Comments (2)
Mosaic is a basic package and is essentially dedicated to interfacing with the Mosaic data model. As such it lacks a lot of functionalities beyond storing MD data in-memory and retrieving that data. The lacking methods that MDANSE currently uses are:
- Universe.setFromTrajectory()
- Universe.contiguousObjectConfiguration()
- exchanging coordinates between real and box
- Collection.normalizingTransformation()
- MMTK.Transformations
- MMTK.Trajectory.RigidBodyTrajectory
- MMTK.Collections.Collection (the object as a collection of atom/molecule object could perhaps be substituted by mosaic.Fragment, but this lacks the required methods like centerOfMass)
MMTK.NucleicAcids
andMMTK.Proteins
(have to be specified using the generalmosaic.Fragment
)
Mosaic handles writing trajectories into file very differently than MMTK, so all Trajectory Jobs will have to be rewritten.
from mdanse.
This will not be used, instead the replacement for MMTK will be bespoke, as detailed in #64.
from mdanse.
Related Issues (20)
- [BUG] Atom transmutation
- [BUG] Documentation of Radius Of Gyration does not agree with the code
- [BUG] Check that the documentation and code for the analysis jobs are consistent and correct
- [BUG] Update the information panel data in the actions tab
- [BUG] Why does the DOS go less then zero and why do they have negative frequencies? HOT 2
- Update DOS documentation
- [ENHANCEMENT] Preview for Configurator outputs
- [BUG] Problems starting MDANSE_GUI on openSUSE with Wayland
- [ENHANCEMENT] LAMMPS converter unit specification
- [BUG] On Mac `File -> Open` in top-bar, not GUI bar
- [BUG] Unusual RDF result in pair distribution function job. HOT 1
- [ENHANCEMENT] change correlation function so that the number of configurations used to determine the average is the same for all times HOT 2
- [ENHANCEMENT] Phonon dispersion/dynamical matrix calculation
- [BUG] Unexpected normalisation of DOS results HOT 2
- [ENHANCEMENT] Temperature calculation on conversion HOT 1
- [ENHANCEMENT] DASK and MDANSE
- [ENHANCEMENT] Q vector generation: path in reciprocal space
- [BUG] DISF calculation: CPU usage cannot be controlled
- [BUG] Job trajectory widgets open up in its own windows
- [BUG] Numerical derivatives test: inaccuracies for some cases HOT 2
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