- Feb 27, 2017
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Giovanni Bussi authored
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- Jan 08, 2016
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Jul 01, 2015
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Giovanni Bussi authored
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- Jun 07, 2015
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Giovanni Bussi authored
[makedoc]
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- May 17, 2015
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Giovanni Bussi authored
For DISTANCE, ANGLE, TORSION and PUCKERING, I implemented something similar to GYR, where atoms coordinates are first made whole, then the virial is computed assuming them whole. Notice that modified coordinates are the local ones, so that the change does not impact other actions. Moreover, this required fixing numerical errors in a couple of regtests
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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 15, 2014
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Carlo Camilloni authored
to include the description of the current shortcut for dihedral angles (@phi, @psi, @omega, @chi1)
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- Dec 09, 2013
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Gareth Tribello authored
@ sign is now used within plumed to specify special groups of atoms or special colvars whose labels are created by plumed and not by a user
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- Dec 08, 2013
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Gareth Tribello 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 06, 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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Giovanni Bussi authored
Namespaces are used now in bias/colvar/function/cltools
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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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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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- 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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- Sep 19, 2012
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Giovanni Bussi authored
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- Sep 14, 2012
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Massimiliano Bonomi authored
but I do not have it on my cluster and I was lazy.
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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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- Jun 01, 2012
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Giovanni Bussi authored
Due to default values in flag, it makes no sense to have a flag with default value "true". I thus removed PBC from the keywords for colvars. Now they are default on and can only be switched off (with NOPBC).
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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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- Feb 25, 2012
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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 14, 2012
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Gareth Tribello authored
the fact that one position is returned by this routine
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- Feb 12, 2012
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Gareth Tribello authored
have input replaced by atoms and objects that don't appear in the manual appear as nohtml rather than modifier. Also got rid of automatic size checking of vectors in parseVector when the vector passed to the parse routine has zero size.
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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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- Jan 02, 2012
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Giovanni Bussi authored
See TORSION manual.
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- Dec 20, 2011
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Giovanni Bussi authored
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- Dec 16, 2011
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Giovanni Bussi authored
I tried to keep the tools to compute them separate from the colvar implementation, so that it will be possible to use them for other colvars. For torsion still I am using numerical derivatives! This clearly has to be fixed. I debugged them against plumed1. Also, for angle, I checked the derivatives comparing with the numerical ones and I still have the usual problem with some off-diagonal contribution to cell derivatives when applying pbc. There might be some hidden bug there to be fixed...
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