- Jul 30, 2019
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Giovanni Bussi authored
cppcheck warnings
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- Jan 11, 2019
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Travis CI User authored
This commit contains changes automatically generated by plumedbot on Travis-ci.
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- Dec 14, 2018
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Gareth Tribello authored
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- Jul 26, 2018
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Giovanni Bussi authored
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- May 11, 2017
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Gareth Tribello authored
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- Nov 13, 2016
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
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- Nov 12, 2016
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Gareth Tribello authored
Also tidied up how STRIDE and USE_ALL_DATA works for analysis objects. Now everything works in a manner similar to GRID
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- Oct 30, 2016
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Gareth Tribello authored
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- Aug 27, 2016
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Gareth Tribello 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 04, 2015
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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 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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