Reimplement constant acceleration groups

[alexxy/gromacs.git] / src / gromacs / tools / dump.cpp

diff --git a/src/gromacs/tools/dump.cpp b/src/gromacs/tools/dump.cpp
index e7c04fb9ef0a33d4cd905205cf227cff1396a40b..d6506af7f99dfc769768bcb6350bf89591de0a41 100644 (file)
--- a/src/gromacs/tools/dump.cpp
+++ b/src/gromacs/tools/dump.cpp
@@ -168,10 +168,6 @@ void list_tpr(const char* fn,
         {
             for (auto group : keysOf(gcount))
             {
-                if (group == SimulationAtomGroupType::AccelerationUnused)
-                {
-                    continue;
-                }
                 gcount[group][getGroupType(groups, group, i)]++;
             }
         }
@@ -517,41 +513,41 @@ void list_ene(const char* fn)
                     printf("  Sub block %3d (%5d elems, type=%s) values:\n",
                            i,
                            sb->nr,
-                           xdr_datatype_names[sb->type]);
+                           enumValueToString(sb->type));
 
                     switch (sb->type)
                     {
-                        case xdr_datatype_float:
+                        case XdrDataType::Float:
                             for (j = 0; j < sb->nr; j++)
                             {
                                 printf("%14d   %8.4f\n", j, sb->fval[j]);
                             }
                             break;
-                        case xdr_datatype_double:
+                        case XdrDataType::Double:
                             for (j = 0; j < sb->nr; j++)
                             {
                                 printf("%14d   %10.6f\n", j, sb->dval[j]);
                             }
                             break;
-                        case xdr_datatype_int:
+                        case XdrDataType::Int:
                             for (j = 0; j < sb->nr; j++)
                             {
                                 printf("%14d %10d\n", j, sb->ival[j]);
                             }
                             break;
-                        case xdr_datatype_int64:
+                        case XdrDataType::Int64:
                             for (j = 0; j < sb->nr; j++)
                             {
                                 printf("%14d %s\n", j, gmx_step_str(sb->lval[j], buf));
                             }
                             break;
-                        case xdr_datatype_char:
+                        case XdrDataType::Char:
                             for (j = 0; j < sb->nr; j++)
                             {
                                 printf("%14d %1c\n", j, sb->cval[j]);
                             }
                             break;
-                        case xdr_datatype_string:
+                        case XdrDataType::String:
                             for (j = 0; j < sb->nr; j++)
                             {
                                 printf("%14d %80s\n", j, sb->sval[j]);
@@ -667,15 +663,21 @@ void Dump::initOptions(IOptionsContainer* options, ICommandLineOptionsModuleSett
     // fix it or block that run path:
     //   Position restraint output from -sys -s is broken
 
-    options->addOption(
-            FileNameOption("s").filetype(eftRunInput).inputFile().store(&inputTprFilename_).description("Run input file to dump"));
+    options->addOption(FileNameOption("s")
+                               .filetype(OptionFileType::RunInput)
+                               .inputFile()
+                               .store(&inputTprFilename_)
+                               .description("Run input file to dump"));
     options->addOption(FileNameOption("f")
-                               .filetype(eftTrajectory)
+                               .filetype(OptionFileType::Trajectory)
                                .inputFile()
                                .store(&inputTrajectoryFilename_)
                                .description("Trajectory file to dump"));
-    options->addOption(
-            FileNameOption("e").filetype(eftEnergy).inputFile().store(&inputEnergyFilename_).description("Energy file to dump"));
+    options->addOption(FileNameOption("e")
+                               .filetype(OptionFileType::Energy)
+                               .inputFile()
+                               .store(&inputEnergyFilename_)
+                               .description("Energy file to dump"));
     options->addOption(
             FileNameOption("cp").legacyType(efCPT).inputFile().store(&inputCheckpointFilename_).description("Checkpoint file to dump"));
     options->addOption(