*/
#include "gmxpre.h"
+#include "gromacs/utility/enumerationhelpers.h"
#include "pdb2gmx.h"
#include <cctype>
return found != rr.end() ? found->main.c_str() : name.c_str();
}
-const char* select_res(int nr,
- int resnr,
- const char* name[],
- const char* expl[],
- const char* title,
- gmx::ArrayRef<const RtpRename> rr)
+const char* enumValueToLongString(HistidineStates enumValue)
+{
+ constexpr gmx::EnumerationArray<HistidineStates, const char*> histidineStatesLongNames = {
+ "H on ND1 only", "H on NE2 only", "H on ND1 and NE2", "Coupled to Heme"
+ };
+ return histidineStatesLongNames[enumValue];
+}
+
+enum class AspartateStates : int
+{
+ Deprot,
+ Prot,
+ Count
+};
+
+const char* enumValueToString(AspartateStates enumValue)
+{
+ constexpr gmx::EnumerationArray<AspartateStates, const char*> aspartateStateNames = { "ASP",
+ "ASPH" };
+ return aspartateStateNames[enumValue];
+}
+
+const char* enumValueToLongString(AspartateStates enumValue)
+{
+ constexpr gmx::EnumerationArray<AspartateStates, const char*> aspartateStateLongNames = {
+ "Not protonated (charge -1)", "Protonated (charge 0)"
+ };
+ return aspartateStateLongNames[enumValue];
+}
+
+enum class GlutamateStates : int
+{
+ Deprot,
+ Prot,
+ Count
+};
+
+const char* enumValueToString(GlutamateStates enumValue)
+{
+ constexpr gmx::EnumerationArray<GlutamateStates, const char*> glutamateStateNames = { "GLU",
+ "GLUH" };
+ return glutamateStateNames[enumValue];
+}
+
+const char* enumValueToLongString(GlutamateStates enumValue)
+{
+ constexpr gmx::EnumerationArray<GlutamateStates, const char*> glutamateStateLongNames = {
+ "Not protonated (charge -1)", "Protonated (charge 0)"
+ };
+ return glutamateStateLongNames[enumValue];
+}
+
+enum class GlutamineStates : int
+{
+ Deprot,
+ Prot,
+ Count
+};
+
+const char* enumValueToString(GlutamineStates enumValue)
+{
+ constexpr gmx::EnumerationArray<GlutamineStates, const char*> glutamineStateNames = { "GLN",
+ "QLN" };
+ return glutamineStateNames[enumValue];
+}
+
+const char* enumValueToLongString(GlutamineStates enumValue)
+{
+ constexpr gmx::EnumerationArray<GlutamineStates, const char*> glutamineStateLongNames = {
+ "Not protonated (charge 0)", "Protonated (charge +1)"
+ };
+ return glutamineStateLongNames[enumValue];
+}
+
+enum class LysineStates : int
+{
+ Deprot,
+ Prot,
+ Count
+};
+
+const char* enumValueToString(LysineStates enumValue)
+{
+ constexpr gmx::EnumerationArray<LysineStates, const char*> lysineStateNames = { "LYSN", "LYS" };
+ return lysineStateNames[enumValue];
+}
+
+const char* enumValueToLongString(LysineStates enumValue)
+{
+ constexpr gmx::EnumerationArray<LysineStates, const char*> lysineStateLongNames = {
+ "Not protonated (charge 0)", "Protonated (charge +1)"
+ };
+ return lysineStateLongNames[enumValue];
+}
+
+enum class ArginineStates : int
+{
+ Deprot,
+ Prot,
+ Count
+};
+
+const char* enumValueToString(ArginineStates enumValue)
+{
+ constexpr gmx::EnumerationArray<ArginineStates, const char*> arginineStatesNames = { "ARGN",
+ "ARG" };
+ return arginineStatesNames[enumValue];
+}
+
+const char* enumValueToLongString(ArginineStates enumValue)
+{
+ constexpr gmx::EnumerationArray<ArginineStates, const char*> arginineStatesLongNames = {
+ "Not protonated (charge 0)", "Protonated (charge +1)"
+ };
+ return arginineStatesLongNames[enumValue];
+}
+
+template<typename EnumType>
+const char* select_res(int resnr, const char* title, gmx::ArrayRef<const RtpRename> rr)
{
printf("Which %s type do you want for residue %d\n", title, resnr + 1);
- for (int sel = 0; (sel < nr); sel++)
+ for (auto sel : gmx::EnumerationWrapper<EnumType>{})
{
- printf("%d. %s (%s)\n", sel, expl[sel], res2bb_notermini(name[sel], rr));
+ printf("%d. %s (%s)\n",
+ static_cast<int>(sel),
+ enumValueToString(sel),
+ res2bb_notermini(enumValueToString(sel), rr));
}
printf("\nType a number:");
fflush(stdout);
gmx_fatal(FARGS, "Answer me for res %s %d!", title, resnr + 1);
}
- return name[userSelection];
+ return enumValueToLongString(static_cast<EnumType>(userSelection));
}
const char* get_asptp(int resnr, gmx::ArrayRef<const RtpRename> rr)
{
- enum
- {
- easp,
- easpH,
- easpNR
- };
- const char* lh[easpNR] = { "ASP", "ASPH" };
- const char* expl[easpNR] = { "Not protonated (charge -1)", "Protonated (charge 0)" };
-
- return select_res(easpNR, resnr, lh, expl, "ASPARTIC ACID", rr);
+ return select_res<AspartateStates>(resnr, "ASPARTIC ACID", rr);
}
const char* get_glutp(int resnr, gmx::ArrayRef<const RtpRename> rr)
{
- enum
- {
- eglu,
- egluH,
- egluNR
- };
- const char* lh[egluNR] = { "GLU", "GLUH" };
- const char* expl[egluNR] = { "Not protonated (charge -1)", "Protonated (charge 0)" };
-
- return select_res(egluNR, resnr, lh, expl, "GLUTAMIC ACID", rr);
+ return select_res<GlutamateStates>(resnr, "GLUTAMIC ACID", rr);
}
const char* get_glntp(int resnr, gmx::ArrayRef<const RtpRename> rr)
{
- enum
- {
- egln,
- eglnH,
- eglnNR
- };
- const char* lh[eglnNR] = { "GLN", "QLN" };
- const char* expl[eglnNR] = { "Not protonated (charge 0)", "Protonated (charge +1)" };
-
- return select_res(eglnNR, resnr, lh, expl, "GLUTAMINE", rr);
+ return select_res<GlutamineStates>(resnr, "GLUTAMINE", rr);
}
const char* get_lystp(int resnr, gmx::ArrayRef<const RtpRename> rr)
{
- enum
- {
- elys,
- elysH,
- elysNR
- };
- const char* lh[elysNR] = { "LYSN", "LYS" };
- const char* expl[elysNR] = { "Not protonated (charge 0)", "Protonated (charge +1)" };
-
- return select_res(elysNR, resnr, lh, expl, "LYSINE", rr);
+ return select_res<LysineStates>(resnr, "LYSINE", rr);
}
const char* get_argtp(int resnr, gmx::ArrayRef<const RtpRename> rr)
{
- enum
- {
- earg,
- eargH,
- eargNR
- };
- const char* lh[eargNR] = { "ARGN", "ARG" };
- const char* expl[eargNR] = { "Not protonated (charge 0)", "Protonated (charge +1)" };
-
- return select_res(eargNR, resnr, lh, expl, "ARGININE", rr);
+ return select_res<ArginineStates>(resnr, "ARGININE", rr);
}
const char* get_histp(int resnr, gmx::ArrayRef<const RtpRename> rr)
{
- const char* expl[ehisNR] = {
- "H on ND1 only", "H on NE2 only", "H on ND1 and NE2", "Coupled to Heme"
- };
-
- return select_res(ehisNR, resnr, hh, expl, "HISTIDINE", rr);
+ return select_res<HistidineStates>(resnr, "HISTIDINE", rr);
}
void read_rtprename(const char* fname, FILE* fp, std::vector<RtpRename>* rtprename)
struct t_pdbchain
{
char chainid = ' ';
- char chainnum = ' ';
+ int chainnum = ' '; // char, but stored as int to make clang-tidy happy
int start = -1;
int natom = -1;
bool bAllWat = false;
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff