Fix write of Hamiltonian dimension value to Amber netcdf trajectory (#1164)

* Add missing Hamiltonian dimension values write. Warn if remd values dimension write is unhandled

* Add missing hamiltonian remd write in parallel

* V6.31.0. Minor version bump for fixed MREMD Hamiltonian value write. Adds warnings when remd values are unhandled

Author: drroe

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])) )

src/Version.h

@@ -12,7 +12,7 @@
  * Whenever a number that precedes <revision> 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