.h"
#include "topio.h"
#include <cassert>
#define OPENDIR '[' /* starting sign for directive */
#define CLOSEDIR ']' /* ending sign for directive */
-static void gen_pairs(const InteractionsOfType& nbs, InteractionsOfType* pairs, real fudge, int comb)
+static void gen_pairs(const InteractionsOfType& nbs, InteractionsOfType* pairs, real fudge, CombinationRule comb)
{
real scaling;
int ntp = nbs.size();
* should be scaled, but not sigma.
* The sigma values have even indices 0,2, etc.
*/
- if ((comb == eCOMB_ARITHMETIC || comb == eCOMB_GEOM_SIG_EPS) && (j % 2 == 0))
+ if ((comb == CombinationRule::Arithmetic || comb == CombinationRule::GeomSigEps)
+ && (j % 2 == 0))
{
scaling = 1.0;
}
*qTotB += numMols * roundedMoleculeCharge(qmolB, sumAbsQB);
}
-static void get_nbparm(char* nb_str, char* comb_str, int* nb, int* comb, warninp* wi)
+static void get_nbparm(char* nb_str, char* comb_str, VanDerWaalsPotential* nb, CombinationRule* comb, warninp* wi)
{
- int i;
- char warn_buf[STRLEN];
-
- *nb = -1;
- for (i = 1; (i < eNBF_NR); i++)
+ *nb = VanDerWaalsPotential::Count;
+ for (auto i : gmx::EnumerationArray<VanDerWaalsPotential, bool>::keys())
{
- if (gmx_strcasecmp(nb_str, enbf_names[i]) == 0)
+ if (gmx_strcasecmp(nb_str, enumValueToString(i)) == 0)
{
*nb = i;
}
}
- if (*nb == -1)
- {
- *nb = strtol(nb_str, nullptr, 10);
- }
- if ((*nb < 1) || (*nb >= eNBF_NR))
+ if (*nb == VanDerWaalsPotential::Count)
{
- sprintf(warn_buf, "Invalid nonbond function selector '%s' using %s", nb_str, enbf_names[1]);
- warning_error(wi, warn_buf);
- *nb = 1;
+ int integerValue = strtol(nb_str, nullptr, 10);
+ if ((integerValue < 1) || (integerValue >= static_cast<int>(VanDerWaalsPotential::Count)))
+ {
+ std::string message =
+ gmx::formatString("Invalid nonbond function selector '%s' using %s",
+ nb_str,
+ enumValueToString(VanDerWaalsPotential::LJ));
+ warning_error(wi, message);
+ *nb = VanDerWaalsPotential::LJ;
+ }
+ else
+ {
+ *nb = static_cast<VanDerWaalsPotential>(integerValue);
+ }
}
- *comb = -1;
- for (i = 1; (i < eCOMB_NR); i++)
+ *comb = CombinationRule::Count;
+ for (auto i : gmx::EnumerationArray<CombinationRule, bool>::keys())
{
- if (gmx_strcasecmp(comb_str, ecomb_names[i]) == 0)
+ if (gmx_strcasecmp(comb_str, enumValueToString(i)) == 0)
{
*comb = i;
}
}
- if (*comb == -1)
+ if (*comb == CombinationRule::Count)
{
- *comb = strtol(comb_str, nullptr, 10);
- }
- if ((*comb < 1) || (*comb >= eCOMB_NR))
- {
- sprintf(warn_buf, "Invalid combination rule selector '%s' using %s", comb_str, ecomb_names[1]);
- warning_error(wi, warn_buf);
- *comb = 1;
+ int integerValue = strtol(comb_str, nullptr, 10);
+ if ((integerValue < 1) || (integerValue >= static_cast<int>(CombinationRule::Count)))
+ {
+ std::string message =
+ gmx::formatString("Invalid combination rule selector '%s' using %s",
+ comb_str,
+ enumValueToString(CombinationRule::Geometric));
+ warning_error(wi, message);
+ *comb = CombinationRule::Geometric;
+ }
+ else
+ {
+ *comb = static_cast<CombinationRule>(integerValue);
+ }
}
}
std::vector<MoleculeInformation>* molinfo,
std::unique_ptr<MoleculeInformation>* intermolecular_interactions,
gmx::ArrayRef<InteractionsOfType> interactions,
- int* combination_rule,
+ CombinationRule* combination_rule,
double* reppow,
t_gromppopts* opts,
real* fudgeQQ,
const gmx::MDLogger& logger)
{
FILE* out;
- int sl, nb_funct;
+ int sl;
char * pline = nullptr, **title = nullptr;
char line[STRLEN], errbuf[256], comb_str[256], nb_str[256];
char genpairs[32];
nbparam = nullptr; /* The temporary non-bonded matrix */
pair = nullptr; /* The temporary pair interaction matrix */
std::vector<std::vector<gmx::ExclusionBlock>> exclusionBlocks;
- nb_funct = F_LJ;
+ VanDerWaalsPotential nb_funct = VanDerWaalsPotential::LJ;
*reppow = 12.0; /* Default value for repulsion power */
if (nscan >= 3)
{
bGenPairs = (gmx::equalCaseInsensitive(genpairs, "Y", 1));
- if (nb_funct != eNBF_LJ && bGenPairs)
+ if (nb_funct != VanDerWaalsPotential::LJ && bGenPairs)
{
gmx_fatal(FARGS,
"Generating pair parameters is only supported "
*reppow = fPOW;
}
}
- nb_funct = ifunc_index(Directive::d_nonbond_params, nb_funct);
+ nb_funct = static_cast<VanDerWaalsPotential>(ifunc_index(
+ Directive::d_nonbond_params, static_cast<int>(nb_funct)));
break;
case Directive::d_atomtypes:
atypes,
&bondAtomType,
pline,
- nb_funct,
+ static_cast<int>(nb_funct),
&nbparam,
bGenPairs ? &pair : nullptr,
wi);
break;
case Directive::d_nonbond_params:
- push_nbt(d, nbparam, atypes, pline, nb_funct, wi);
+ push_nbt(d, nbparam, atypes, pline, static_cast<int>(nb_funct), wi);
break;
case Directive::d_implicit_genborn_params: // NOLINT bugprone-branch-clone
}
ntype = atypes->size();
ncombs = (ntype * (ntype + 1)) / 2;
- generate_nbparams(
- *combination_rule, nb_funct, &(interactions[nb_funct]), atypes, wi);
- ncopy = copy_nbparams(nbparam, nb_funct, &(interactions[nb_funct]), ntype);
+ generate_nbparams(*combination_rule,
+ static_cast<int>(nb_funct),
+ &(interactions[static_cast<int>(nb_funct)]),
+ atypes,
+ wi);
+ ncopy = copy_nbparams(nbparam,
+ static_cast<int>(nb_funct),
+ &(interactions[static_cast<int>(nb_funct)]),
+ ntype);
GMX_LOG(logger.info)
.asParagraph()
.appendTextFormatted(
free_nbparam(nbparam, ntype);
if (bGenPairs)
{
- gen_pairs((interactions[nb_funct]),
+ gen_pairs((interactions[static_cast<int>(nb_funct)]),
&(interactions[F_LJ14]),
fudgeLJ,
*combination_rule);
- ncopy = copy_nbparams(pair, nb_funct, &(interactions[F_LJ14]), ntype);
+ ncopy = copy_nbparams(
+ pair, static_cast<int>(nb_funct), &(interactions[F_LJ14]), ntype);
GMX_LOG(logger.info)
.asParagraph()
.appendTextFormatted(
opts->couple_lam0,
opts->couple_lam1,
opts->bCoupleIntra,
- nb_funct,
- &(interactions[nb_funct]),
+ static_cast<int>(nb_funct),
+ &(interactions[static_cast<int>(nb_funct)]),
wi);
}
stupid_fill_block(&mi0->mols, mi0->atoms.nr, TRUE);
bool bZero,
t_symtab* symtab,
gmx::ArrayRef<InteractionsOfType> interactions,
- int* combination_rule,
+ CombinationRule* combination_rule,
double* repulsion_power,
real* fudgeQQ,
PreprocessingAtomTypes* atypes,
fudgeQQ,
molblock,
ffParametrizedWithHBondConstraints,
- ir->efep != efepNO,
+ ir->efep != FreeEnergyPerturbationType::No,
bZero,
EEL_FULL(ir->coulombtype),
wi,
logger);
- if ((*combination_rule != eCOMB_GEOMETRIC) && (ir->vdwtype == evdwUSER))
+ if ((*combination_rule != CombinationRule::Geometric) && (ir->vdwtype == VanDerWaalsType::User))
{
warning(wi,
"Using sigma/epsilon based combination rules with"
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff