- Dec 12, 2018
-
-
Giovanni Bussi authored
cc: @valsson
-
- Mar 12, 2018
-
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
- Feb 11, 2018
-
-
Giovanni Bussi authored
I went through cppcheck warnings (style) and fixes those I understood. Mostly issues related to scope of variables.
-
- Jun 08, 2017
-
-
Giovanni Bussi authored
-
- Jun 06, 2017
-
-
Giovanni Bussi authored
-
- May 11, 2017
-
-
Gareth Tribello authored
-
- May 04, 2017
-
-
Giovanni Bussi authored
Notice that almost all files were updated with the astyle commit 2813d759 Year in header is here updated to 2017
-
- Apr 25, 2017
-
-
Giovanni Bussi authored
-
- Apr 21, 2017
-
-
Carlo Camilloni authored
-
Giovanni Bussi authored
This is a huge commit, applying indentation to the whole code. Notice that this commit is made on master branch after having merged with -s ours from branch v2.3 See #215
-
Giovanni Bussi authored
This is a huge commit, applying indentation to the whole code. See #215
-
- Jan 08, 2016
-
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
- Nov 07, 2015
-
-
Gareth Tribello authored
-
- Oct 30, 2015
-
-
Gareth Tribello authored
It is now possible to specify a different link cell cutoff for the third bodies. In addition, the way that connectivity is determined in adjacency matrix actions works better given that we can now operate with non-contact matrix contact matrices. Also added some cutoff stuff to HistogramBead. This is currently not used in many places
-
- Jun 26, 2015
-
-
Giovanni Bussi authored
-
Giovanni Bussi authored
-
- Jun 22, 2015
-
-
Gareth Tribello authored
(cherry picked from commit b6ea36c1)
-
Gareth Tribello authored
-
- Jun 10, 2015
-
-
Gareth Tribello authored
For reasons lost in the mists of time to set histogram beads you had to pass an empty string. This is no longer necessary so I removed it in order to make this class easier to use
-
- Sep 21, 2014
-
-
Gareth Tribello authored
CAVITY multicolvar allows you to calculate all the usual multicolvar things but for those atoms that are in a particular part of the box that is determined based on the positions of four atoms.
-
- Aug 27, 2014
-
-
Giovanni Bussi authored
-
- Jun 25, 2014
-
-
Giovanni Bussi authored
-
- Oct 09, 2013
-
-
Giovanni Bussi authored
I set it to 2 instead of 2.0, so that it will not be necessary to update it
-
- Apr 17, 2013
-
-
Giovanni Bussi authored
-
- Mar 06, 2013
-
-
Gareth Tribello authored
-
- Jan 24, 2013
-
-
Gareth Tribello authored
I have greatly simplified the hierarchy of classes that inherit from Vessel. Furthermore, I have re-used much of the parsing functionality in Action so as to make adding a Vessel more like adding an Action. All the changes in regtests are just because of changes of the names in the header line. In addition I added functionality so that multicolvar can pretend to be colvars Multicolvars have value that are always labelled as label.something. However, in AlphaRMSD etc the default is to calculate the number of RMSDs that is less than a certain target value. Furthermore, in the manual these MultiColvars are listed as colvars. The multicolvar functionality inside alpharmsd being a feature for "advanced users". Hence, to avoid confusion I added something so that by default the value in alpharmsd etc is just label.
-
- Jan 16, 2013
-
-
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
-
- Jan 09, 2013
-
-
Giovanni Bussi authored
I used cppcheck --enable=all.
-
- Dec 17, 2012
-
-
Giovanni Bussi authored
I replaced all the "using namespace PLMD" statements with explicit namespace PLMD{ …… }. This is more clear and simplify the syntax for defining operators
-
- Nov 23, 2012
-
-
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
-
- Nov 12, 2012
-
-
Gareth Tribello authored
I have tried to make this multiColvar more flexible. In essence the average value of the CV is calculated in a region of fixed volume. This volume can be specified in terms of the cell box and I am planning to add other ways of specifying the volume presently. The old version of this particular multicolvar thing was actually not working so as well as being a rework this is a fix
-
- Sep 02, 2012
-
-
Gareth Tribello authored
-
- Aug 22, 2012
-
-
Gareth Tribello authored
doing the same thing. Also sorted some documentation for these keywords
-
- Jul 20, 2012
-
-
Giovanni Bussi authored
as suggested by Gareth
-
- Jul 19, 2012
-
-
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.
-
- Jun 26, 2012
-
-
Gareth Tribello authored
the WITHIN keyword range as well as the number of colvars within a given range.
-
- Jun 06, 2012
-
-
Giovanni Bussi authored
I tried to remove a lot of includes using forward declarations
-