- Jan 07, 2016
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Carlo Camilloni authored
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- Jun 07, 2015
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Giovanni Bussi authored
[makedoc]
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- Apr 26, 2015
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Gareth Tribello authored
Changes were also needed as this feature was broken as a consequence of changes in no-buffer branch. Change to dynamic list deletes a check that is active when you compile with -DNDEBUG that is not really needed
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- Apr 19, 2015
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Davide Branduardi authored
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- Apr 13, 2015
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Giovanni Bussi authored
Allows to specify residues with chain id as letter, e.g. phi-A102 No letter implies first chain Fix #133
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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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- Aug 09, 2014
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Gareth Tribello authored
There were some problems with the documentation generation in SPRINT that are now fixed. Some routines in MultiReferenceBase were not in a very sensible place. I also changed PDB so that you can add stuff to the remarks.
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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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- 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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- Aug 31, 2013
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Gareth Tribello authored
The nature of the backbone is now specified by a class called MolDataClass. A warning is given about GLY residues
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- Apr 19, 2013
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Gareth Tribello authored
This involved splitting the code for reading an argument list from the code for interpretting it, adding a function for reading the ARG argument from the pdb and interpretting things like ARG=d1.* to ActionWithArgument and adding a routine to PDB which allows you to replace the old ARG=d1.* with the newly interpretted ARG=d1.x,d1.y,d1.z
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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 16, 2013
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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
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- Jan 03, 2013
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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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- Nov 16, 2012
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Giovanni Bussi authored
Detected with -pedantic
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- Nov 13, 2012
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davidebr authored
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- Sep 02, 2012
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Gareth Tribello authored
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- Jul 23, 2012
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Gareth Aneurin Tribello authored
when it is required. Code returns an error if it is not there. This is an easy mistake to make but previously if it was made one only got a segfault.
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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
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 12, 2012
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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
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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- Jun 26, 2012
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Gareth Tribello authored
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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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- Jan 02, 2012
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Giovanni Bussi authored
I removed scale method from Vector. I think it is more readable to use the *= operator.
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- Dec 30, 2011
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davidebr authored
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- Dec 21, 2011
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davidebr authored
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- Jul 21, 2011
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Giovanni Bussi authored
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- Jul 13, 2011
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Giovanni Bussi authored
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Giovanni Bussi authored
Still it is only the RMSD *without* best alignment
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