- Mar 18, 2016
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Gareth Tribello 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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- Jul 01, 2015
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Giovanni Bussi authored
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- Apr 09, 2015
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Giovanni Bussi authored
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- Mar 25, 2015
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Gareth Tribello authored
The new multicolvar measures the inplanedistance i.e. the distane from a plane defined by a vector connecting two atoms. The new refernce distance measures the dot product distance between two points
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- Nov 23, 2014
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Gareth Tribello authored
To do this I had to make requestArguments in ActionWithArguments a const method is this a problem?
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- Oct 06, 2014
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Gareth Tribello 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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- May 01, 2014
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
The reference module means that you can use different types of metric when calculating the separation between the instantaneous position and a reference configuration.
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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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- Sep 09, 2013
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Gareth Tribello authored
For a number of complex multicolvars eg. Local_q4 it is useful to store the quantities calculated in one multicolvar and to use them later. I had written functionality for this in a somewhat ad hoc manner intially and as such there was much duplication of code and non uniformity in implications. This resolves these issues. Data is now stored more consistently and it is possible to use a low memory version of this functionality at all times.
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Gareth Tribello authored
This routine no longer made sense in the code
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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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Gareth Tribello authored
I want to reuse stuff from these classes to do some other things and I needed to make a few small changes to make the new things work.
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- Jan 24, 2013
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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.
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- Jan 14, 2013
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Gareth Tribello authored
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- Dec 11, 2012
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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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- 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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Gareth Tribello authored
In addition I have made all vessel classes have their own separate header and cpp files. I have also renamed what was ActionWithDistribution to ActionWithVessel
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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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- Oct 08, 2012
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Gareth Tribello authored
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- Jul 26, 2012
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Giovanni Bussi authored
As a general rule, when one adds a file he should run ./header.sh This will add the LGPL header to all the sources.
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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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