diff --git a/src/NetcdfFile.cpp b/src/NetcdfFile.cpp index 86ad691e9f..e0842fad7a 100644 --- a/src/NetcdfFile.cpp +++ b/src/NetcdfFile.cpp @@ -599,7 +599,8 @@ int NetcdfFile::ReadRemdValues(Frame& frm) { } else if (remValType_.DimType(idx) == ReplicaDimArray::REDOX) { frm.SetRedOx( RemdValues_[idx] ); //mprintf("DEBUG: RedOx= %g\n", frm.RedOx()); - } + } else + mprinterr("Internal Error: NetcdfFile::ReadRemdValues(): Unhandled remd value read for dim %i (%s)\n", idx, ReplicaDimArray::dimType(remValType_.DimType(idx))); } } return 0; @@ -1632,13 +1633,16 @@ int NetcdfFile::WriteRemdValues(Frame const& frm) { if (remValType_.DimType(idx) == ReplicaDimArray::TEMPERATURE) { RemdValues_[idx] = frm.Temperature(); //mprintf("DEBUG: T= %g\n", frm.Temperature()); + } else if (remValType_.DimType(idx) == ReplicaDimArray::HAMILTONIAN) { + RemdValues_[idx] = (double)(frm.RemdIndices()[idx]); } else if (remValType_.DimType(idx) == ReplicaDimArray::PH) { RemdValues_[idx] = frm.pH(); //mprintf("DEBUG: pH= %g\n", frm.pH()); } else if (remValType_.DimType(idx) == ReplicaDimArray::REDOX) { RemdValues_[idx] = frm.RedOx(); //mprintf("DEBUG: RedOx= %g\n", frm.RedOx()); - } + } else + mprinterr("Internal Error: NetcdfFile::WriteRemdValues(): Unhandled remd value write for dim %i (%s)\n", idx, ReplicaDimArray::dimType(remValType_.DimType(idx))); } count_[1] = remd_dimension_; // # dimensions if ( NC::CheckErr(nc_put_vara_double(ncid_, RemdValuesVID_, start_, count_, &RemdValues_[0])) ) @@ -1670,13 +1674,17 @@ int NetcdfFile::parallelWriteRemdValues(int set, Frame const& frm) { if (remValType_.DimType(idx) == ReplicaDimArray::TEMPERATURE) { RemdValues_[idx] = frm.Temperature(); //mprintf("DEBUG: T= %g\n", frm.Temperature()); + } else if (remValType_.DimType(idx) == ReplicaDimArray::HAMILTONIAN) { + RemdValues_[idx] = (double)(frm.RemdIndices()[idx]); } else if (remValType_.DimType(idx) == ReplicaDimArray::PH) { RemdValues_[idx] = frm.pH(); //mprintf("DEBUG: pH= %g\n", frm.pH()); } else if (remValType_.DimType(idx) == ReplicaDimArray::REDOX) { RemdValues_[idx] = frm.RedOx(); //mprintf("DEBUG: RedOx= %g\n", frm.RedOx()); - } + } else + rprinterr("Internal Error: NetcdfFile::WriteRemdValues(): Unhandled remd value write for dim %i (%s)\n", idx, ReplicaDimArray::dimType(remValType_.DimType(idx))); + } pcount_[1] = remd_dimension_; // # dimensions if ( NC::CheckErr(ncmpi_put_vara_double(ncid_, RemdValuesVID_, pstart_, pcount_, &RemdValues_[0])) ) diff --git a/src/Version.h b/src/Version.h index 9e3180b088..a8fc48117a 100644 --- a/src/Version.h +++ b/src/Version.h @@ -12,7 +12,7 @@ * Whenever a number that precedes is incremented, all subsequent * numbers should be reset to 0. */ -#define CPPTRAJ_INTERNAL_VERSION "V6.30.1" +#define CPPTRAJ_INTERNAL_VERSION "V6.31.0" /// PYTRAJ relies on this #define CPPTRAJ_VERSION_STRING CPPTRAJ_INTERNAL_VERSION #endif