diff --git a/src/AnalysisList.cpp b/src/AnalysisList.cpp index 226e2d8fae..2d9477f7d0 100644 --- a/src/AnalysisList.cpp +++ b/src/AnalysisList.cpp @@ -54,8 +54,10 @@ int AnalysisList::DoAnalyses() { ret = ana->ptr_->Analyze(); } else { mprintf("Warning: Analysis '%s' does not currently use multiple MPI processes.\n", ana->args_.Command()); - if (Parallel::World().Master()) + if (Parallel::TrajComm().Master()) ret = ana->ptr_->Analyze(); + else + ret = Analysis::OK; Parallel::World().MasterBcast( &ret, 1, MPI_INT ); } int err; diff --git a/src/Exec_RunAnalysis.cpp b/src/Exec_RunAnalysis.cpp index 0bb1096821..80e0938db8 100644 --- a/src/Exec_RunAnalysis.cpp +++ b/src/Exec_RunAnalysis.cpp @@ -45,11 +45,10 @@ int Exec_RunAnalysis::DoRunAnalysis(CpptrajState& State, ArgList& argIn) const { bool run_analysis = true; # ifdef MPI - Parallel::Comm const& analyzeComm = Parallel::World(); - AnalysisSetup setup(State.DSL(), State.DFL(), analyzeComm); + AnalysisSetup setup(State.DSL(), State.DFL(), Parallel::World()); if (!ana->IsParallel()) { mprintf("Warning: Analysis '%s' does not currently use multiple MPI processes.\n", analyzeargs.Command()); - run_analysis = analyzeComm.Master(); + run_analysis = Parallel::TrajComm().Master(); } # else /* MPI */ AnalysisSetup setup(State.DSL(), State.DFL()); diff --git a/src/MetaData.cpp b/src/MetaData.cpp index 98c149cb1e..f3a5b560a6 100644 --- a/src/MetaData.cpp +++ b/src/MetaData.cpp @@ -109,9 +109,10 @@ bool MetaData::Match_Exact(MetaData const& In) const { /** This version allows wildcards and ranges. */ bool MetaData::Match_WildCard(SearchString const& search) const { - //mprintf("DEBUG: Input: %s[%s]:%s This Set: %s[%s]:%i\n", - // dsname.c_str(), aspect.c_str(), idxRange.RangeArg(), - // name_.c_str(), aspect_.c_str(), idx_); + //mprintf("DEBUG: Input: %s[%s]:%s%%%s This Set: %s[%s]:%i%%%i\n", + // search.NameArg().c_str(), search.AspectArg().c_str(), + // search.IdxRange().RangeArg(), search.MemberRange().RangeArg(), + // name_.c_str(), aspect_.c_str(), idx_, ensembleNum_); // Match type if specified if (fileName_.empty()) { // No filename. Match name if specified. diff --git a/src/Version.h b/src/Version.h index 6c9b7b8805..183804cea8 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 "V6.19.4" +#define CPPTRAJ_INTERNAL_VERSION "V6.19.5" /// PYTRAJ relies on this #define CPPTRAJ_VERSION_STRING CPPTRAJ_INTERNAL_VERSION #endif diff --git a/test/Makefile b/test/Makefile index ab93679861..02acb7ddd8 100644 --- a/test/Makefile +++ b/test/Makefile @@ -518,6 +518,9 @@ test.avgbox: test.tordiff: @-cd Test_TorDiff && ./RunTest.sh $(OPT) +test.calcdiffusion: + @-cd Test_CalcDiffusion && ./RunTest.sh $(OPT) + # Every test target should go here. COMPLETETESTS=test.general \ test.strip \ @@ -681,7 +684,8 @@ COMPLETETESTS=test.general \ test.netcdfdata \ test.compareenergy \ test.avgbox \ - test.tordiff + test.tordiff \ + test.calcdiffusion test.all: $(MAKE) test.complete summary diff --git a/test/Test_Ensemble_HREMD/RunTest.sh b/test/Test_Ensemble_HREMD/RunTest.sh index 357627bb20..85bb4477ba 100755 --- a/test/Test_Ensemble_HREMD/RunTest.sh +++ b/test/Test_Ensemble_HREMD/RunTest.sh @@ -2,7 +2,9 @@ . ../MasterTest.sh -CleanFiles cpptraj.in sorted.remlog.crd.? sorted.crdidx.crd.? +CleanFiles cpptraj.in sorted.remlog.crd.? sorted.crdidx.crd.? \ + distances.dat.? avg.distances.dat.? \ + distances.dat avg.distances.dat TESTNAME='H-REMD sorting tests' Requires netcdf nthreads 4 @@ -35,4 +37,30 @@ DoTest sorted.remlog.crd.1.save sorted.crdidx.crd.1 DoTest sorted.remlog.crd.2.save sorted.crdidx.crd.2 DoTest sorted.remlog.crd.3.save sorted.crdidx.crd.3 +# FIXME distance currently only sets up first ensemble member initially. +# Should do all members. +UNITNAME='Ensemble analysis test' +cat > cpptraj.in <