- Jul 04, 2012
-
-
Giovanni Bussi authored
-
- Feb 02, 2012
-
-
Giovanni Bussi authored
I added some stopwatches to time main sections of the plumed calculation part. It might be interesting to include per-Action stopwatches in the future.
-
- Jan 19, 2012
-
-
Giovanni Bussi authored
I modified the command line tools stuff so that it is now possible to access it using the Plumed.h interface (i.e. cmd(...)). This allows to call the command line tools directly from other languages, and is more consistent with the way plumed library is accessed from MD codes. Notice that now also a plumed-runtime executable is produced, which looks for PLUMED_KERNEL variable at runtime to choose the proper library to load. Since all the command line tools are built inside the library, this just means that a different plumed version is used (similar to runtime mode for patching MD codes). Moreover, I hard-coded the PLUMED_ROOT variable in the PlumedConfig.h header file. In this manner, it is sufficient to have plumed in the path.
-
- Jan 09, 2012
-
-
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).
-
- Dec 09, 2011
-
-
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.
-
- Dec 02, 2011
-
-
Giovanni Bussi authored
I moved the tools to open a file with a specific prefix to PlumedMain. This allows easily to use them also to open the input file, which in turn means that we will be able to do bias-exchange and Hamiltonian replica exchange
-
Giovanni Bussi authored
This is useful to compute acceptance. I did it in the "dirty" way: if a value named "bias" exist inside any action, it is accumulated into the total bias. I also changed the name of values in Restraint and MovingRestraint so that the energy is now called "bias" and non-capital letters are more consistent
-
Giovanni Bussi authored
It is now possible to automatically add a suffix to all the files opened through the Action::fopen tool. Opening is done as follows: First the file+suffix is tried. In case of error the file without suffix is tried. In this manner, it should be possible to provide a single input file also for replica exchange stuff. For output files, it should make any difference. I also added a stupid keyword to test this feature. Just use _SET_SUFFIX pippo in the plumed.dat file to add a suffix pippo to opened files
-
Giovanni Bussi authored
I am starting to merge my GREX branch, which should be general enough to be used in any REX framework where coordinates are swapped (a-la-gromacs). Since GREX significantly modifies the MD-PLUMED interface through the addition of several new cmd(), I tried to encapsulate it as a separate objects with a cmd()-like interface. Commands from MD starting with GREX are automatically forwarded to that object. E.g. plumed_cmd(plumed,"GREX init",NULL); or so should initialize the GREX object, etc. Up to this point I just upload the interface, later on I will add the real GREX object, for which I still have to do some cleaning.
-
Giovanni Bussi authored
In particular, I would like to be able to just do the "forward" loop (calculate()) and not the "backward" loop (apply()). In this manner, when computing foreign biases for acceptance in replica exchange, I will only call the forward loop, which computes colvars and biases. Clearly, we should move printing/analysis/hills-adding stuff outside the "calculate" method, so as to avoid doing these things in the acceptance calculation. I wait for this further cleaning since, until replica exchange is not actually there, there is no practical difference. Also, we may decide to change a bit the name of methods (calculate/apply are becoming a bit misleading?)
-
- Sep 21, 2011
-
-
Giovanni Bussi authored
I modified the "LOAD" command in such a way that if one writes "LOAD pippo.cpp" in the plumed.dat file, pippo.cpp is automatically compiled to a pippo.so which is then loaded.
-
- Jul 26, 2011
-
-
Giovanni Bussi authored
Part of the interpretation of the cmd string can be moved here. Also, it will be easy to define other classes with this interface (I am planning to do that for gromacs-style replica exchange)
-
- Jul 13, 2011
-
-
Giovanni Bussi authored
I removed several (hopefully) not needed include
-
- Jun 30, 2011
-
-
Giovanni Bussi authored
I added some stricter check for deallocations of Atoms::Request objects. I also removed the SIGMA keyword from Colvar (the right place would be in Value). Finally, I fixed some lines which were leading to apparent memory leakage with valgrind.
-
- Jun 16, 2011
-
-
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
-