#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/baseversion.h"
#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/futil.h"
#include "gromacs/utility/gmxassert.h"
* the correct code path. */
static const int cpt_version = cptv_Count - 1;
+const char* enumValueToString(StateEntry enumValue)
+{
+ static constexpr gmx::EnumerationArray<StateEntry, const char*> stateEntryNames = {
+ "FE-lambda",
+ "box",
+ "box-rel",
+ "box-v",
+ "pres_prev",
+ "nosehoover-xi",
+ "thermostat-integral",
+ "x",
+ "v",
+ "sdx-unsupported",
+ "CGp",
+ "LD-rng-unsupported",
+ "LD-rng-i-unsupported",
+ "disre_initf",
+ "disre_rm3tav",
+ "orire_initf",
+ "orire_Dtav",
+ "svir_prev",
+ "nosehoover-vxi",
+ "v_eta",
+ "vol0",
+ "nhpres_xi",
+ "nhpres_vxi",
+ "fvir_prev",
+ "fep_state",
+ "MC-rng-unsupported",
+ "MC-rng-i-unsupported",
+ "barostat-integral"
+ };
+ return stateEntryNames[enumValue];
+}
-const char* est_names[estNR] = { "FE-lambda",
- "box",
- "box-rel",
- "box-v",
- "pres_prev",
- "nosehoover-xi",
- "thermostat-integral",
- "x",
- "v",
- "sdx-unsupported",
- "CGp",
- "LD-rng-unsupported",
- "LD-rng-i-unsupported",
- "disre_initf",
- "disre_rm3tav",
- "orire_initf",
- "orire_Dtav",
- "svir_prev",
- "nosehoover-vxi",
- "v_eta",
- "vol0",
- "nhpres_xi",
- "nhpres_vxi",
- "fvir_prev",
- "fep_state",
- "MC-rng-unsupported",
- "MC-rng-i-unsupported",
- "barostat-integral" };
-
-enum
-{
- eeksEKIN_N,
- eeksEKINH,
- eeksDEKINDL,
- eeksMVCOS,
- eeksEKINF,
- eeksEKINO,
- eeksEKINSCALEF,
- eeksEKINSCALEH,
- eeksVSCALE,
- eeksEKINTOTAL,
- eeksNR
+enum class StateKineticEntry : int
+{
+ EkinNumber,
+ EkinHalfStep,
+ DEkinDLambda,
+ Mvcos,
+ EkinFullStep,
+ EkinHalfStepOld,
+ EkinNoseHooverScaleFullStep,
+ EkinNoseHooverScaleHalfStep,
+ VelocityScale,
+ EkinTotal,
+ Count
};
-static const char* eeks_names[eeksNR] = { "Ekin_n", "Ekinh", "dEkindlambda",
- "mv_cos", "Ekinf", "Ekinh_old",
- "EkinScaleF_NHC", "EkinScaleH_NHC", "Vscale_NHC",
- "Ekin_Total" };
-
-enum
-{
- eenhENERGY_N,
- eenhENERGY_AVER,
- eenhENERGY_SUM,
- eenhENERGY_NSUM,
- eenhENERGY_SUM_SIM,
- eenhENERGY_NSUM_SIM,
- eenhENERGY_NSTEPS,
- eenhENERGY_NSTEPS_SIM,
- eenhENERGY_DELTA_H_NN,
- eenhENERGY_DELTA_H_LIST,
- eenhENERGY_DELTA_H_STARTTIME,
- eenhENERGY_DELTA_H_STARTLAMBDA,
- eenhNR
+static const char* enumValueToString(StateKineticEntry enumValue)
+{
+ static constexpr gmx::EnumerationArray<StateKineticEntry, const char*> stateKineticEntryNames = {
+ "Ekin_n", "Ekinh", "dEkindlambda", "mv_cos", "Ekinf",
+ "Ekinh_old", "EkinScaleF_NHC", "EkinScaleH_NHC", "Vscale_NHC", "Ekin_Total"
+ };
+ return stateKineticEntryNames[enumValue];
+}
+
+enum class StateEnergyEntry : int
+{
+ N,
+ Aver,
+ Sum,
+ NumSum,
+ SumSim,
+ NumSumSim,
+ NumSteps,
+ NumStepsSim,
+ DeltaHNN,
+ DeltaHList,
+ DeltaHStartTime,
+ DeltaHStartLambda,
+ Count
};
-enum
+enum class StatePullEntry : int
{
- epullhPULL_NUMCOORDINATES,
- epullhPULL_NUMGROUPS,
- epullhPULL_NUMVALUESINXSUM,
- epullhPULL_NUMVALUESINFSUM,
- epullhNR
+ NumCoordinates,
+ NumGroups,
+ NumValuesInXSum,
+ NumValuesInFSum,
+ Count
};
-enum
+enum class StatePullCoordEntry : int
{
- epullcoordh_VALUE_REF_SUM,
- epullcoordh_VALUE_SUM,
- epullcoordh_DR01_SUM,
- epullcoordh_DR23_SUM,
- epullcoordh_DR45_SUM,
- epullcoordh_FSCAL_SUM,
- epullcoordh_DYNAX_SUM,
- epullcoordh_NR
+ ValueReferenceSum,
+ ValueSum,
+ DR01Sum,
+ DR23Sum,
+ DR45Sum,
+ FScalarSum,
+ DynaxSum,
+ Count
};
-enum
+static const char* enumValueToString(StatePullCoordEntry enumValue)
+{
+ static constexpr gmx::EnumerationArray<StatePullCoordEntry, const char*> statePullCoordEntryNames = {
+ "reference-sum", "sum", "dr01-sum", "dr23-sum", "dr45-sum", "fscal-sum", "dynax-sum"
+ };
+ return statePullCoordEntryNames[enumValue];
+}
+
+enum class StatePullGroupEntry : int
{
- epullgrouph_X_SUM,
- epullgrouph_NR
+ XSum,
+ Count
};
-static const char* eenh_names[eenhNR] = { "energy_n",
- "energy_aver",
- "energy_sum",
- "energy_nsum",
- "energy_sum_sim",
- "energy_nsum_sim",
- "energy_nsteps",
- "energy_nsteps_sim",
- "energy_delta_h_nn",
- "energy_delta_h_list",
- "energy_delta_h_start_time",
- "energy_delta_h_start_lambda" };
-
-static const char* ePullhNames[epullhNR] = { "pullhistory_numcoordinates",
- "pullhistory_numgroups",
- "pullhistory_numvaluesinxsum",
- "pullhistory_numvaluesinfsum" };
+static const char* enumValueToString(StatePullGroupEntry enumValue)
+{
+ static constexpr gmx::EnumerationArray<StatePullGroupEntry, const char*> statePullGroupEntryNames = {
+ "coordinate-sum"
+ };
+ return statePullGroupEntryNames[enumValue];
+}
+
+static const char* enumValueToString(StateEnergyEntry enumValue)
+{
+ static constexpr gmx::EnumerationArray<StateEnergyEntry, const char*> stateEnergyEntryNames = {
+ "energy_n",
+ "energy_aver",
+ "energy_sum",
+ "energy_nsum",
+ "energy_sum_sim",
+ "energy_nsum_sim",
+ "energy_nsteps",
+ "energy_nsteps_sim",
+ "energy_delta_h_nn",
+ "energy_delta_h_list",
+ "energy_delta_h_start_time",
+ "energy_delta_h_start_lambda"
+ };
+ return stateEnergyEntryNames[enumValue];
+}
+
+static const char* enumValueToString(StatePullEntry enumValue)
+{
+ static constexpr gmx::EnumerationArray<StatePullEntry, const char*> statePullEntryNames = {
+ "pullhistory_numcoordinates",
+ "pullhistory_numgroups",
+ "pullhistory_numvaluesinxsum",
+ "pullhistory_numvaluesinfsum"
+ };
+ return statePullEntryNames[enumValue];
+}
/* free energy history variables -- need to be preserved over checkpoint */
-enum
-{
- edfhBEQUIL,
- edfhNATLAMBDA,
- edfhWLHISTO,
- edfhWLDELTA,
- edfhSUMWEIGHTS,
- edfhSUMDG,
- edfhSUMMINVAR,
- edfhSUMVAR,
- edfhACCUMP,
- edfhACCUMM,
- edfhACCUMP2,
- edfhACCUMM2,
- edfhTIJ,
- edfhTIJEMP,
- edfhNR
-};
-/* free energy history variable names */
-static const char* edfh_names[edfhNR] = { "bEquilibrated",
- "N_at_state",
- "Wang-Landau Histogram",
- "Wang-Landau Delta",
- "Weights",
- "Free Energies",
- "minvar",
- "variance",
- "accumulated_plus",
- "accumulated_minus",
- "accumulated_plus_2",
- "accumulated_minus_2",
- "Tij",
- "Tij_empirical" };
-
-/* AWH biasing history variables */
-enum
-{
- eawhhIN_INITIAL,
- eawhhEQUILIBRATEHISTOGRAM,
- eawhhHISTSIZE,
- eawhhNPOINTS,
- eawhhCOORDPOINT,
- eawhhUMBRELLAGRIDPOINT,
- eawhhUPDATELIST,
- eawhhLOGSCALEDSAMPLEWEIGHT,
- eawhhNUMUPDATES,
- eawhhFORCECORRELATIONGRID,
- eawhhNR
+enum class StateFepEntry : int
+{
+ IsEquilibrated,
+ NumAtLambda,
+ WangLandauHistogram,
+ WangLandauDelta,
+ SumWeights,
+ SumDG,
+ SumMinVar,
+ SumVar,
+ Accump,
+ Accumm,
+ Accump2,
+ Accumm2,
+ Tij,
+ TijEmp,
+ Count
};
-static const char* eawhh_names[eawhhNR] = { "awh_in_initial", "awh_equilibrateHistogram",
- "awh_histsize", "awh_npoints",
- "awh_coordpoint", "awh_umbrellaGridpoint",
- "awh_updatelist", "awh_logScaledSampleWeight",
- "awh_numupdates", "awh_forceCorrelationGrid" };
+//! free energy history names
+static const char* enumValueToString(StateFepEntry enumValue)
+{
+ static constexpr gmx::EnumerationArray<StateFepEntry, const char*> stateFepEntryNames = {
+ "bEquilibrated",
+ "N_at_state",
+ "Wang-Landau Histogram",
+ "Wang-Landau Delta",
+ "Weights",
+ "Free Energies",
+ "minvar",
+ "variance",
+ "accumulated_plus",
+ "accumulated_minus",
+ "accumulated_plus_2",
+ "accumulated_minus_2",
+ "Tij",
+ "Tij_empirical"
+ };
+ return stateFepEntryNames[enumValue];
+}
-enum
-{
- epullsPREVSTEPCOM,
- epullsNR
+//! AWH biasing history variables
+enum class StateAwhEntry : int
+{
+ InInitial,
+ EquilibrateHistogram,
+ HistogramSize,
+ NumPoints,
+ CoordPoint,
+ UmbrellaGridPoint,
+ UpdateList,
+ LogScaledSampleWeight,
+ NumUpdates,
+ ForceCorrelationGrid,
+ Count
};
-static const char* epull_prev_step_com_names[epullsNR] = { "Pull groups prev step COM" };
+static const char* enumValueToString(StateAwhEntry enumValue)
+{
+ static constexpr gmx::EnumerationArray<StateAwhEntry, const char*> stateAwhEntryNames = {
+ "awh_in_initial", "awh_equilibrateHistogram", "awh_histsize", "awh_npoints",
+ "awh_coordpoint", "awh_umbrellaGridpoint", "awh_updatelist", "awh_logScaledSampleWeight",
+ "awh_numupdates", "awh_forceCorrelationGrid"
+ };
+ return stateAwhEntryNames[enumValue];
+}
+enum class StatePullCommunicationEntry : int
+{
+ PreviousStepCom,
+ Count
+};
//! Higher level vector element type, only used for formatting checkpoint dumps
enum class CptElementType
matrix3x3 //!< float[3][3] or double[3][3], not linked to precision of type real
};
-//! \brief Parts of the checkpoint state, only used for reporting
-enum class StatePart
-{
- microState, //!< The microstate of the simulated system
- kineticEnergy, //!< Kinetic energy, needed for T/P-coupling state
- energyHistory, //!< Energy observable statistics
- freeEnergyHistory, //!< Free-energy state and observable statistics
- accWeightHistogram, //!< Accelerated weight histogram method state
- pullState, //!< COM of previous step.
- pullHistory //!< Pull history statistics (sums since last written output)
-};
-
-//! \brief Return the name of a checkpoint entry based on part and part entry
-static const char* entryName(StatePart part, int ecpt)
-{
- switch (part)
- {
- case StatePart::microState: return est_names[ecpt];
- case StatePart::kineticEnergy: return eeks_names[ecpt];
- case StatePart::energyHistory: return eenh_names[ecpt];
- case StatePart::freeEnergyHistory: return edfh_names[ecpt];
- case StatePart::accWeightHistogram: return eawhh_names[ecpt];
- case StatePart::pullState: return epull_prev_step_com_names[ecpt];
- case StatePart::pullHistory: return ePullhNames[ecpt];
- }
-
- return nullptr;
-}
-
static void cp_warning(FILE* fp)
{
fprintf(fp, "\nWARNING: Checkpoint file is corrupted or truncated\n\n");
* The formatting of the printing is set by \p cptElementType.
* When list==NULL only reads the elements.
*/
-static bool_t listXdrVector(XDR* xd, StatePart part, int ecpt, int nf, int xdrType, FILE* list, CptElementType cptElementType)
+template<typename Enum>
+static bool_t listXdrVector(XDR* xd, Enum ecpt, int nf, int xdrType, FILE* list, CptElementType cptElementType)
{
bool_t res = 0;
switch (xdrType)
{
case xdr_datatype_int:
- pr_ivec(list, 0, entryName(part, ecpt), reinterpret_cast<const int*>(data.data()), nf, TRUE);
+ pr_ivec(list, 0, enumValueToString(ecpt), reinterpret_cast<const int*>(data.data()), nf, TRUE);
break;
case xdr_datatype_float:
#if !GMX_DOUBLE
if (cptElementType == CptElementType::real3)
{
- pr_rvecs(list, 0, entryName(part, ecpt), reinterpret_cast<const rvec*>(data.data()), nf / 3);
+ pr_rvecs(list, 0, enumValueToString(ecpt), reinterpret_cast<const rvec*>(data.data()), nf / 3);
}
else
#endif
{
/* Note: With double precision code dumping a single precision rvec will produce float iso rvec print, but that's a minor annoyance */
- pr_fvec(list, 0, entryName(part, ecpt), reinterpret_cast<const float*>(data.data()), nf, TRUE);
+ pr_fvec(list, 0, enumValueToString(ecpt), reinterpret_cast<const float*>(data.data()), nf, TRUE);
}
break;
case xdr_datatype_double:
#if GMX_DOUBLE
if (cptElementType == CptElementType::real3)
{
- pr_rvecs(list, 0, entryName(part, ecpt), reinterpret_cast<const rvec*>(data.data()), nf / 3);
+ pr_rvecs(list, 0, enumValueToString(ecpt), reinterpret_cast<const rvec*>(data.data()), nf / 3);
}
else
#endif
{
/* Note: With single precision code dumping a double precision rvec will produce float iso rvec print, but that's a minor annoyance */
- pr_dvec(list, 0, entryName(part, ecpt), reinterpret_cast<const double*>(data.data()), nf, TRUE);
+ pr_dvec(list, 0, enumValueToString(ecpt), reinterpret_cast<const double*>(data.data()), nf, TRUE);
}
break;
default: GMX_RELEASE_ASSERT(false, "Data type not implemented for listing");
* If nval n<0, *nptr (with v) or vector->size() is used. On read using v,
* the value is stored in nptr
*/
-template<typename T, typename AllocatorType>
+template<typename T, typename AllocatorType, typename Enum>
static int doVectorLow(XDR* xd,
- StatePart part,
- int ecpt,
+ Enum ecpt,
int sflags,
int nval,
int* nptr,
return -1;
}
- if (list == nullptr && (sflags & (1 << ecpt)))
+ if (list == nullptr && (sflags & enumValueToBitMask(ecpt)))
{
if (nval >= 0)
{
{
gmx_fatal(FARGS,
"Count mismatch for state entry %s, code count is %d, file count is %d\n",
- entryName(part, ecpt),
+ enumValueToString(ecpt),
nval,
numElemInTheFile);
}
char buf[STRLEN];
sprintf(buf,
"mismatch for state entry %s, code precision is %s, file precision is %s",
- entryName(part, ecpt),
+ enumValueToString(ecpt),
xdr_datatype_names[xdrTypeInTheCode],
xdr_datatype_names[xdrTypeInTheFile]);
}
else
{
- res = listXdrVector(xd, part, ecpt, numElemInTheFile, xdrTypeInTheFile, list, cptElementType);
+ res = listXdrVector(xd, ecpt, numElemInTheFile, xdrTypeInTheFile, list, cptElementType);
}
return 0;
}
//! \brief Read/Write a std::vector, on read checks the number of elements matches \p numElements, if specified.
-template<typename T>
-static int
-doVector(XDR* xd, StatePart part, int ecpt, int sflags, std::vector<T>* vector, FILE* list, int numElements = -1)
+template<typename T, typename Enum>
+static int doVector(XDR* xd, Enum ecpt, int sflags, std::vector<T>* vector, FILE* list, int numElements = -1)
{
return doVectorLow<T>(
- xd, part, ecpt, sflags, numElements, nullptr, nullptr, vector, list, CptElementType::real);
+ xd, ecpt, sflags, numElements, nullptr, nullptr, vector, list, CptElementType::real);
}
//! \brief Read/Write an ArrayRef<real>.
-static int doRealArrayRef(XDR* xd, StatePart part, int ecpt, int sflags, gmx::ArrayRef<real> vector, FILE* list)
+template<typename Enum>
+static int doRealArrayRef(XDR* xd, Enum ecpt, int sflags, gmx::ArrayRef<real> vector, FILE* list)
{
real* v_real = vector.data();
return doVectorLow<real, std::allocator<real>>(
- xd, part, ecpt, sflags, vector.size(), nullptr, &v_real, nullptr, list, CptElementType::real);
+ xd, ecpt, sflags, vector.size(), nullptr, &v_real, nullptr, list, CptElementType::real);
}
//! Convert from view of RVec to view of real.
}
//! \brief Read/Write a PaddedVector whose value_type is RVec.
-template<typename PaddedVectorOfRVecType>
-static int
-doRvecVector(XDR* xd, StatePart part, int ecpt, int sflags, PaddedVectorOfRVecType* v, int numAtoms, FILE* list)
+template<typename PaddedVectorOfRVecType, typename Enum>
+static int doRvecVector(XDR* xd, Enum ecpt, int sflags, PaddedVectorOfRVecType* v, int numAtoms, FILE* list)
{
const int numReals = numAtoms * DIM;
if (list == nullptr)
{
GMX_RELEASE_ASSERT(
- sflags & (1 << ecpt),
+ sflags & enumValueToBitMask(ecpt),
"When not listing, the flag for the entry should be set when requesting i/o");
GMX_RELEASE_ASSERT(v->size() == numAtoms, "v should have sufficient size for numAtoms");
- return doRealArrayRef(xd, part, ecpt, sflags, realArrayRefFromRVecArrayRef(makeArrayRef(*v)), list);
+ return doRealArrayRef(xd, ecpt, sflags, realArrayRefFromRVecArrayRef(makeArrayRef(*v)), list);
}
else
{
using realAllocator =
typename std::allocator_traits<typename PaddedVectorOfRVecType::allocator_type>::template rebind_alloc<real>;
return doVectorLow<real, realAllocator>(
- xd, part, ecpt, sflags, numReals, nullptr, nullptr, nullptr, list, CptElementType::real);
+ xd, ecpt, sflags, numReals, nullptr, nullptr, nullptr, list, CptElementType::real);
}
}
* but on reading it assumes that n matches the value in the checkpoint file,
* a fatal error is generated when this is not the case.
*/
-static int do_cpte_reals(XDR* xd, StatePart part, int ecpt, int sflags, int n, real** v, FILE* list)
+template<typename Enum>
+static int do_cpte_reals(XDR* xd, Enum ecpt, int sflags, int n, real** v, FILE* list)
{
return doVectorLow<real, std::allocator<real>>(
- xd, part, ecpt, sflags, n, nullptr, v, nullptr, list, CptElementType::real);
+ xd, ecpt, sflags, n, nullptr, v, nullptr, list, CptElementType::real);
}
/* This function does the same as do_cpte_reals,
* except that on reading it ignores the passed value of *n
* and stores the value read from the checkpoint file in *n.
*/
-static int do_cpte_n_reals(XDR* xd, StatePart part, int ecpt, int sflags, int* n, real** v, FILE* list)
+template<typename Enum>
+static int do_cpte_n_reals(XDR* xd, Enum ecpt, int sflags, int* n, real** v, FILE* list)
{
return doVectorLow<real, std::allocator<real>>(
- xd, part, ecpt, sflags, -1, n, v, nullptr, list, CptElementType::real);
+ xd, ecpt, sflags, -1, n, v, nullptr, list, CptElementType::real);
}
-static int do_cpte_real(XDR* xd, StatePart part, int ecpt, int sflags, real* r, FILE* list)
+template<typename Enum>
+static int do_cpte_real(XDR* xd, Enum ecpt, int sflags, real* r, FILE* list)
{
return doVectorLow<real, std::allocator<real>>(
- xd, part, ecpt, sflags, 1, nullptr, &r, nullptr, list, CptElementType::real);
+ xd, ecpt, sflags, 1, nullptr, &r, nullptr, list, CptElementType::real);
}
-static int do_cpte_ints(XDR* xd, StatePart part, int ecpt, int sflags, int n, int** v, FILE* list)
+template<typename Enum>
+static int do_cpte_ints(XDR* xd, Enum ecpt, int sflags, int n, int** v, FILE* list)
{
return doVectorLow<int, std::allocator<int>>(
- xd, part, ecpt, sflags, n, nullptr, v, nullptr, list, CptElementType::integer);
+ xd, ecpt, sflags, n, nullptr, v, nullptr, list, CptElementType::integer);
}
-static int do_cpte_int(XDR* xd, StatePart part, int ecpt, int sflags, int* i, FILE* list)
+template<typename Enum>
+static int do_cpte_int(XDR* xd, Enum ecpt, int sflags, int* i, FILE* list)
{
- return do_cpte_ints(xd, part, ecpt, sflags, 1, &i, list);
+ return do_cpte_ints(xd, ecpt, sflags, 1, &i, list);
}
-static int do_cpte_bool(XDR* xd, StatePart part, int ecpt, int sflags, bool* b, FILE* list)
+template<typename Enum>
+static int do_cpte_bool(XDR* xd, Enum ecpt, int sflags, bool* b, FILE* list)
{
int i = static_cast<int>(*b);
- int ret = do_cpte_int(xd, part, ecpt, sflags, &i, list);
+ int ret = do_cpte_int(xd, ecpt, sflags, &i, list);
*b = (i != 0);
return ret;
}
-static int do_cpte_doubles(XDR* xd, StatePart part, int ecpt, int sflags, int n, double** v, FILE* list)
+template<typename Enum>
+static int do_cpte_doubles(XDR* xd, Enum ecpt, int sflags, int n, double** v, FILE* list)
{
return doVectorLow<double, std::allocator<double>>(
- xd, part, ecpt, sflags, n, nullptr, v, nullptr, list, CptElementType::real);
+ xd, ecpt, sflags, n, nullptr, v, nullptr, list, CptElementType::real);
}
-static int do_cpte_double(XDR* xd, StatePart part, int ecpt, int sflags, double* r, FILE* list)
+template<typename Enum>
+static int do_cpte_double(XDR* xd, Enum ecpt, int sflags, double* r, FILE* list)
{
- return do_cpte_doubles(xd, part, ecpt, sflags, 1, &r, list);
+ return do_cpte_doubles(xd, ecpt, sflags, 1, &r, list);
}
-static int do_cpte_matrix(XDR* xd, StatePart part, int ecpt, int sflags, matrix v, FILE* list)
+template<typename Enum>
+static int do_cpte_matrix(XDR* xd, Enum ecpt, int sflags, matrix v, FILE* list)
{
real* vr;
int ret;
vr = &(v[0][0]);
ret = doVectorLow<real, std::allocator<real>>(
- xd, part, ecpt, sflags, DIM * DIM, nullptr, &vr, nullptr, nullptr, CptElementType::matrix3x3);
+ xd, ecpt, sflags, DIM * DIM, nullptr, &vr, nullptr, nullptr, CptElementType::matrix3x3);
if (list && ret == 0)
{
- pr_rvecs(list, 0, entryName(part, ecpt), v, DIM);
+ pr_rvecs(list, 0, enumValueToString(ecpt), v, DIM);
}
return ret;
}
-
-static int do_cpte_nmatrix(XDR* xd, StatePart part, int ecpt, int sflags, int n, real** v, FILE* list)
+template<typename Enum>
+static int do_cpte_nmatrix(XDR* xd, Enum ecpt, int sflags, int n, real** v, FILE* list)
{
int i;
int ret, reti;
for (i = 0; i < n; i++)
{
reti = doVectorLow<real, std::allocator<real>>(
- xd, part, ecpt, sflags, n, nullptr, &(v[i]), nullptr, nullptr, CptElementType::matrix3x3);
+ xd, ecpt, sflags, n, nullptr, &(v[i]), nullptr, nullptr, CptElementType::matrix3x3);
if (list && reti == 0)
{
- sprintf(name, "%s[%d]", entryName(part, ecpt), i);
+ sprintf(name, "%s[%d]", enumValueToString(ecpt), i);
pr_reals(list, 0, name, v[i], n);
}
if (reti != 0)
return ret;
}
-static int do_cpte_matrices(XDR* xd, StatePart part, int ecpt, int sflags, int n, matrix** v, FILE* list)
+template<typename Enum>
+static int do_cpte_matrices(XDR* xd, Enum ecpt, int sflags, int n, matrix** v, FILE* list)
{
bool_t res = 0;
matrix *vp, *va = nullptr;
{
gmx_fatal(FARGS,
"Count mismatch for state entry %s, code count is %d, file count is %d\n",
- entryName(part, ecpt),
+ enumValueToString(ecpt),
n,
nf);
}
- if (list || !(sflags & (1 << ecpt)))
+ if (list || !(sflags & enumValueToBitMask(ecpt)))
{
snew(va, nf);
vp = va;
}
}
ret = doVectorLow<real, std::allocator<real>>(
- xd, part, ecpt, sflags, nf * DIM * DIM, nullptr, &vr, nullptr, nullptr, CptElementType::matrix3x3);
+ xd, ecpt, sflags, nf * DIM * DIM, nullptr, &vr, nullptr, nullptr, CptElementType::matrix3x3);
for (i = 0; i < nf; i++)
{
for (j = 0; j < DIM; j++)
{
for (i = 0; i < nf; i++)
{
- pr_rvecs(list, 0, entryName(part, ecpt), vp[i], DIM);
+ pr_rvecs(list, 0, enumValueToString(ecpt), vp[i], DIM);
}
}
if (va)
}
else
{
- contents->flags_eks = 0;
- contents->flags_enh = (contents->flags_state >> (estORIRE_DTAV + 1));
+ contents->flags_eks = 0;
+ contents->flags_enh = (contents->flags_state >> (static_cast<int>(StateEntry::OrireDtav) + 1));
contents->flags_state = (contents->flags_state
- & ~((1 << (estORIRE_DTAV + 1)) | (1 << (estORIRE_DTAV + 2))
- | (1 << (estORIRE_DTAV + 3))));
+ & ~((1 << (static_cast<int>(StateEntry::OrireDtav) + 1))
+ | (1 << (static_cast<int>(StateEntry::OrireDtav) + 2))
+ | (1 << (static_cast<int>(StateEntry::OrireDtav) + 3))));
}
if (contents->file_version >= 14)
{
static int do_cpt_state(XDR* xd, int fflags, t_state* state, FILE* list)
{
- int ret = 0;
- const StatePart part = StatePart::microState;
- const int sflags = state->flags;
+ int ret = 0;
+ const int sflags = state->flags;
// If reading, state->natoms was probably just read, so
// allocations need to be managed. If writing, this won't change
// anything that matters.
+ using StateFlags = gmx::EnumerationArray<StateEntry, bool>;
state_change_natoms(state, state->natoms);
- for (int i = 0; (i < estNR && ret == 0); i++)
+ for (auto i = StateFlags::keys().begin(); (i != StateFlags::keys().end() && ret == 0); i++)
{
- if (fflags & (1 << i))
+ if (fflags & enumValueToBitMask(*i))
{
- switch (i)
+ switch (*i)
{
- case estLAMBDA:
+ case StateEntry::Lambda:
ret = doRealArrayRef(
xd,
- part,
- i,
+ *i,
sflags,
gmx::arrayRefFromArray<real>(
state->lambda.data(),
gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, real>::size()),
list);
break;
- case estFEPSTATE:
- ret = do_cpte_int(xd, part, i, sflags, &state->fep_state, list);
+ case StateEntry::FepState:
+ ret = do_cpte_int(xd, *i, sflags, &state->fep_state, list);
+ break;
+ case StateEntry::Box: ret = do_cpte_matrix(xd, *i, sflags, state->box, list); break;
+ case StateEntry::BoxRel:
+ ret = do_cpte_matrix(xd, *i, sflags, state->box_rel, list);
break;
- case estBOX: ret = do_cpte_matrix(xd, part, i, sflags, state->box, list); break;
- case estBOX_REL:
- ret = do_cpte_matrix(xd, part, i, sflags, state->box_rel, list);
+ case StateEntry::BoxV:
+ ret = do_cpte_matrix(xd, *i, sflags, state->boxv, list);
break;
- case estBOXV: ret = do_cpte_matrix(xd, part, i, sflags, state->boxv, list); break;
- case estPRES_PREV:
- ret = do_cpte_matrix(xd, part, i, sflags, state->pres_prev, list);
+ case StateEntry::PressurePrevious:
+ ret = do_cpte_matrix(xd, *i, sflags, state->pres_prev, list);
break;
- case estSVIR_PREV:
- ret = do_cpte_matrix(xd, part, i, sflags, state->svir_prev, list);
+ case StateEntry::SVirPrev:
+ ret = do_cpte_matrix(xd, *i, sflags, state->svir_prev, list);
break;
- case estFVIR_PREV:
- ret = do_cpte_matrix(xd, part, i, sflags, state->fvir_prev, list);
+ case StateEntry::FVirPrev:
+ ret = do_cpte_matrix(xd, *i, sflags, state->fvir_prev, list);
break;
- case estNH_XI:
- ret = doVector<double>(xd, part, i, sflags, &state->nosehoover_xi, list);
+ case StateEntry::Nhxi:
+ ret = doVector<double>(xd, *i, sflags, &state->nosehoover_xi, list);
break;
- case estNH_VXI:
- ret = doVector<double>(xd, part, i, sflags, &state->nosehoover_vxi, list);
+ case StateEntry::Nhvxi:
+ ret = doVector<double>(xd, *i, sflags, &state->nosehoover_vxi, list);
break;
- case estNHPRES_XI:
- ret = doVector<double>(xd, part, i, sflags, &state->nhpres_xi, list);
+ case StateEntry::Nhpresxi:
+ ret = doVector<double>(xd, *i, sflags, &state->nhpres_xi, list);
break;
- case estNHPRES_VXI:
- ret = doVector<double>(xd, part, i, sflags, &state->nhpres_vxi, list);
+ case StateEntry::Nhpresvxi:
+ ret = doVector<double>(xd, *i, sflags, &state->nhpres_vxi, list);
break;
- case estTHERM_INT:
- ret = doVector<double>(xd, part, i, sflags, &state->therm_integral, list);
+ case StateEntry::ThermInt:
+ ret = doVector<double>(xd, *i, sflags, &state->therm_integral, list);
break;
- case estBAROS_INT:
- ret = do_cpte_double(xd, part, i, sflags, &state->baros_integral, list);
+ case StateEntry::BarosInt:
+ ret = do_cpte_double(xd, *i, sflags, &state->baros_integral, list);
break;
- case estVETA: ret = do_cpte_real(xd, part, i, sflags, &state->veta, list); break;
- case estVOL0: ret = do_cpte_real(xd, part, i, sflags, &state->vol0, list); break;
- case estX:
- ret = doRvecVector(xd, part, i, sflags, &state->x, state->natoms, list);
+ case StateEntry::Veta:
+ ret = do_cpte_real(xd, *i, sflags, &state->veta, list);
break;
- case estV:
- ret = doRvecVector(xd, part, i, sflags, &state->v, state->natoms, list);
+ case StateEntry::Vol0:
+ ret = do_cpte_real(xd, *i, sflags, &state->vol0, list);
+ break;
+ case StateEntry::X:
+ ret = doRvecVector(xd, *i, sflags, &state->x, state->natoms, list);
+ break;
+ case StateEntry::V:
+ ret = doRvecVector(xd, *i, sflags, &state->v, state->natoms, list);
break;
/* The RNG entries are no longer written,
* the next 4 lines are only for reading old files.
* It's OK that three case statements fall through.
*/
- case estLD_RNG_NOTSUPPORTED:
- case estLD_RNGI_NOTSUPPORTED:
- case estMC_RNG_NOTSUPPORTED:
- case estMC_RNGI_NOTSUPPORTED:
- ret = do_cpte_ints(xd, part, i, sflags, 0, nullptr, list);
+ case StateEntry::LDRngNotSupported:
+ case StateEntry::LDRngINotSupported:
+ case StateEntry::MCRngNotSupported:
+ case StateEntry::MCRngINotSupported:
+ ret = do_cpte_ints(xd, *i, sflags, 0, nullptr, list);
break;
- case estDISRE_INITF:
- ret = do_cpte_real(xd, part, i, sflags, &state->hist.disre_initf, list);
+ case StateEntry::DisreInitF:
+ ret = do_cpte_real(xd, *i, sflags, &state->hist.disre_initf, list);
break;
- case estDISRE_RM3TAV:
+ case StateEntry::DisreRm3Tav:
ret = do_cpte_n_reals(
- xd, part, i, sflags, &state->hist.ndisrepairs, &state->hist.disre_rm3tav, list);
+ xd, *i, sflags, &state->hist.ndisrepairs, &state->hist.disre_rm3tav, list);
break;
- case estORIRE_INITF:
- ret = do_cpte_real(xd, part, i, sflags, &state->hist.orire_initf, list);
+ case StateEntry::OrireInitF:
+ ret = do_cpte_real(xd, *i, sflags, &state->hist.orire_initf, list);
break;
- case estORIRE_DTAV:
+ case StateEntry::OrireDtav:
ret = do_cpte_n_reals(
- xd, part, i, sflags, &state->hist.norire_Dtav, &state->hist.orire_Dtav, list);
+ xd, *i, sflags, &state->hist.norire_Dtav, &state->hist.orire_Dtav, list);
break;
- case estPULLCOMPREVSTEP:
- ret = doVector<double>(xd, part, i, sflags, &state->pull_com_prev_step, list);
+ case StateEntry::PullComPrevStep:
+ ret = doVector<double>(xd, *i, sflags, &state->pull_com_prev_step, list);
break;
default:
gmx_fatal(FARGS,
"Unknown state entry %d\n"
"You are reading a checkpoint file written by different code, which "
"is not supported",
- i);
+ enumValueToBitMask(*i));
}
}
}
{
int ret = 0;
- const StatePart part = StatePart::kineticEnergy;
- for (int i = 0; (i < eeksNR && ret == 0); i++)
+ using StateFlags = gmx::EnumerationArray<StateKineticEntry, bool>;
+ for (auto i = StateFlags::keys().begin(); (i != StateFlags::keys().end() && ret == 0); i++)
{
- if (fflags & (1 << i))
+ if (fflags & enumValueToBitMask(*i))
{
- switch (i)
+ switch (*i)
{
- case eeksEKIN_N:
- ret = do_cpte_int(xd, part, i, fflags, &ekins->ekin_n, list);
+ case StateKineticEntry::EkinNumber:
+ ret = do_cpte_int(xd, *i, fflags, &ekins->ekin_n, list);
break;
- case eeksEKINH:
- ret = do_cpte_matrices(xd, part, i, fflags, ekins->ekin_n, &ekins->ekinh, list);
+ case StateKineticEntry::EkinHalfStep:
+ ret = do_cpte_matrices(xd, *i, fflags, ekins->ekin_n, &ekins->ekinh, list);
break;
- case eeksEKINF:
- ret = do_cpte_matrices(xd, part, i, fflags, ekins->ekin_n, &ekins->ekinf, list);
+ case StateKineticEntry::EkinFullStep:
+ ret = do_cpte_matrices(xd, *i, fflags, ekins->ekin_n, &ekins->ekinf, list);
break;
- case eeksEKINO:
- ret = do_cpte_matrices(xd, part, i, fflags, ekins->ekin_n, &ekins->ekinh_old, list);
+ case StateKineticEntry::EkinHalfStepOld:
+ ret = do_cpte_matrices(xd, *i, fflags, ekins->ekin_n, &ekins->ekinh_old, list);
break;
- case eeksEKINTOTAL:
- ret = do_cpte_matrix(xd, part, i, fflags, ekins->ekin_total, list);
+ case StateKineticEntry::EkinTotal:
+ ret = do_cpte_matrix(xd, *i, fflags, ekins->ekin_total, list);
break;
- case eeksEKINSCALEF:
- ret = doVector<double>(xd, part, i, fflags, &ekins->ekinscalef_nhc, list);
+ case StateKineticEntry::EkinNoseHooverScaleFullStep:
+ ret = doVector<double>(xd, *i, fflags, &ekins->ekinscalef_nhc, list);
break;
- case eeksVSCALE:
- ret = doVector<double>(xd, part, i, fflags, &ekins->vscale_nhc, list);
+ case StateKineticEntry::VelocityScale:
+ ret = doVector<double>(xd, *i, fflags, &ekins->vscale_nhc, list);
break;
- case eeksEKINSCALEH:
- ret = doVector<double>(xd, part, i, fflags, &ekins->ekinscaleh_nhc, list);
+ case StateKineticEntry::EkinNoseHooverScaleHalfStep:
+ ret = doVector<double>(xd, *i, fflags, &ekins->ekinscaleh_nhc, list);
break;
- case eeksDEKINDL:
- ret = do_cpte_real(xd, part, i, fflags, &ekins->dekindl, list);
+ case StateKineticEntry::DEkinDLambda:
+ ret = do_cpte_real(xd, *i, fflags, &ekins->dekindl, list);
+ break;
+ case StateKineticEntry::Mvcos:
+ ret = do_cpte_real(xd, *i, fflags, &ekins->mvcos, list);
break;
- case eeksMVCOS: ret = do_cpte_real(xd, part, i, fflags, &ekins->mvcos, list); break;
default:
gmx_fatal(FARGS,
"Unknown ekin data state entry %d\n"
"You are probably reading a new checkpoint file with old code",
- i);
+ enumValueToBitMask(*i));
}
}
}
}
delta_h_history_t* deltaH = enerhist->deltaHForeignLambdas.get();
- const StatePart part = StatePart::energyHistory;
- for (int i = 0; (i < eenhNR && ret == 0); i++)
+ using StateFlags = gmx::EnumerationArray<StateEnergyEntry, bool>;
+ for (auto i = StateFlags::keys().begin(); (i != StateFlags::keys().end() && ret == 0); i++)
{
- if (fflags & (1 << i))
+ if (fflags & enumValueToBitMask(*i))
{
- switch (i)
+ switch (*i)
{
- case eenhENERGY_N:
- ret = do_cpte_int(xd, part, i, fflags, &energyHistoryNumEnergies, list);
+ case StateEnergyEntry::N:
+ ret = do_cpte_int(xd, *i, fflags, &energyHistoryNumEnergies, list);
break;
- case eenhENERGY_AVER:
- ret = doVector<double>(xd, part, i, fflags, &enerhist->ener_ave, list);
+ case StateEnergyEntry::Aver:
+ ret = doVector<double>(xd, *i, fflags, &enerhist->ener_ave, list);
break;
- case eenhENERGY_SUM:
- ret = doVector<double>(xd, part, i, fflags, &enerhist->ener_sum, list);
+ case StateEnergyEntry::Sum:
+ ret = doVector<double>(xd, *i, fflags, &enerhist->ener_sum, list);
break;
- case eenhENERGY_NSUM:
- do_cpt_step_err(xd, eenh_names[i], &enerhist->nsum, list);
+ case StateEnergyEntry::NumSum:
+ do_cpt_step_err(xd, enumValueToString(*i), &enerhist->nsum, list);
break;
- case eenhENERGY_SUM_SIM:
- ret = doVector<double>(xd, part, i, fflags, &enerhist->ener_sum_sim, list);
+ case StateEnergyEntry::SumSim:
+ ret = doVector<double>(xd, *i, fflags, &enerhist->ener_sum_sim, list);
break;
- case eenhENERGY_NSUM_SIM:
- do_cpt_step_err(xd, eenh_names[i], &enerhist->nsum_sim, list);
+ case StateEnergyEntry::NumSumSim:
+ do_cpt_step_err(xd, enumValueToString(*i), &enerhist->nsum_sim, list);
break;
- case eenhENERGY_NSTEPS:
- do_cpt_step_err(xd, eenh_names[i], &enerhist->nsteps, list);
+ case StateEnergyEntry::NumSteps:
+ do_cpt_step_err(xd, enumValueToString(*i), &enerhist->nsteps, list);
break;
- case eenhENERGY_NSTEPS_SIM:
- do_cpt_step_err(xd, eenh_names[i], &enerhist->nsteps_sim, list);
+ case StateEnergyEntry::NumStepsSim:
+ do_cpt_step_err(xd, enumValueToString(*i), &enerhist->nsteps_sim, list);
break;
- case eenhENERGY_DELTA_H_NN:
+ case StateEnergyEntry::DeltaHNN:
{
int numDeltaH = 0;
if (!bRead && deltaH != nullptr)
{
numDeltaH = deltaH->dh.size();
}
- do_cpt_int_err(xd, eenh_names[i], &numDeltaH, list);
+ do_cpt_int_err(xd, enumValueToString(*i), &numDeltaH, list);
if (bRead)
{
if (deltaH == nullptr)
}
break;
}
- case eenhENERGY_DELTA_H_LIST:
+ case StateEnergyEntry::DeltaHList:
for (auto dh : deltaH->dh)
{
- ret = doVector<real>(xd, part, i, fflags, &dh, list);
+ ret = doVector<real>(xd, *i, fflags, &dh, list);
}
break;
- case eenhENERGY_DELTA_H_STARTTIME:
- ret = do_cpte_double(xd, part, i, fflags, &(deltaH->start_time), list);
+ case StateEnergyEntry::DeltaHStartTime:
+ ret = do_cpte_double(xd, *i, fflags, &(deltaH->start_time), list);
break;
- case eenhENERGY_DELTA_H_STARTLAMBDA:
- ret = do_cpte_double(xd, part, i, fflags, &(deltaH->start_lambda), list);
+ case StateEnergyEntry::DeltaHStartLambda:
+ ret = do_cpte_double(xd, *i, fflags, &(deltaH->start_lambda), list);
break;
default:
gmx_fatal(FARGS,
"Unknown energy history entry %d\n"
"You are probably reading a new checkpoint file with old code",
- i);
+ enumValueToBitMask(*i));
}
}
}
- if ((fflags & (1 << eenhENERGY_SUM)) && !(fflags & (1 << eenhENERGY_SUM_SIM)))
+ if ((fflags & enumValueToBitMask(StateEnergyEntry::Sum))
+ && !(fflags & enumValueToBitMask(StateEnergyEntry::SumSim)))
{
/* Assume we have an old file format and copy sum to sum_sim */
enerhist->ener_sum_sim = enerhist->ener_sum;
}
- if ((fflags & (1 << eenhENERGY_NSUM)) && !(fflags & (1 << eenhENERGY_NSTEPS)))
+ if ((fflags & enumValueToBitMask(StateEnergyEntry::NumSum))
+ && !(fflags & enumValueToBitMask(StateEnergyEntry::NumSteps)))
{
/* Assume we have an old file format and copy nsum to nsteps */
enerhist->nsteps = enerhist->nsum;
}
- if ((fflags & (1 << eenhENERGY_NSUM_SIM)) && !(fflags & (1 << eenhENERGY_NSTEPS_SIM)))
+ if ((fflags & enumValueToBitMask(StateEnergyEntry::NumSumSim))
+ && !(fflags & enumValueToBitMask(StateEnergyEntry::NumStepsSim)))
{
/* Assume we have an old file format and copy nsum to nsteps */
enerhist->nsteps_sim = enerhist->nsum_sim;
return ret;
}
-static int doCptPullCoordHist(XDR* xd, PullCoordinateHistory* pullCoordHist, const StatePart part, FILE* list)
+static int doCptPullCoordHist(XDR* xd, PullCoordinateHistory* pullCoordHist, FILE* list)
{
int ret = 0;
int flags = 0;
- flags |= ((1 << epullcoordh_VALUE_REF_SUM) | (1 << epullcoordh_VALUE_SUM)
- | (1 << epullcoordh_DR01_SUM) | (1 << epullcoordh_DR23_SUM)
- | (1 << epullcoordh_DR45_SUM) | (1 << epullcoordh_FSCAL_SUM));
+ flags |= (enumValueToBitMask(StatePullCoordEntry::ValueReferenceSum)
+ | enumValueToBitMask(StatePullCoordEntry::ValueSum)
+ | enumValueToBitMask(StatePullCoordEntry::DR01Sum)
+ | enumValueToBitMask(StatePullCoordEntry::DR23Sum)
+ | enumValueToBitMask(StatePullCoordEntry::DR45Sum)
+ | enumValueToBitMask(StatePullCoordEntry::FScalarSum));
- for (int i = 0; i < epullcoordh_NR && ret == 0; i++)
+ using StateFlags = gmx::EnumerationArray<StatePullCoordEntry, bool>;
+ for (auto i = StateFlags::keys().begin(); (i != StateFlags::keys().end() && ret == 0); i++)
{
- switch (i)
+ switch (*i)
{
- case epullcoordh_VALUE_REF_SUM:
- ret = do_cpte_double(xd, part, i, flags, &(pullCoordHist->valueRef), list);
+ case StatePullCoordEntry::ValueReferenceSum:
+ ret = do_cpte_double(xd, *i, flags, &(pullCoordHist->valueRef), list);
break;
- case epullcoordh_VALUE_SUM:
- ret = do_cpte_double(xd, part, i, flags, &(pullCoordHist->value), list);
+ case StatePullCoordEntry::ValueSum:
+ ret = do_cpte_double(xd, *i, flags, &(pullCoordHist->value), list);
break;
- case epullcoordh_DR01_SUM:
+ case StatePullCoordEntry::DR01Sum:
for (int j = 0; j < DIM && ret == 0; j++)
{
- ret = do_cpte_double(xd, part, i, flags, &(pullCoordHist->dr01[j]), list);
+ ret = do_cpte_double(xd, *i, flags, &(pullCoordHist->dr01[j]), list);
}
break;
- case epullcoordh_DR23_SUM:
+ case StatePullCoordEntry::DR23Sum:
for (int j = 0; j < DIM && ret == 0; j++)
{
- ret = do_cpte_double(xd, part, i, flags, &(pullCoordHist->dr23[j]), list);
+ ret = do_cpte_double(xd, *i, flags, &(pullCoordHist->dr23[j]), list);
}
break;
- case epullcoordh_DR45_SUM:
+ case StatePullCoordEntry::DR45Sum:
for (int j = 0; j < DIM && ret == 0; j++)
{
- ret = do_cpte_double(xd, part, i, flags, &(pullCoordHist->dr45[j]), list);
+ ret = do_cpte_double(xd, *i, flags, &(pullCoordHist->dr45[j]), list);
}
break;
- case epullcoordh_FSCAL_SUM:
- ret = do_cpte_double(xd, part, i, flags, &(pullCoordHist->scalarForce), list);
+ case StatePullCoordEntry::FScalarSum:
+ ret = do_cpte_double(xd, *i, flags, &(pullCoordHist->scalarForce), list);
break;
- case epullcoordh_DYNAX_SUM:
+ case StatePullCoordEntry::DynaxSum:
for (int j = 0; j < DIM && ret == 0; j++)
{
- ret = do_cpte_double(xd, part, i, flags, &(pullCoordHist->dynaX[j]), list);
+ ret = do_cpte_double(xd, *i, flags, &(pullCoordHist->dynaX[j]), list);
}
break;
+ default:
+ gmx_fatal(FARGS, "Unhandled StatePullCoordEntry enum value: %d", enumValueToBitMask(*i));
}
}
return ret;
}
-static int doCptPullGroupHist(XDR* xd, PullGroupHistory* pullGroupHist, const StatePart part, FILE* list)
+static int doCptPullGroupHist(XDR* xd, PullGroupHistory* pullGroupHist, FILE* list)
{
int ret = 0;
int flags = 0;
- flags |= ((1 << epullgrouph_X_SUM));
+ flags |= (enumValueToBitMask(StatePullGroupEntry::XSum));
- for (int i = 0; i < epullgrouph_NR; i++)
+ using StateFlags = gmx::EnumerationArray<StatePullGroupEntry, bool>;
+ for (auto i = StateFlags::keys().begin(); (i != StateFlags::keys().end() && ret == 0); i++)
{
- switch (i)
+ switch (*i)
{
- case epullgrouph_X_SUM:
+ case StatePullGroupEntry::XSum:
for (int j = 0; j < DIM && ret == 0; j++)
{
- ret = do_cpte_double(xd, part, i, flags, &(pullGroupHist->x[j]), list);
+ ret = do_cpte_double(xd, *i, flags, &(pullGroupHist->x[j]), list);
}
break;
+ default: gmx_fatal(FARGS, "Unhandled pull group state entry");
}
}
}
-static int doCptPullHist(XDR* xd, gmx_bool bRead, int fflags, PullHistory* pullHist, const StatePart part, FILE* list)
+static int doCptPullHist(XDR* xd, gmx_bool bRead, int fflags, PullHistory* pullHist, FILE* list)
{
int ret = 0;
int pullHistoryNumCoordinates = 0;
GMX_RELEASE_ASSERT(fflags == 0, "Without pull history, all flags should be off");
}
- for (int i = 0; (i < epullhNR && ret == 0); i++)
+ using StateFlags = gmx::EnumerationArray<StatePullEntry, bool>;
+ for (auto i = StateFlags::keys().begin(); (i != StateFlags::keys().end() && ret == 0); i++)
{
- if (fflags & (1 << i))
+ if (fflags & (1 << enumValueToBitMask(*i)))
{
- switch (i)
+ switch (*i)
{
- case epullhPULL_NUMCOORDINATES:
- ret = do_cpte_int(xd, part, i, fflags, &pullHistoryNumCoordinates, list);
+ case StatePullEntry::NumCoordinates:
+ ret = do_cpte_int(xd, *i, fflags, &pullHistoryNumCoordinates, list);
break;
- case epullhPULL_NUMGROUPS:
- do_cpt_int_err(xd, eenh_names[i], &pullHistoryNumGroups, list);
+ case StatePullEntry::NumGroups:
+ do_cpt_int_err(xd, enumValueToString(*i), &pullHistoryNumGroups, list);
break;
- case epullhPULL_NUMVALUESINXSUM:
- do_cpt_int_err(xd, eenh_names[i], &pullHist->numValuesInXSum, list);
+ case StatePullEntry::NumValuesInXSum:
+ do_cpt_int_err(xd, enumValueToString(*i), &pullHist->numValuesInXSum, list);
break;
- case epullhPULL_NUMVALUESINFSUM:
- do_cpt_int_err(xd, eenh_names[i], &pullHist->numValuesInFSum, list);
+ case StatePullEntry::NumValuesInFSum:
+ do_cpt_int_err(xd, enumValueToString(*i), &pullHist->numValuesInFSum, list);
break;
default:
gmx_fatal(FARGS,
"Unknown pull history entry %d\n"
"You are probably reading a new checkpoint file with old code",
- i);
+ enumValueToBitMask(*i));
}
}
}
{
for (size_t i = 0; i < pullHist->pullCoordinateSums.size() && ret == 0; i++)
{
- ret = doCptPullCoordHist(xd, &(pullHist->pullCoordinateSums[i]), part, list);
+ ret = doCptPullCoordHist(xd, &(pullHist->pullCoordinateSums[i]), list);
}
for (size_t i = 0; i < pullHist->pullGroupSums.size() && ret == 0; i++)
{
- ret = doCptPullGroupHist(xd, &(pullHist->pullGroupSums[i]), part, list);
+ ret = doCptPullGroupHist(xd, &(pullHist->pullGroupSums[i]), list);
}
}
}
df_history_t* dfhist = *dfhistPtr;
- const StatePart part = StatePart::freeEnergyHistory;
- for (int i = 0; (i < edfhNR && ret == 0); i++)
+ using StateFlags = gmx::EnumerationArray<StateFepEntry, bool>;
+ for (auto i = StateFlags::keys().begin(); (i != StateFlags::keys().end() && ret == 0); i++)
{
- if (fflags & (1 << i))
+ if (fflags & enumValueToBitMask(*i))
{
- switch (i)
+ switch (*i)
{
- case edfhBEQUIL:
- ret = do_cpte_bool(xd, part, i, fflags, &dfhist->bEquil, list);
+ case StateFepEntry::IsEquilibrated:
+ ret = do_cpte_bool(xd, *i, fflags, &dfhist->bEquil, list);
break;
- case edfhNATLAMBDA:
- ret = do_cpte_ints(xd, part, i, fflags, nlambda, &dfhist->n_at_lam, list);
+ case StateFepEntry::NumAtLambda:
+ ret = do_cpte_ints(xd, *i, fflags, nlambda, &dfhist->n_at_lam, list);
break;
- case edfhWLHISTO:
- ret = do_cpte_reals(xd, part, i, fflags, nlambda, &dfhist->wl_histo, list);
+ case StateFepEntry::WangLandauHistogram:
+ ret = do_cpte_reals(xd, *i, fflags, nlambda, &dfhist->wl_histo, list);
break;
- case edfhWLDELTA:
- ret = do_cpte_real(xd, part, i, fflags, &dfhist->wl_delta, list);
+ case StateFepEntry::WangLandauDelta:
+ ret = do_cpte_real(xd, *i, fflags, &dfhist->wl_delta, list);
break;
- case edfhSUMWEIGHTS:
- ret = do_cpte_reals(xd, part, i, fflags, nlambda, &dfhist->sum_weights, list);
+ case StateFepEntry::SumWeights:
+ ret = do_cpte_reals(xd, *i, fflags, nlambda, &dfhist->sum_weights, list);
break;
- case edfhSUMDG:
- ret = do_cpte_reals(xd, part, i, fflags, nlambda, &dfhist->sum_dg, list);
+ case StateFepEntry::SumDG:
+ ret = do_cpte_reals(xd, *i, fflags, nlambda, &dfhist->sum_dg, list);
break;
- case edfhSUMMINVAR:
- ret = do_cpte_reals(xd, part, i, fflags, nlambda, &dfhist->sum_minvar, list);
+ case StateFepEntry::SumMinVar:
+ ret = do_cpte_reals(xd, *i, fflags, nlambda, &dfhist->sum_minvar, list);
break;
- case edfhSUMVAR:
- ret = do_cpte_reals(xd, part, i, fflags, nlambda, &dfhist->sum_variance, list);
+ case StateFepEntry::SumVar:
+ ret = do_cpte_reals(xd, *i, fflags, nlambda, &dfhist->sum_variance, list);
break;
- case edfhACCUMP:
- ret = do_cpte_nmatrix(xd, part, i, fflags, nlambda, dfhist->accum_p, list);
+ case StateFepEntry::Accump:
+ ret = do_cpte_nmatrix(xd, *i, fflags, nlambda, dfhist->accum_p, list);
break;
- case edfhACCUMM:
- ret = do_cpte_nmatrix(xd, part, i, fflags, nlambda, dfhist->accum_m, list);
+ case StateFepEntry::Accumm:
+ ret = do_cpte_nmatrix(xd, *i, fflags, nlambda, dfhist->accum_m, list);
break;
- case edfhACCUMP2:
- ret = do_cpte_nmatrix(xd, part, i, fflags, nlambda, dfhist->accum_p2, list);
+ case StateFepEntry::Accump2:
+ ret = do_cpte_nmatrix(xd, *i, fflags, nlambda, dfhist->accum_p2, list);
break;
- case edfhACCUMM2:
- ret = do_cpte_nmatrix(xd, part, i, fflags, nlambda, dfhist->accum_m2, list);
+ case StateFepEntry::Accumm2:
+ ret = do_cpte_nmatrix(xd, *i, fflags, nlambda, dfhist->accum_m2, list);
break;
- case edfhTIJ:
- ret = do_cpte_nmatrix(xd, part, i, fflags, nlambda, dfhist->Tij, list);
+ case StateFepEntry::Tij:
+ ret = do_cpte_nmatrix(xd, *i, fflags, nlambda, dfhist->Tij, list);
break;
- case edfhTIJEMP:
- ret = do_cpte_nmatrix(xd, part, i, fflags, nlambda, dfhist->Tij_empirical, list);
+ case StateFepEntry::TijEmp:
+ ret = do_cpte_nmatrix(xd, *i, fflags, nlambda, dfhist->Tij_empirical, list);
break;
default:
gmx_fatal(FARGS,
"Unknown df history entry %d\n"
"You are probably reading a new checkpoint file with old code",
- i);
+ enumValueToBitMask(*i));
}
}
}
gmx_unused int fflags,
gmx::CorrelationGridHistory* corrGrid,
FILE* list,
- int eawhh)
+ StateAwhEntry eawhh)
{
int ret = 0;
- do_cpt_int_err(xd, eawhh_names[eawhh], &(corrGrid->numCorrelationTensors), list);
- do_cpt_int_err(xd, eawhh_names[eawhh], &(corrGrid->tensorSize), list);
- do_cpt_int_err(xd, eawhh_names[eawhh], &(corrGrid->blockDataListSize), list);
+ do_cpt_int_err(xd, enumValueToString(eawhh), &(corrGrid->numCorrelationTensors), list);
+ do_cpt_int_err(xd, enumValueToString(eawhh), &(corrGrid->tensorSize), list);
+ do_cpt_int_err(xd, enumValueToString(eawhh), &(corrGrid->blockDataListSize), list);
if (bRead)
{
for (gmx::CorrelationBlockDataHistory& blockData : corrGrid->blockDataBuffer)
{
- do_cpt_double_err(xd, eawhh_names[eawhh], &(blockData.blockSumWeight), list);
- do_cpt_double_err(xd, eawhh_names[eawhh], &(blockData.blockSumSquareWeight), list);
- do_cpt_double_err(xd, eawhh_names[eawhh], &(blockData.blockSumWeightX), list);
- do_cpt_double_err(xd, eawhh_names[eawhh], &(blockData.blockSumWeightY), list);
- do_cpt_double_err(xd, eawhh_names[eawhh], &(blockData.sumOverBlocksSquareBlockWeight), list);
- do_cpt_double_err(xd, eawhh_names[eawhh], &(blockData.sumOverBlocksBlockSquareWeight), list);
- do_cpt_double_err(xd, eawhh_names[eawhh], &(blockData.sumOverBlocksBlockWeightBlockWeightX), list);
- do_cpt_double_err(xd, eawhh_names[eawhh], &(blockData.sumOverBlocksBlockWeightBlockWeightY), list);
- do_cpt_double_err(xd, eawhh_names[eawhh], &(blockData.blockLength), list);
- do_cpt_int_err(xd, eawhh_names[eawhh], &(blockData.previousBlockIndex), list);
- do_cpt_double_err(xd, eawhh_names[eawhh], &(blockData.correlationIntegral), list);
+ do_cpt_double_err(xd, enumValueToString(eawhh), &(blockData.blockSumWeight), list);
+ do_cpt_double_err(xd, enumValueToString(eawhh), &(blockData.blockSumSquareWeight), list);
+ do_cpt_double_err(xd, enumValueToString(eawhh), &(blockData.blockSumWeightX), list);
+ do_cpt_double_err(xd, enumValueToString(eawhh), &(blockData.blockSumWeightY), list);
+ do_cpt_double_err(xd, enumValueToString(eawhh), &(blockData.sumOverBlocksSquareBlockWeight), list);
+ do_cpt_double_err(xd, enumValueToString(eawhh), &(blockData.sumOverBlocksBlockSquareWeight), list);
+ do_cpt_double_err(
+ xd, enumValueToString(eawhh), &(blockData.sumOverBlocksBlockWeightBlockWeightX), list);
+ do_cpt_double_err(
+ xd, enumValueToString(eawhh), &(blockData.sumOverBlocksBlockWeightBlockWeightY), list);
+ do_cpt_double_err(xd, enumValueToString(eawhh), &(blockData.blockLength), list);
+ do_cpt_int_err(xd, enumValueToString(eawhh), &(blockData.previousBlockIndex), list);
+ do_cpt_double_err(xd, enumValueToString(eawhh), &(blockData.correlationIntegral), list);
}
return ret;
int ret = 0;
gmx::AwhBiasStateHistory* state = &biasHistory->state;
- for (int i = 0; (i < eawhhNR && ret == 0); i++)
+ using StateFlags = gmx::EnumerationArray<StateAwhEntry, bool>;
+ for (auto i = StateFlags::keys().begin(); (i != StateFlags::keys().end() && ret == 0); i++)
{
- if (fflags & (1 << i))
+ if (fflags & enumValueToBitMask(*i))
{
- switch (i)
+ switch (*i)
{
- case eawhhIN_INITIAL:
- do_cpt_bool_err(xd, eawhh_names[i], &state->in_initial, list);
+ case StateAwhEntry::InInitial:
+ do_cpt_bool_err(xd, enumValueToString(*i), &state->in_initial, list);
break;
- case eawhhEQUILIBRATEHISTOGRAM:
- do_cpt_bool_err(xd, eawhh_names[i], &state->equilibrateHistogram, list);
+ case StateAwhEntry::EquilibrateHistogram:
+ do_cpt_bool_err(xd, enumValueToString(*i), &state->equilibrateHistogram, list);
break;
- case eawhhHISTSIZE:
- do_cpt_double_err(xd, eawhh_names[i], &state->histSize, list);
+ case StateAwhEntry::HistogramSize:
+ do_cpt_double_err(xd, enumValueToString(*i), &state->histSize, list);
break;
- case eawhhNPOINTS:
+ case StateAwhEntry::NumPoints:
{
int numPoints;
if (!bRead)
{
numPoints = biasHistory->pointState.size();
}
- do_cpt_int_err(xd, eawhh_names[i], &numPoints, list);
+ do_cpt_int_err(xd, enumValueToString(*i), &numPoints, list);
if (bRead)
{
biasHistory->pointState.resize(numPoints);
}
}
break;
- case eawhhCOORDPOINT:
+ case StateAwhEntry::CoordPoint:
for (auto& psh : biasHistory->pointState)
{
- do_cpt_double_err(xd, eawhh_names[i], &psh.target, list);
- do_cpt_double_err(xd, eawhh_names[i], &psh.free_energy, list);
- do_cpt_double_err(xd, eawhh_names[i], &psh.bias, list);
- do_cpt_double_err(xd, eawhh_names[i], &psh.weightsum_iteration, list);
- do_cpt_double_err(xd, eawhh_names[i], &psh.weightsum_covering, list);
- do_cpt_double_err(xd, eawhh_names[i], &psh.weightsum_tot, list);
- do_cpt_double_err(xd, eawhh_names[i], &psh.weightsum_ref, list);
- do_cpt_step_err(xd, eawhh_names[i], &psh.last_update_index, list);
- do_cpt_double_err(xd, eawhh_names[i], &psh.log_pmfsum, list);
- do_cpt_double_err(xd, eawhh_names[i], &psh.visits_iteration, list);
- do_cpt_double_err(xd, eawhh_names[i], &psh.visits_tot, list);
+ do_cpt_double_err(xd, enumValueToString(*i), &psh.target, list);
+ do_cpt_double_err(xd, enumValueToString(*i), &psh.free_energy, list);
+ do_cpt_double_err(xd, enumValueToString(*i), &psh.bias, list);
+ do_cpt_double_err(xd, enumValueToString(*i), &psh.weightsum_iteration, list);
+ do_cpt_double_err(xd, enumValueToString(*i), &psh.weightsum_covering, list);
+ do_cpt_double_err(xd, enumValueToString(*i), &psh.weightsum_tot, list);
+ do_cpt_double_err(xd, enumValueToString(*i), &psh.weightsum_ref, list);
+ do_cpt_step_err(xd, enumValueToString(*i), &psh.last_update_index, list);
+ do_cpt_double_err(xd, enumValueToString(*i), &psh.log_pmfsum, list);
+ do_cpt_double_err(xd, enumValueToString(*i), &psh.visits_iteration, list);
+ do_cpt_double_err(xd, enumValueToString(*i), &psh.visits_tot, list);
}
break;
- case eawhhUMBRELLAGRIDPOINT:
- do_cpt_int_err(xd, eawhh_names[i], &(state->umbrellaGridpoint), list);
+ case StateAwhEntry::UmbrellaGridPoint:
+ do_cpt_int_err(xd, enumValueToString(*i), &(state->umbrellaGridpoint), list);
break;
- case eawhhUPDATELIST:
- do_cpt_int_err(xd, eawhh_names[i], &(state->origin_index_updatelist), list);
- do_cpt_int_err(xd, eawhh_names[i], &(state->end_index_updatelist), list);
+ case StateAwhEntry::UpdateList:
+ do_cpt_int_err(xd, enumValueToString(*i), &(state->origin_index_updatelist), list);
+ do_cpt_int_err(xd, enumValueToString(*i), &(state->end_index_updatelist), list);
break;
- case eawhhLOGSCALEDSAMPLEWEIGHT:
- do_cpt_double_err(xd, eawhh_names[i], &(state->logScaledSampleWeight), list);
- do_cpt_double_err(xd, eawhh_names[i], &(state->maxLogScaledSampleWeight), list);
+ case StateAwhEntry::LogScaledSampleWeight:
+ do_cpt_double_err(xd, enumValueToString(*i), &(state->logScaledSampleWeight), list);
+ do_cpt_double_err(xd, enumValueToString(*i), &(state->maxLogScaledSampleWeight), list);
break;
- case eawhhNUMUPDATES:
- do_cpt_step_err(xd, eawhh_names[i], &(state->numUpdates), list);
+ case StateAwhEntry::NumUpdates:
+ do_cpt_step_err(xd, enumValueToString(*i), &(state->numUpdates), list);
break;
- case eawhhFORCECORRELATIONGRID:
+ case StateAwhEntry::ForceCorrelationGrid:
ret = do_cpt_correlation_grid(
- xd, bRead, fflags, &biasHistory->forceCorrelationGrid, list, i);
+ xd, bRead, fflags, &biasHistory->forceCorrelationGrid, list, *i);
break;
- default: gmx_fatal(FARGS, "Unknown awh history entry %d\n", i);
+ default: gmx_fatal(FARGS, "Unknown awh history entry %d\n", enumValueToBitMask(*i));
}
}
}
headerContents.flags_eks = 0;
if (state->ekinstate.bUpToDate)
{
- headerContents.flags_eks = ((1 << eeksEKIN_N) | (1 << eeksEKINH) | (1 << eeksEKINF)
- | (1 << eeksEKINO) | (1 << eeksEKINSCALEF) | (1 << eeksEKINSCALEH)
- | (1 << eeksVSCALE) | (1 << eeksDEKINDL) | (1 << eeksMVCOS));
+ headerContents.flags_eks = (enumValueToBitMask(StateKineticEntry::EkinNumber)
+ | enumValueToBitMask(StateKineticEntry::EkinHalfStep)
+ | enumValueToBitMask(StateKineticEntry::EkinFullStep)
+ | enumValueToBitMask(StateKineticEntry::EkinHalfStepOld)
+ | enumValueToBitMask(StateKineticEntry::EkinNoseHooverScaleFullStep)
+ | enumValueToBitMask(StateKineticEntry::EkinNoseHooverScaleHalfStep)
+ | enumValueToBitMask(StateKineticEntry::VelocityScale)
+ | enumValueToBitMask(StateKineticEntry::DEkinDLambda)
+ | enumValueToBitMask(StateKineticEntry::Mvcos));
}
headerContents.isModularSimulatorCheckpoint = !modularSimulatorCheckpointData->empty();
headerContents.flags_enh = 0;
if (enerhist != nullptr && (enerhist->nsum > 0 || enerhist->nsum_sim > 0))
{
- headerContents.flags_enh |=
- (1 << eenhENERGY_N) | (1 << eenhENERGY_NSTEPS) | (1 << eenhENERGY_NSTEPS_SIM);
+ headerContents.flags_enh |= enumValueToBitMask(StateEnergyEntry::N)
+ | enumValueToBitMask(StateEnergyEntry::NumSteps)
+ | enumValueToBitMask(StateEnergyEntry::NumStepsSim);
if (enerhist->nsum > 0)
{
- headerContents.flags_enh |=
- ((1 << eenhENERGY_AVER) | (1 << eenhENERGY_SUM) | (1 << eenhENERGY_NSUM));
+ headerContents.flags_enh |= (enumValueToBitMask(StateEnergyEntry::Aver)
+ | enumValueToBitMask(StateEnergyEntry::Sum)
+ | enumValueToBitMask(StateEnergyEntry::NumSum));
}
if (enerhist->nsum_sim > 0)
{
- headerContents.flags_enh |= ((1 << eenhENERGY_SUM_SIM) | (1 << eenhENERGY_NSUM_SIM));
+ headerContents.flags_enh |= (enumValueToBitMask(StateEnergyEntry::SumSim)
+ | enumValueToBitMask(StateEnergyEntry::NumSumSim));
}
if (enerhist->deltaHForeignLambdas != nullptr)
{
- headerContents.flags_enh |=
- ((1 << eenhENERGY_DELTA_H_NN) | (1 << eenhENERGY_DELTA_H_LIST)
- | (1 << eenhENERGY_DELTA_H_STARTTIME) | (1 << eenhENERGY_DELTA_H_STARTLAMBDA));
+ headerContents.flags_enh |= (enumValueToBitMask(StateEnergyEntry::DeltaHNN)
+ | enumValueToBitMask(StateEnergyEntry::DeltaHList)
+ | enumValueToBitMask(StateEnergyEntry::DeltaHStartTime)
+ | enumValueToBitMask(StateEnergyEntry::DeltaHStartLambda));
}
}
headerContents.flagsPullHistory = 0;
if (pullHist != nullptr && (pullHist->numValuesInXSum > 0 || pullHist->numValuesInFSum > 0))
{
- headerContents.flagsPullHistory |= (1 << epullhPULL_NUMCOORDINATES);
- headerContents.flagsPullHistory |= ((1 << epullhPULL_NUMGROUPS) | (1 << epullhPULL_NUMVALUESINXSUM)
- | (1 << epullhPULL_NUMVALUESINFSUM));
+ headerContents.flagsPullHistory |= enumValueToBitMask(StatePullEntry::NumCoordinates);
+ headerContents.flagsPullHistory |= (enumValueToBitMask(StatePullEntry::NumGroups)
+ | enumValueToBitMask(StatePullEntry::NumValuesInXSum)
+ | enumValueToBitMask(StatePullEntry::NumValuesInFSum));
}
headerContents.flags_dfh = 0;
if (bExpanded)
{
- headerContents.flags_dfh = ((1 << edfhBEQUIL) | (1 << edfhNATLAMBDA) | (1 << edfhSUMWEIGHTS)
- | (1 << edfhSUMDG) | (1 << edfhTIJ) | (1 << edfhTIJEMP));
+ headerContents.flags_dfh =
+ (enumValueToBitMask(StateFepEntry::IsEquilibrated)
+ | enumValueToBitMask(StateFepEntry::NumAtLambda)
+ | enumValueToBitMask(StateFepEntry::SumWeights) | enumValueToBitMask(StateFepEntry::SumDG)
+ | enumValueToBitMask(StateFepEntry::Tij) | enumValueToBitMask(StateFepEntry::TijEmp));
if (EWL(elamstats))
{
- headerContents.flags_dfh |= ((1 << edfhWLDELTA) | (1 << edfhWLHISTO));
+ headerContents.flags_dfh |= (enumValueToBitMask(StateFepEntry::WangLandauDelta)
+ | enumValueToBitMask(StateFepEntry::WangLandauHistogram));
}
if ((elamstats == LambdaWeightCalculation::Minvar) || (elamstats == LambdaWeightCalculation::Barker)
|| (elamstats == LambdaWeightCalculation::Metropolis))
{
- headerContents.flags_dfh |= ((1 << edfhACCUMP) | (1 << edfhACCUMM) | (1 << edfhACCUMP2)
- | (1 << edfhACCUMM2) | (1 << edfhSUMMINVAR) | (1 << edfhSUMVAR));
+ headerContents.flags_dfh |= (enumValueToBitMask(StateFepEntry::Accump)
+ | enumValueToBitMask(StateFepEntry::Accumm)
+ | enumValueToBitMask(StateFepEntry::Accump2)
+ | enumValueToBitMask(StateFepEntry::Accumm2)
+ | enumValueToBitMask(StateFepEntry::SumMinVar)
+ | enumValueToBitMask(StateFepEntry::SumVar));
}
}
headerContents.flags_awhh = 0;
if (state->awhHistory != nullptr && !state->awhHistory->bias.empty())
{
- headerContents.flags_awhh |=
- ((1 << eawhhIN_INITIAL) | (1 << eawhhEQUILIBRATEHISTOGRAM) | (1 << eawhhHISTSIZE)
- | (1 << eawhhNPOINTS) | (1 << eawhhCOORDPOINT) | (1 << eawhhUMBRELLAGRIDPOINT)
- | (1 << eawhhUPDATELIST) | (1 << eawhhLOGSCALEDSAMPLEWEIGHT)
- | (1 << eawhhNUMUPDATES) | (1 << eawhhFORCECORRELATIONGRID));
+ headerContents.flags_awhh |= (enumValueToBitMask(StateAwhEntry::InInitial)
+ | enumValueToBitMask(StateAwhEntry::EquilibrateHistogram)
+ | enumValueToBitMask(StateAwhEntry::HistogramSize)
+ | enumValueToBitMask(StateAwhEntry::NumPoints)
+ | enumValueToBitMask(StateAwhEntry::CoordPoint)
+ | enumValueToBitMask(StateAwhEntry::UmbrellaGridPoint)
+ | enumValueToBitMask(StateAwhEntry::UpdateList)
+ | enumValueToBitMask(StateAwhEntry::LogScaledSampleWeight)
+ | enumValueToBitMask(StateAwhEntry::NumUpdates)
+ | enumValueToBitMask(StateAwhEntry::ForceCorrelationGrid));
}
do_cpt_header(gmx_fio_getxdr(fp), FALSE, nullptr, &headerContents);
if ((do_cpt_state(gmx_fio_getxdr(fp), state->flags, state, nullptr) < 0)
|| (do_cpt_ekinstate(gmx_fio_getxdr(fp), headerContents.flags_eks, &state->ekinstate, nullptr) < 0)
|| (do_cpt_enerhist(gmx_fio_getxdr(fp), FALSE, headerContents.flags_enh, enerhist, nullptr) < 0)
- || (doCptPullHist(gmx_fio_getxdr(fp), FALSE, headerContents.flagsPullHistory, pullHist, StatePart::pullHistory, nullptr)
- < 0)
+ || (doCptPullHist(gmx_fio_getxdr(fp), FALSE, headerContents.flagsPullHistory, pullHist, nullptr) < 0)
|| (do_cpt_df_hist(gmx_fio_getxdr(fp), headerContents.flags_dfh, headerContents.nlambda, &state->dfhist, nullptr)
< 0)
|| (do_cpt_EDstate(
{
cp_error();
}
- state->ekinstate.hasReadEkinState = (((headerContents->flags_eks & (1 << eeksEKINH)) != 0)
- || ((headerContents->flags_eks & (1 << eeksEKINF)) != 0)
- || ((headerContents->flags_eks & (1 << eeksEKINO)) != 0)
- || (((headerContents->flags_eks & (1 << eeksEKINSCALEF))
- | (headerContents->flags_eks & (1 << eeksEKINSCALEH))
- | (headerContents->flags_eks & (1 << eeksVSCALE)))
- != 0));
+ state->ekinstate.hasReadEkinState =
+ (((headerContents->flags_eks & enumValueToBitMask(StateKineticEntry::EkinHalfStep)) != 0)
+ || ((headerContents->flags_eks & enumValueToBitMask(StateKineticEntry::EkinFullStep)) != 0)
+ || ((headerContents->flags_eks & enumValueToBitMask(StateKineticEntry::EkinHalfStepOld)) != 0)
+ || (((headerContents->flags_eks & enumValueToBitMask(StateKineticEntry::EkinNoseHooverScaleFullStep))
+ | (headerContents->flags_eks & enumValueToBitMask(StateKineticEntry::EkinNoseHooverScaleHalfStep))
+ | (headerContents->flags_eks & enumValueToBitMask(StateKineticEntry::VelocityScale)))
+ != 0));
if (headerContents->flags_enh && observablesHistory->energyHistory == nullptr)
{
TRUE,
headerContents->flagsPullHistory,
observablesHistory->pullHistory.get(),
- StatePart::pullHistory,
nullptr);
if (ret)
{
cp_error();
}
PullHistory pullHist = {};
- ret = doCptPullHist(
- gmx_fio_getxdr(fp), TRUE, headerContents.flagsPullHistory, &pullHist, StatePart::pullHistory, nullptr);
+ ret = doCptPullHist(gmx_fio_getxdr(fp), TRUE, headerContents.flagsPullHistory, &pullHist, nullptr);
if (ret)
{
cp_error();
fr->lambda = state.lambda[FreeEnergyPerturbationCouplingType::Fep];
fr->fep_state = state.fep_state;
fr->bAtoms = FALSE;
- fr->bX = ((state.flags & (1 << estX)) != 0);
+ fr->bX = ((state.flags & enumValueToBitMask(StateEntry::X)) != 0);
if (fr->bX)
{
fr->x = makeRvecArray(state.x, state.natoms);
}
- fr->bV = ((state.flags & (1 << estV)) != 0);
+ fr->bV = ((state.flags & enumValueToBitMask(StateEntry::V)) != 0);
if (fr->bV)
{
fr->v = makeRvecArray(state.v, state.natoms);
}
fr->bF = FALSE;
- fr->bBox = ((state.flags & (1 << estBOX)) != 0);
+ fr->bBox = ((state.flags & enumValueToBitMask(StateEntry::Box)) != 0);
if (fr->bBox)
{
copy_mat(state.box, fr->box);
if (ret == 0)
{
PullHistory pullHist = {};
- ret = doCptPullHist(
- gmx_fio_getxdr(fp), TRUE, headerContents.flagsPullHistory, &pullHist, StatePart::pullHistory, out);
+ ret = doCptPullHist(gmx_fio_getxdr(fp), TRUE, headerContents.flagsPullHistory, &pullHist, out);
}
if (ret == 0)
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff