- Jul 15, 2019
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Gareth Tribello authored
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- Apr 05, 2019
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Giovanni Bussi authored
Especially when printing size_t it is better to use << operator which always uses the right size.
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- Jan 11, 2019
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Travis CI User authored
This commit contains changes automatically generated by plumedbot on Travis-ci.
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- Dec 14, 2018
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Gareth Tribello authored
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- Jul 26, 2018
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Giovanni Bussi authored
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- Jun 28, 2018
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Gareth Tribello authored
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- May 11, 2017
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Gareth Tribello authored
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- Apr 02, 2017
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Gareth Tribello authored
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- Apr 01, 2017
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Gareth Tribello authored
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- Feb 23, 2017
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Gareth Tribello authored
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- Nov 12, 2016
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Gareth Tribello authored
Also tidied up how STRIDE and USE_ALL_DATA works for analysis objects. Now everything works in a manner similar to GRID
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- Jul 07, 2015
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Gareth Tribello authored
You can now use COLLECT_FRAMES to collect pdb data from the trajectory and output a pdb file that contains the underlying atomic coordinates in pdb format even if you are not using the rmsd distance to measure the dissimilarity matrix for dimensionality reduction. Also fixed a number of bugs.
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- Jul 04, 2015
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Gareth Tribello authored
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- Jul 02, 2015
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Gareth Tribello authored
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Gareth Tribello authored
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- Jul 01, 2015
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Giovanni Bussi authored
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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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- Nov 18, 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
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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- May 10, 2013
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Giovanni Bussi authored
clang -Wextra-semi
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- Apr 17, 2013
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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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- 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
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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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- 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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