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Added new functionality for output pdb in analysis
You can now use COLLECT_FRAMES to collect pdb data from the trajectory and output a pdb file that contains the underlying atomic coordinates in pdb format even if you are not using the rmsd distance to measure the dissimilarity matrix for dimensionality reduction. Also fixed a number of bugs.
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- regtest/analysis/rt-calc-dissims2/Makefile 1 addition, 0 deletionsregtest/analysis/rt-calc-dissims2/Makefile
- regtest/analysis/rt-calc-dissims2/config 4 additions, 0 deletionsregtest/analysis/rt-calc-dissims2/config
- regtest/analysis/rt-calc-dissims2/plumed.dat 7 additions, 0 deletionsregtest/analysis/rt-calc-dissims2/plumed.dat
- regtest/analysis/rt-read-dissims2/plumed.dat 2 additions, 2 deletionsregtest/analysis/rt-read-dissims2/plumed.dat
- regtest/dimred/Makefile 2 additions, 0 deletionsregtest/dimred/Makefile
- regtest/dimred/rt-mds2/Makefile 1 addition, 0 deletionsregtest/dimred/rt-mds2/Makefile
- regtest/dimred/rt-mds2/analysis.0.embed.reference 1200 additions, 0 deletionsregtest/dimred/rt-mds2/analysis.0.embed.reference
- regtest/dimred/rt-mds2/analysis.0.list_embed.reference 101 additions, 0 deletionsregtest/dimred/rt-mds2/analysis.0.list_embed.reference
- regtest/dimred/rt-mds2/config 2 additions, 0 deletionsregtest/dimred/rt-mds2/config
- regtest/dimred/rt-mds2/embed.reference 1200 additions, 0 deletionsregtest/dimred/rt-mds2/embed.reference
- regtest/dimred/rt-mds2/in 11 additions, 0 deletionsregtest/dimred/rt-mds2/in
- regtest/dimred/rt-mds2/input.xyz 9 additions, 0 deletionsregtest/dimred/rt-mds2/input.xyz
- regtest/dimred/rt-mds2/list_embed.reference 101 additions, 0 deletionsregtest/dimred/rt-mds2/list_embed.reference
- regtest/dimred/rt-mds2/plumed.dat 30 additions, 0 deletionsregtest/dimred/rt-mds2/plumed.dat
- src/analysis/AnalysisBase.cpp 1 addition, 1 deletionsrc/analysis/AnalysisBase.cpp
- src/analysis/AnalysisBase.h 0 additions, 7 deletionssrc/analysis/AnalysisBase.h
- src/analysis/AnalysisWithDataCollection.cpp 69 additions, 44 deletionssrc/analysis/AnalysisWithDataCollection.cpp
- src/analysis/AnalysisWithDataCollection.h 7 additions, 2 deletionssrc/analysis/AnalysisWithDataCollection.h
- src/analysis/EuclideanDissimilarityMatrix.cpp 10 additions, 3 deletionssrc/analysis/EuclideanDissimilarityMatrix.cpp
- src/analysis/ReadAnalysisFrames.cpp 3 additions, 7 deletionssrc/analysis/ReadAnalysisFrames.cpp
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