- Feb 18, 2015
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Giovanni Bussi authored
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- Aug 27, 2014
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Jun 25, 2014
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Giovanni Bussi authored
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- Mar 06, 2014
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Mar 04, 2014
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Carlo Camilloni authored
now set to 1. Close #86
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Carlo Camilloni authored
now set to 1. Close #86
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- Oct 15, 2013
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Giovanni Bussi authored
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- Oct 09, 2013
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Giovanni Bussi authored
I set it to 2 instead of 2.0, so that it will not be necessary to update it
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- Apr 17, 2013
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Giovanni Bussi authored
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- Mar 26, 2013
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Giovanni Bussi authored
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- Jan 16, 2013
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Gareth Tribello authored
If you want to but a plumed_assert in a loop you should now use plumed_dbg_assert / plumed_dbg_massert. This will not be included in the code if you compile with -DNDEBUG
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- Jan 11, 2013
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Giovanni Bussi authored
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- Dec 10, 2012
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Giovanni Bussi authored
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- 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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- 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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- Jul 20, 2012
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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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- Jul 12, 2012
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Gareth Tribello authored
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- Feb 14, 2012
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Gareth Tribello authored
to reflect the fact that these routines return one mass and one charge.
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Gareth Tribello authored
the fact that one position is returned by this routine
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Gareth Tribello authored
getNumberOfParameters, getNumberOfValues etc
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- Feb 10, 2012
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Gareth Tribello authored
some of the English and in some cases writing new documentation. Also sorted a number of issues that arise because of the awkward formatting that is Doxygen requires
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Giovanni Bussi authored
Added keyword registering functions to Action, ActionWithValue, ActionWithArguments and ActionSetup. Also added variables so that the keyword list can be passed to the Actions (merged from gat2-reorder branch) Added keyword registering to all the action classes listed below (merged from gat2-reorder branch) Added register keywords functions to all the classes below (merged from gat2-reorder branch) Fixed the registerKeywords routines in the committed subroutines Made sure colvar is adding keywords for numerical derivatives Oops... genericDebug should register keywords for action pilot. It does now Added keyword registering for moving restraint Added keyword registering for NATURAL keyword COMPONENTS should have been registered as a flag and not an optional oops
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- Aug 26, 2011
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Giovanni Bussi authored
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- Jul 18, 2011
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Giovanni Bussi authored
There is a generic ActionWithVirtualAtom class which can be used as the base for Actions able to add new virtual atoms to the system. Virtual atoms are stored in Atoms, can be referred to using the label of the generating action. Automatically, they are assigned an AtomNumber which exceed the real atom numbers (e.g. if you have 108 real atoms, virtual atoms will have indexes 108,109,...). They are automatically understood by the parser provided one uses the parseAtomList() function. Each instance of this class only generate a single virtual atom. The nice thing is that, since lists of atoms can be dynamically changed (e.g. by neighbor lists), dependencies are handled properly and a virtual atom is only computed of the steps on which it is needed. I also implemented a practical case, which is center-of-mass (GenericCOM).
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