- Dec 06, 2012
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Giovanni Bussi authored
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- 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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- Oct 15, 2012
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Giovanni Bussi authored
Patch adapted from Toni Giorgino. use "plumed gentemplate --list" to print list of templates use "plumed gentemplate --include-optional --action PIPPO" to include optional keywords for directive PIPPO
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- Sep 26, 2012
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Gareth Tribello authored
Added a tool for generating template versions of the various collective variables. This involved changing the secondary structure variables work (by default you now do LESS_THAN). In addition, plumed now understands that atoms can be specified in multiple ways sometimes. Also changed the developer manual so as to make it easier to find the tutorials
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- Jul 20, 2012
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Gareth Tribello authored
modular. It is now easier to remove features of multicolvar and to add new multicolvar features. In addition the functionality of multicolvar is now more reusable.
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Giovanni Bussi authored
as suggested by Gareth
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- Jul 19, 2012
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Giovanni Bussi authored
I added a PEOPLE file containing list of authors and a script (src/header.sh) which applies the Licence to all the source files. It can be applies multiple times (it automatically deletes the present header and replace it with the new one). Thus, to change the header, edit header.sh and execute it.
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- Jun 06, 2012
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Giovanni Bussi authored
I tried to remove a lot of includes using forward declarations
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- Feb 10, 2012
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Gareth Tribello authored
action in html. Fixed it so that the output of html also works for keywords that don't take any input (for instance SetupUnits)
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Giovanni Bussi authored
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- Jan 09, 2012
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Giovanni Bussi authored
Basically I replaced all objects included in other objects with references, so as to eliminate the need to include the corresponding header file. In this manner the entanglement of compilation is greatly reduced. Forward class declaration is now used everywhere excepted for: * cases where it is impossible due to inline functions (for efficiency or because they are templates) * cases where it is impossible due to inheritance * small objects of fixed size such as Vector/Tensor/AtomNumber/Units/Pbc * classes of std:: namespace (it is not possible to forward-declare them).
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- Dec 09, 2011
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Giovanni Bussi authored
It takes care of dynamic loading, and unload libraries when plumedMain is destroyed. This allows for a complete memory cleanup at the end of execution.
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- Jul 21, 2011
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Giovanni Bussi authored
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- Jul 20, 2011
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Giovanni Bussi authored
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- Jul 13, 2011
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Giovanni Bussi authored
I removed several (hopefully) not needed include
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- Jun 16, 2011
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Giovanni Bussi authored
This is the draft version that I prepared and that we will use as a starting point. Still it is a bit dirty, and I will try to improve documentation and delete unused routines
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