- Aug 06, 2015
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Michele Ceriotti authored
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- Jul 07, 2015
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Gareth Tribello authored
I also fixed made the data collecting class is aware if we are calculating a distance. If it knows that we are trying to calculate a distnace it returns something with which it can calculate a distance and not the position stored by COLLECT_FRAMES. I am not sure this is necessary and if it will be ever used but I guess it is better to be safe than sorry
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Gareth Tribello authored
You can now use COLLECT_FRAMES to collect pdb data from the trajectory and output a pdb file that contains the underlying atomic coordinates in pdb format even if you are not using the rmsd distance to measure the dissimilarity matrix for dimensionality reduction. Also fixed a number of bugs.
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- Jul 06, 2015
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Gareth Tribello authored
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- Jul 05, 2015
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Gareth Tribello authored
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- Jul 04, 2015
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Gareth Tribello authored
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Gareth Tribello authored
These classes are no longer necessary or useful in fact they were just confusing.
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Gareth Tribello authored
These classes are no longer necessary or useful in fact they were just confusing.
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Gareth Tribello authored
The data is now passed via a pdb object. This means we can now use the same infractructure for setting up the ReferenceConfiguration as we use in setting up the ReferenceConfigurations in paths and so on. Projections meanwhile are attached to the ReferenceConfigurations when they are required for printing. So now a reference configuration can be the pair of objects - i.e. the projections and the high dimensional configuration.
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- Jul 03, 2015
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Gareth Tribello authored
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- Jul 02, 2015
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
I have moved mds from the analysis module to a separate dimred module as I think it is best to keep this with the other dimensionality reduction algorithms. It is now default off though
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Gareth Tribello authored
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Gareth Tribello authored
The old analysis class was reaching a stage where it was not fit for purpose. This is thus a total redesign in order to allow us to write better algorithms for dimensionality reduction that are flexible and easy for users to use. I have removed some functionality with this commit but I will re add it in subsequent commits Also added information on analysis classes to developer documentation
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- Jul 01, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Jun 30, 2015
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Gareth Tribello authored
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- Jun 26, 2015
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
[makedoc]
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- Jun 24, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
I did it only when using the advanced syntax (SWITCH={...}). I changed the input in some regtests to comply with this change.
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- Jun 22, 2015
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Gareth Tribello authored
(cherry picked from commit b6ea36c1)
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Gareth Tribello authored
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- Jun 18, 2015
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Giovanni Bussi authored
Actually, this was a workaround I found on the web for MSC, but looking at the code I don't think it should work. Probably, it has never been tested, so better remove it.
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Giovanni Bussi authored
Now all the steps are guided
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
@gtribello please check
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- Jun 17, 2015
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Gareth Tribello authored
Chnages were made in a number of places to (a) ensure that this functionality was available in a large number of multicolvars and (b) to prevent duplication of functionality between the new vessels for the maximum and minimum and the old colvars for calculating functions of all the multicolvars
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Giovanni Bussi authored
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Giovanni Bussi authored
I removed the NOPBC key from manual (it is not used) [makedoc]
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Giovanni Bussi authored
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- Jun 12, 2015
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Gareth Tribello authored
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