- Nov 23, 2012
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Giovanni Bussi authored
All the source code have been moved into subdirectories of src/ Some of these subdirectories are treated in a special manner: src/wrapper contains the wrappers for MD codes src/main contains the main.cpp file src/config contains files generated without compilation, just based on configuration info src/lib is the place where executables and libraries are put at the end src/cltools contains the command line tools src/tools contains plumed tools (reusable classes) src/basic contains PlumedMain, Action hierarchy and other basic stuff src/multicolvar contains MultiColvar stuff src/imd is the interactive MD (still not totally portable). Notice that, to allow easy inclusion of .h files from other modules, I link all the directories in src/ into module directory. In this way it is possible e.g. to write #include "config/PlumedConfig.h" See src/README and src/basic/Makefile to understand how inter-module dependencies are set
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Gareth Tribello authored
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- Nov 22, 2012
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Giovanni Bussi authored
Avoid warnings and increase portability
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Gareth Tribello authored
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- Nov 21, 2012
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Giovanni Bussi authored
CENTER creates an atom as a weighted average of other atoms.
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
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Carlo Camilloni authored
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Giovanni Bussi authored
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davidebr authored
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Gareth Tribello authored
Periodicities of values are stored as strings inside Values. These strings are output as constant fields inside the colvar and hills files. In addition the fact that we now use strings means that when you have a function and you have to specify its periodicity you can use PERIOD=-1.5pi,1.5pi or some other thing like that
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- Nov 20, 2012
- Nov 19, 2012
- Nov 16, 2012
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Carlo Camilloni authored
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Carlo Camilloni authored
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Gareth Tribello authored
is not calculating a volume
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Giovanni Bussi authored
Copy constructor and assignment operator are now disabled to allow erroneous usage e.g. in STL
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Giovanni Bussi authored
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Giovanni Bussi authored
This is a very big commit on the master branch. The way plumed write files (such as COLVAR/HILLS /etc) has been completely changed. We now have: * automatic tagging of the columns with an initial "#!FIELD" line * automatic backup when trying to overwrite files (a la gromacs) * restart is driven by a standalone line "RESTART" in the input file, which activate restart for all the other keywords. This may affect quite a bit the behavior of plumed. A few examples: * If you use metadynamics, HILLS format is slightly changed (there are tags now). Have a look at one of the newly produced HILLS file * COLVAR files are not anymore appended by default: you have to specify RESTART (on a separate line) * unpredicted bugs may have been introduced!
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Giovanni Bussi authored
Detected with -pedantic
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Giovanni Bussi authored
Removed unnecessary include and added bibliography
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davidebr authored
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- Nov 15, 2012
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Giovanni Bussi authored
PATHMSD -> FUNCPATHMSD CVPATHMSD -> PATHMSD ISOMAP is an alias for CVPATHMSD This shows the ISOMAP as a different flag even if it share the same implementation with the path. For now, also the keywords are identical, this certainly has to be fixed.
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Giovanni Bussi authored
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Giovanni Bussi authored
Keeping merging-plumed-file-tool branch up to date
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Giovanni Bussi authored
This clarifies a bit the developer doc
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Gareth Tribello authored
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Gareth Tribello authored
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- Nov 14, 2012
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Giovanni Bussi authored
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Giovanni Bussi authored
In this way the used will be forbidden to use vector<Plumed> (which would not indeed work)
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Giovanni Bussi authored
Now all of these classes either allow copy constructor/assignment or forbid it. This allows either to use them in STL vector, or give explicit compilation errors if it is not safe to do it.
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- Nov 13, 2012
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Giovanni Bussi authored
local classes were declared in PLMD namespace. Now they are local to FunctionPathMSD class
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Giovanni Bussi authored
I merged again from the master branch to keep it in sync. There were a few conflicts which I solved in the latest Gareth's stuff to fix units in DUMPATOMS. Conflicts: src/GenericDumpAtoms.cpp
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davidebr authored
one liner and has Spiwok isomap inside
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davidebr authored
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davidebr authored
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davidebr authored
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