- Jun 03, 2015
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Giovanni Bussi authored
This fixes an issue on periodicity of values. Now all the values are brought within their periodic boundaries.
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- Apr 09, 2015
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Giovanni Bussi authored
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- Mar 20, 2015
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Giovanni Bussi authored
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- Nov 26, 2014
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Gareth Tribello authored
Duh! That was stupid. Change to Value is to add setDerivative method
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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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- May 01, 2014
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Gareth Tribello authored
This functionality is not complete. In multicolvar this is done correctly. However, for normal colvars and the like derivatives are still calculated even when they are not required
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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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- Jun 09, 2013
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Davide Branduardi authored
Now, for consistency, the time units of SIGMA in METAD for the ADAPTIVE=DIFF scheme is in timesteps to be consistent with the rest of the program. Documentation, printout and regtests are done.
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- Apr 17, 2013
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Giovanni Bussi authored
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- Jan 25, 2013
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Giovanni Bussi authored
Speeds up RMSD quite a bit with -DNDEBUG
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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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- Dec 17, 2012
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Giovanni Bussi authored
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- Dec 10, 2012
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Giovanni Bussi authored
The guard "ifndef/define" has been updated so as to also include the module name. This is important as it will allow files with the same name to be used in different directories. Modification was done automatically using header.sh - just run it routinely to keep names consistent
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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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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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- 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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- Jul 12, 2012
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davidebr authored
This is the adaptive hills scheme that is called in the metadynamics just by using ADAPTIVE=GEOM SIGMA=0.1 (only one sigma, in this case has units of distance) or ADAPTIVE=DIFF SIGMA=10. (only one sigma, in this case has units of decay time) the output in HILLS changes accordingly and presents MV (multivariate) that stands for a band-representation of the cholesky-decomposed sigma^2 (in which at the beginning you have the diagonal terms that should give you an idea of how wide are the hills).
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Gareth Tribello authored
structure variables. To do this I had to write a proper constructor for Value when they are created outside ActionWithValue in ActionWithDistribution. The lack of a proper constructor was causing problems with strands cutoff for antibetarmsd. This was a stupid bug
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- Jul 07, 2012
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davidebr authored
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- Jul 05, 2012
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Giovanni Bussi authored
I think this could allow us eliminating the DEVELDOC preprocessor.
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- Jun 26, 2012
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Gareth Tribello authored
The point in CV space can be specified using a pdb file, hence the changes to Action, Value, etc - all these changes are all so that you can calculate CVs from a pdb input file. Whilst I was messing about I noticed a potential problem with natural units and input pdb files. As we are in natural units there is no way of knowing how to convert the pdb from angstroms (unit in pdb) to the natural length unit. For these reasons I assume that when one is in natural units pdb input files are also in natural units, this required changes in ColvarRMSD and my new ColvarTarget routine as well as a small change in Atom.h.
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- Jun 25, 2012
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Gareth Tribello authored
Added funcitonality so that one can restart field cv calculations Added field cvs for contact maps
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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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- May 04, 2012
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Giovanni Bussi authored
Many checks on size() transformed in checks on empty() (suggested by cppcheck)
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- Apr 17, 2012
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Gareth Tribello authored
calculate all the collective variables so that the field can be calculated Adjusted apply so we can use all colvars in fields Added routines to pass periodicity and domain to values
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Gareth Tribello authored
the way I was using it was inefficient. Also added add function to Value so that I can accumulate quantities in values rather than just setting them Made it possible to accumulate more than a single quantity in ActionWithDistribution. This extends the range of mathematical functions one can work with using this routine. I have also made the mpi in this routine more efficient - com.Sum is now only called once per step Added product and quotient rules to make for easy manipulation of derivatives
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- Mar 02, 2012
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Gareth Tribello authored
You can turn on the naive way to parallelize the code or do it yourself in your own routines. Also added regtests for this functionality
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- Feb 28, 2012
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davidebr authored
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- Feb 25, 2012
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Gareth Tribello authored
Conflicts: src/ActionWithDistribution.cpp
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Gareth Tribello authored
added stuff to check that the value was set and actually made addDerivatives addDerivatives rather than set them
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Gareth Tribello authored
Changed the way values work so that the ActionWIthVaule pointer is inside
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Gareth Tribello authored
independent of ActionWithValue. That is to say there is no longer a reference to an ActionWithValue object inside Value objects. I also changed many of the names of routines inside ActionWithValue. This is to try and make this class as transparent as possible to the end user. There is also extensive documentation for ActionWithValue
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- Feb 23, 2012
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davidebr authored
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- Jan 05, 2012
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Giovanni Bussi authored
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- Jan 04, 2012
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Giovanni Bussi authored
I moved the difference routine inline. This enforces to include Tools.h into Value.h, but give much better performances. I also changed the order in which the conditions are evaluated, leaving the less likely at the end.
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