- Sep 18, 2012
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Giovanni Bussi authored
PlumedFile's were not flushed correctly
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- Sep 16, 2012
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Massimiliano Bonomi authored
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- Sep 15, 2012
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Massimiliano Bonomi authored
Attempt to solve the problem of incomplete HILLS file. Seems to be working, but need some revisions and discussions with you guys…
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Massimiliano Bonomi authored
I added a method to reset the EOF indicator of a stream. Needed by multiple walkers. Still is not working properly when one walker is reading an incomplete line (because it is being written) from another walker's file. In these cases, I got: +++ Internal PLUMED error +++ file PlumedFile.cpp, line 311, function PLMD::PlumedIFile &PLMD::PlumedIFile::advanceField() +++ message: assertion failed nf==words.size()
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- Sep 14, 2012
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Massimiliano Bonomi authored
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Massimiliano Bonomi authored
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Massimiliano Bonomi authored
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Giovanni Bussi authored
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Massimiliano Bonomi authored
Initial commit for multiple walkers. Still not working. There is something I don't understand in the PlumedFile stuff. Why can't I create a std::vector of PlumedIfiles?
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Massimiliano Bonomi authored
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- Sep 13, 2012
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Giovanni Bussi authored
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- Aug 16, 2012
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Giovanni Bussi authored
It was still consistent with the older implementation (the one requiring addField()).
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- Aug 13, 2012
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Giovanni Bussi authored
So that it can be used for testing
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Giovanni Bussi authored
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Giovanni Bussi authored
While trying to use the new printField stuff for metadynamics I realized that it is simpler if one does not need to explicitly declare which fields will be printed.
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- Aug 07, 2012
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Giovanni Bussi authored
I also fixed the formats in two regtests
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Giovanni Bussi authored
I added a class for reading (PlumedIFile), fixed a few problems in the PlumedOFile, improved documentation. Still it is not completely tested.
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- Aug 01, 2012
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Giovanni Bussi authored
File is "linked" to the action, so that it imports properties such as the communicator etc.
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- Jul 30, 2012
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Giovanni Bussi authored
Documentation is still a bit poor. I used it to replace the Log implementation and also for in the GenericPrint class. In the log, this implies a small change (FIELDS line is written in also in the log). I tried to make everything so that regtests are not affected. Only, change, now the rt17 (using _ROTATE) works correctly, writing field names as they are updated.
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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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Giovanni Bussi authored
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- Jul 26, 2012
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Giovanni Bussi authored
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Giovanni Bussi authored
I try to use forward declaration as much as possible to decrease compilation dependencies
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Giovanni Bussi authored
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Giovanni Bussi authored
The proper way to disambiguate with STL is to use std:: namespace
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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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Giovanni Bussi authored
Let's try to keep consistent names
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Giovanni Bussi authored
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Giovanni Bussi authored
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Gareth Tribello authored
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Gareth Tribello authored
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- Jul 25, 2012
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Giovanni Bussi authored
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Giovanni Bussi authored
The two indexes can be of different type.
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- Jul 24, 2012
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
to allow the bias-exchange like patterns
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Carlo Camilloni authored
of setting the seed from the plumed.dat files. iy=0 in Random.cpp
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- Jul 23, 2012
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Carlo Camilloni authored
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Massimiliano Bonomi authored
Fixed derivatives for Ghost Atoms. At least I hope so. Is there a way to to numerical derivatives of ghost atoms? If not, we need it!!! Max
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Carlo Camilloni authored
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