- Dec 17, 2018
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Giovanni Bussi authored
@tetsuyamorishita Regtests See #422
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- Mar 11, 2015
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Giovanni Bussi authored
Tutorial files are now stored as directories, making merge easier. [makedoc]
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- Apr 19, 2013
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Gareth Tribello authored
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- Feb 09, 2012
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Giovanni Bussi authored
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- Jan 11, 2012
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Giovanni Bussi authored
They are in a directory regtest. See regtest/README file for some documentation. Presently they just work with simplemd, but we should at some point implement a driver and allow testing directly from the driver
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- Jun 17, 2011
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Giovanni Bussi authored
Implementation of periodicity as we discussed at the meeting. In the constructor of a collective variable or function is it possible to declare, for each value, if it is periodic or not. E.g., torsions will be periodic, distances not. The difference between two values (hypothetically, a stored value and the present one) can than be computed automatically using a Value::difference() method. If difference() is called for undeclared values, an error is raised. Thus, functions of unpredictable periodicity (e.g. MATHEVAL) should allow the user to specify the periodicity (or the non-periodicity) in the input line. See how I implemented the setting of periodicity in the available Colvars. The syntax is a bit baroque (I will probably simplify it), but it seems to work. I also added a check on the fact that two labels can not be equal.
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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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