- Dec 08, 2018
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carlocamilloni authored
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- Dec 07, 2018
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Giovanni authored
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carlocamilloni authored
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carlocamilloni authored
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- Dec 05, 2018
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carlocamilloni authored
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- Mar 12, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Jun 08, 2017
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Giovanni Bussi authored
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- Jun 06, 2017
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Giovanni Bussi authored
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- May 11, 2017
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Gareth Tribello authored
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- May 04, 2017
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Giovanni Bussi authored
Notice that almost all files were updated with the astyle commit 2813d759 Year in header is here updated to 2017
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- Apr 25, 2017
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Giovanni Bussi authored
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- Apr 21, 2017
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Carlo Camilloni authored
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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
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Giovanni Bussi authored
This is a huge commit, applying indentation to the whole code. See #215
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- Jul 29, 2016
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Giovanni Bussi authored
Given header file.h, it is good practice to have a file file.cpp that includes it as first header. I just fix the order of includes here. There are still several headers which do not have a corresponding cpp file, and also a few that are not included anywhere (which is obviosuly an error). I will fix them in a later commit.
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- May 02, 2016
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Gareth Tribello authored
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- Apr 26, 2016
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Carlo Camilloni authored
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- Apr 14, 2016
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Gareth Tribello authored
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- Apr 09, 2016
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Gareth Tribello authored
Added weighting in symmetry functions so you can calculate things like coordination number between atoms that are three coordinated
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Gareth Tribello authored
Using common routines for input of atoms across all MultiColvars, MultiColvarFunctions and AdjacencyMatrices
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- Apr 07, 2016
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Gareth Tribello authored
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- Apr 04, 2016
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Giovanni Bussi authored
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- Feb 03, 2016
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Gareth Tribello authored
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- Feb 01, 2016
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Gareth Tribello authored
Partial task lists are now reallocated at the start of each step. In addition, only active colvars are stored in storeDataVessels
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- Jan 28, 2016
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Gareth Tribello authored
The neighbour list in these actions never really worked and anyway with the link cell business it was made rather obsolete. I am doing this now because I am trying to run very large systems and need to cut down on memory usage
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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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- Nov 08, 2015
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
This makes the combination of Q6+LQ6+VOLUMES faster as you only calculate the Q6 values in the region of interest and the surrounding link cells. In other words you avoid calculating things that you know will make no contribution to the CV
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Gareth Tribello authored
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- Oct 20, 2015
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Gareth Tribello authored
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- Aug 07, 2015
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Gareth Tribello authored
This change makes it possible to calculate the average x component of a the vector defining the orientation of a molecule by using something like MOLECULES MOL1=1,2 MOL2=3,4 MEAN={COMPONENT=2}
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- Aug 02, 2015
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Gareth Tribello authored
Now during the first loop through the calculation of a multicolvar function only the value is calculated. The calculation of the derivatives is avoided. This will probably save some computational expense if you are using local_q6. For regular q6 it does not save much cpu time.
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- Jul 19, 2015
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Gareth Tribello authored
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- Jun 26, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Jun 18, 2015
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Giovanni Bussi authored
@gtribello please check
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