- Aug 11, 2013
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Davide Branduardi authored
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- Apr 17, 2013
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Giovanni Bussi authored
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- Apr 16, 2013
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Giovanni Bussi authored
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- Jan 09, 2013
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Giovanni Bussi authored
I used cppcheck --enable=all.
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- Jan 03, 2013
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Giovanni Bussi authored
This avoids complains from make doc
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- Dec 12, 2012
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Giovanni Bussi authored
Since the SetupMolInfo action is used by other ones, I left it in core/. It is however registered in setup/, so that it can be excluded disabling that module. Moreover, I added a method so as to remove a friend statement in PlumedMain
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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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- Sep 24, 2012
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Giovanni Bussi authored
This will allow to parse units also in places different from SetupUnits. I also modified the Units class in such a manner that data is private and access is safer. This required to change all around accesses to its components.
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- Sep 22, 2012
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Giovanni Bussi authored
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- Sep 21, 2012
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Giovanni Bussi authored
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- Sep 02, 2012
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Gareth Tribello authored
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- Aug 28, 2012
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Gareth Tribello authored
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- Jul 27, 2012
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Giovanni Bussi authored
Curly brackets {} should be used instead of parenthesis () to delimit input parameters. This will allow to use parenthesis in matheval. Regtests and documentation have been updated accordingly - I hope there not inconsistencies around!
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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
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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 18, 2012
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Gareth Tribello authored
was calculated wrong in this class, oops...). Added alignment of strands for beta sheets when calculated using RMSD proper.
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- Jul 12, 2012
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Giovanni Bussi authored
User doc should not use the Doxygen "/**" otherwise it appears also in the developer manual
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Gareth Tribello authored
Also got rid of the stuff on beta sheet between chains as I wasn't sure how to make it work
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Gareth Tribello authored
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Gareth Tribello authored
in terms of the residues for the chains for which one wishes to calculate the distances from the alpha helical secondary structure. For these reasons I had to adjust the PDB parser so that it reads in atom symbol, resdiue and chainID data. I then I have an ActionSetup class (MolInfo) that can read and store the data on the various chains inside the pdb file. I have that you can calculate the distances from the secondary structure using either DRMSD (like plumed 1.0) or using Davide's RMSD class. This required a very small change to Davide's RMSD class.
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