- Dec 05, 2011
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Giovanni Bussi authored
Small change in the mani flow. Now, after the backward loop to apply forces, there is another forward loop calling "update()". update() should be used to dump/analyse data, and/or to modify a biasing potential (e.g. in metadynamics or tamd). Also, since it is called after full calculation, analysis tools could access to more quantities (e.g.: forces on a specific CV have been already computed and could be dumped).
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Giovanni Bussi authored
The rationale is to avoid duplicate lines in the COLVAR file when an exchange is attempted in replica exchange. Still, this solution is not totally satisfactory. I think we should add another virtual method (maybe update()) to be used for printing, accumulating statistics, and e.g. for updating HILLS.
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- Jul 19, 2011
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Giovanni Bussi authored
This option allows to regularly change the argument printed by PRINT. Notice that it does not write the correct header, and it is here ONLY for trying the requestArguments() feature. When we will have a real function/bias using that feature, we can remove this crazy option
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- Jul 15, 2011
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Giovanni Bussi authored
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- Jul 13, 2011
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Giovanni Bussi authored
I try to clean up a bit the file names. All the .cpp corresponding to input directives are now prefixed with the category of the directive (it was already like this for Colvar*, Bias* and Function*)
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- Jul 02, 2011
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Giovanni Bussi authored
Added full documentation for all directives. I also made some small fix to manuals
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- Jun 30, 2011
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Giovanni Bussi authored
I overloaded fopen and fclose inside an Action in such a manner that a list of open files is kept. This allows to flush them implicitely, without requiring people to write an explicit flush() method.
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Giovanni Bussi authored
Removed several not-necessary inclusions
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- Jun 16, 2011
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Giovanni Bussi authored
This is the draft version that I prepared and that we will use as a starting point. Still it is a bit dirty, and I will try to improve documentation and delete unused routines
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