}
}
-/* enum for chain separation */
-enum ChainSepType
+enum class ChainSeparationType : int
{
- enChainSep_id_or_ter,
- enChainSep_id_and_ter,
- enChainSep_ter,
- enChainSep_id,
- enChainSep_interactive
+ IdOrTer,
+ IdAndTer,
+ Ter,
+ Id,
+ Interactive,
+ Count
};
-static const char* ChainSepEnum[] = { "id_or_ter", "id_and_ter", "ter", "id", "interactive" };
-static const char* ChainSepInfoString[] = {
- "Splitting chemical chains based on TER records or chain id changing.\n",
- "Splitting chemical chains based on TER records and chain id changing.\n",
- "Splitting chemical chains based on TER records only (ignoring chain id).\n",
- "Splitting chemical chains based on changing chain id only (ignoring TER records).\n",
- "Splitting chemical chains interactively.\n"
+static const gmx::EnumerationArray<ChainSeparationType, const char*> c_chainSeparationTypeNames = {
+ { "id_or_ter", "id_and_ter", "ter", "id", "interactive" }
+};
+static const gmx::EnumerationArray<ChainSeparationType, const char*> c_chainSeparationTypeNotificationMessages = {
+ { "Splitting chemical chains based on TER records or chain id changing.\n",
+ "Splitting chemical chains based on TER records and chain id changing.\n",
+ "Splitting chemical chains based on TER records only (ignoring chain id).\n",
+ "Splitting chemical chains based on changing chain id only (ignoring TER records).\n",
+ "Splitting chemical chains interactively.\n" }
};
-static void modify_chain_numbers(t_atoms* pdba, ChainSepType enumChainSep, const gmx::MDLogger& logger)
+static void modify_chain_numbers(t_atoms* pdba, ChainSeparationType chainSeparation, const gmx::MDLogger& logger)
{
int i;
char old_prev_chainid;
char this_chainid;
/* The default chain enumeration is based on TER records only */
- printf("%s", ChainSepInfoString[enumChainSep]);
+ printf("%s", c_chainSeparationTypeNotificationMessages[chainSeparation]);
old_prev_chainid = '?';
old_prev_chainnum = -1;
this_resnum = ri->nr;
this_chainid = ri->chainid;
- switch (enumChainSep)
+ switch (chainSeparation)
{
- case enChainSep_id_or_ter:
+ case ChainSeparationType::IdOrTer:
if (old_this_chainid != old_prev_chainid || old_this_chainnum != old_prev_chainnum)
{
new_chainnum++;
}
break;
- case enChainSep_id_and_ter:
+ case ChainSeparationType::IdAndTer:
if (old_this_chainid != old_prev_chainid && old_this_chainnum != old_prev_chainnum)
{
new_chainnum++;
}
break;
- case enChainSep_id:
+ case ChainSeparationType::Id:
if (old_this_chainid != old_prev_chainid)
{
new_chainnum++;
}
break;
- case enChainSep_ter:
+ case ChainSeparationType::Ter:
if (old_this_chainnum != old_prev_chainnum)
{
new_chainnum++;
}
break;
- case enChainSep_interactive:
+ case ChainSeparationType::Interactive:
if (old_this_chainid != old_prev_chainid || old_this_chainnum != old_prev_chainnum)
{
if (i > 0)
}
}
break;
- default: gmx_fatal(FARGS, "Internal inconsistency - this shouldn't happen...");
+ case ChainSeparationType::Count:
+ gmx_fatal(FARGS, "Internal inconsistency - this shouldn't happen...");
}
old_prev_chainid = old_this_chainid;
old_prev_chainnum = old_this_chainnum;
std::vector<gmx::RVec> x;
};
-// TODO make all enums into scoped enums
-/* enum for vsites */
-enum VSitesType
+enum class VSitesType : int
{
- enVSites_none,
- enVSites_hydrogens,
- enVSites_aromatics
+ None,
+ Hydrogens,
+ Aromatics,
+ Count
+};
+static const gmx::EnumerationArray<VSitesType, const char*> c_vsitesTypeNames = {
+ { "none", "hydrogens", "aromatics" }
};
-static const char* VSitesEnum[] = { "none", "hydrogens", "aromatics" };
-/* enum for water model */
-enum WaterType
+enum class WaterType : int
{
- enWater_select,
- enWater_none,
- enWater_spc,
- enWater_spce,
- enWater_tip3p,
- enWater_tip4p,
- enWater_tip5p,
- enWater_tips3p
+ Select,
+ None,
+ Spc,
+ SpcE,
+ Tip3p,
+ Tip4p,
+ Tip5p,
+ Tips3p,
+ Count
+};
+static const gmx::EnumerationArray<WaterType, const char*> c_waterTypeNames = {
+ { "select", "none", "spc", "spce", "tip3p", "tip4p", "tip5p", "tips3p" }
};
-static const char* WaterEnum[] = { "select", "none", "spc", "spce",
- "tip3p", "tip4p", "tip5p", "tips3p" };
-/* enum for merge */
-enum MergeType
+enum class MergeType : int
{
- enMerge_no,
- enMerge_all,
- enMerge_interactive
+ No,
+ All,
+ Interactive,
+ Count
};
-static const char* MergeEnum[] = { "no", "all", "interactive" };
+static const gmx::EnumerationArray<MergeType, const char*> c_mergeTypeNames = { { "no", "all",
+ "interactive" } };
namespace gmx
{
bVsites_(FALSE),
bPrevWat_(FALSE),
bVsiteAromatics_(FALSE),
- enumChainSep_(enChainSep_id_or_ter),
- enumVSites_(enVSites_none),
- enumWater_(enWater_select),
- enumMerge_(enMerge_no),
+ chainSeparation_(ChainSeparationType::IdOrTer),
+ vsitesType_(VSitesType::None),
+ waterType_(WaterType::Select),
+ mergeType_(MergeType::No),
itp_file_(nullptr),
mHmult_(0)
{
std::string outFile_;
std::string ff_;
- ChainSepType enumChainSep_;
- VSitesType enumVSites_;
- WaterType enumWater_;
- MergeType enumMerge_;
+ ChainSeparationType chainSeparation_;
+ VSitesType vsitesType_;
+ WaterType waterType_;
+ MergeType mergeType_;
FILE* itp_file_;
char forcefield_[STRLEN];
RealOption("lb").store(&long_bond_dist_).defaultValue(0.25).hidden().description("Long bond warning distance"));
options->addOption(
RealOption("sb").store(&short_bond_dist_).defaultValue(0.05).hidden().description("Short bond warning distance"));
- options->addOption(
- EnumOption<ChainSepType>("chainsep").enumValue(ChainSepEnum).store(&enumChainSep_).description("Condition in PDB files when a new chain should be started (adding termini)"));
+ options->addOption(EnumOption<ChainSeparationType>("chainsep")
+ .enumValue(c_chainSeparationTypeNames)
+ .store(&chainSeparation_)
+ .description("Condition in PDB files when a new chain should be "
+ "started (adding termini)"));
options->addOption(EnumOption<MergeType>("merge")
- .enumValue(MergeEnum)
- .store(&enumMerge_)
+ .enumValue(c_mergeTypeNames)
+ .store(&mergeType_)
.description("Merge multiple chains into a single [moleculetype]"));
options->addOption(StringOption("ff").store(&ff_).defaultValue("select").description(
"Force field, interactive by default. Use [TT]-h[tt] for information."));
options->addOption(
- EnumOption<WaterType>("water").store(&enumWater_).enumValue(WaterEnum).description("Water model to use"));
+ EnumOption<WaterType>("water").store(&waterType_).enumValue(c_waterTypeNames).description("Water model to use"));
options->addOption(BooleanOption("inter").store(&bInter_).defaultValue(false).description(
"Set the next 8 options to interactive"));
options->addOption(BooleanOption("ss").store(&bCysMan_).defaultValue(false).description(
BooleanOption("v").store(&bVerbose_).defaultValue(false).description("Be slightly more verbose in messages"));
options->addOption(
RealOption("posrefc").store(&posre_fc_).defaultValue(1000).description("Force constant for position restraints"));
- options->addOption(
- EnumOption<VSitesType>("vsite").store(&enumVSites_).enumValue(VSitesEnum).description("Convert atoms to virtual sites"));
+ options->addOption(EnumOption<VSitesType>("vsite")
+ .store(&vsitesType_)
+ .enumValue(c_vsitesTypeNames)
+ .description("Convert atoms to virtual sites"));
options->addOption(BooleanOption("heavyh").store(&bHeavyH_).defaultValue(false).description(
"Make hydrogen atoms heavy"));
options->addOption(
.asParagraph()
.appendTextFormatted("Using the %s force field in directory %s", ffname_, ffdir_);
- choose_watermodel(WaterEnum[enumWater_], ffdir_, &watermodel_, logger);
+ choose_watermodel(c_waterTypeNames[waterType_], ffdir_, &watermodel_, logger);
- switch (enumVSites_)
+ switch (vsitesType_)
{
- case enVSites_none:
+ case VSitesType::None:
bVsites_ = false;
bVsiteAromatics_ = false;
break;
- case enVSites_hydrogens:
+ case VSitesType::Hydrogens:
bVsites_ = true;
bVsiteAromatics_ = false;
break;
- case enVSites_aromatics:
+ case VSitesType::Aromatics:
bVsites_ = true;
bVsiteAromatics_ = true;
break;
- default:
- gmx_fatal(FARGS, "Internal inconsistency: VSitesEnum='%s'", VSitesEnum[enumVSites_]);
+ case VSitesType::Count:
+ gmx_fatal(FARGS, "Internal inconsistency: VSitesType='%s'", c_vsitesTypeNames[vsitesType_]);
} /* end switch */
/* Open the symbol table */
GMX_LOG(logger.info).asParagraph().appendTextFormatted("Analyzing pdb file");
int nwaterchain = 0;
- modify_chain_numbers(&pdba_all, enumChainSep_, logger);
+ modify_chain_numbers(&pdba_all, chainSeparation_, logger);
int nchainmerges = 0;
bMerged = false;
if (i > 0 && !bWat_)
{
- if (!strncmp(MergeEnum[enumMerge_], "int", 3))
+ if (!strncmp(c_mergeTypeNames[mergeType_], "int", 3))
{
GMX_LOG(logger.info)
.asParagraph()
}
bMerged = (select[0] == 'y');
}
- else if (!strncmp(MergeEnum[enumMerge_], "all", 3))
+ else if (!strncmp(c_mergeTypeNames[mergeType_], "all", 3))
{
bMerged = true;
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff