marrink-lab MDVoxelSegmentation issues

marrink-lab / MDVoxelSegmentation

A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.

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issues

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hyperres new implementation does not work as well on the acyl chains

#131 BartBruininks opened 7 months ago
0
Something can go wrong in multiprocessing

#130 BartBruininks opened 7 months ago
1
Unable to cluster proteins

#129 csbrasnett opened 1 year ago
1
elongates the last from in the plotting

#128 BartBruininks closed 1 year ago
0
Periodic floor

#127 BartBruininks closed 1 year ago
0
The last frame of the plotting should be drawn up to the final ts + 1 as we would like to see a bar

#126 BartBruininks opened 1 year ago
0
Allow for also writing the lipid assemblies, not leaflets (e.g. bilayers instead of leaflets)

#125 BartBruininks opened 1 year ago
0
MDVoxelSegmentation gives artifacts when not all atoms lie in the box since

#124 BartBruininks closed 1 year ago
1
Atom positions now reassigned to actual voxels after voxel assignment.

#123 BartBruininks closed 2 years ago
0
flip flop example

#122 BartBruininks closed 2 years ago
0
Counting flip-flops in stacked bilayer

#121 shakhawath closed 2 years ago
7
Merge pull request #119 from marrink-lab/development

#120 BartBruininks closed 2 years ago
0
Long time support 1.1.5

#119 BartBruininks closed 2 years ago
0
The pip install does not include the example input files

#118 BartBruininks closed 2 years ago
1
Remove messages and double cluster db

#117 AlbertThie closed 2 years ago
0
remove print and fix zero assignment error

#116 AlbertThie closed 2 years ago
0
Fix zero cluster not assigned as zero

#115 AlbertThie closed 2 years ago
1
sorting+max segments works as intended now in plotting

#114 BartBruininks closed 2 years ago
0
Simple connected components and force segmentation

#113 BartBruininks opened 2 years ago
1
Lipids assigned to different segments should be unsegmented

#112 BartBruininks opened 2 years ago
0
listing on MDAnalysis' "used by" page?

#111 orbeckst closed 2 years ago
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Force segmentation using a fast and smart voxel based approach

#110 BartBruininks opened 3 years ago
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New plots

#109 BartBruininks closed 3 years ago
0
Fixes water pores import error

#108 BartBruininks closed 3 years ago
0
fixes recursion depth 0 error

#107 BartBruininks closed 3 years ago
0
Some IOL for final release, no changes in results

#106 BartBruininks closed 3 years ago
0
Makes the error more clear when there is an empty headgroup selection.

#105 BartBruininks closed 3 years ago
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Make PBC optional

#104 BartBruininks opened 4 years ago
0
Connected components

#103 BartBruininks closed 4 years ago
0
Upgrades VMD visualization file

#102 BartBruininks closed 4 years ago
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Removes old examples

#101 BartBruininks closed 4 years ago
0
Changes all clustering in filenames and metadata to segmentation.

#100 BartBruininks closed 4 years ago
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Finaljackardfixed

#99 AlbertThie closed 4 years ago
0
Arg leaflets

#98 BartBruininks closed 4 years ago
0
fixes running the argparser on import

#97 BartBruininks closed 4 years ago
0
Packaging

#96 BartBruininks closed 4 years ago
0
Settest bug

#95 BartBruininks closed 4 years ago
1
Jackard index

#94 AlbertThie closed 4 years ago
0
Pbc

#93 Tsjerk closed 4 years ago
0
Fixes empty 0 and forces a sort on a set in settest

#92 BartBruininks closed 4 years ago
0
Fixes a leftovers bug and another selection bug in force clustering

#91 BartBruininks closed 4 years ago
0
Handle replacement priority in multiple cluster split

#90 AlbertThie opened 4 years ago
0
Pore detection alpha

#89 BartBruininks closed 4 years ago
0
Pore image

#88 BartBruininks closed 4 years ago
0
Plasma membrane image

#87 BartBruininks closed 4 years ago
0
update readme

#86 BartBruininks closed 4 years ago
0
Multithreaded leaflet clustering upgrade

#85 BartBruininks opened 4 years ago
0
Write a GPU accelerated version for clustering.pt and leaflets.py

#84 BartBruininks opened 4 years ago
0
Make a multithreaded single frame implementation

#83 BartBruininks opened 4 years ago
0
Writing tests

#82 BartBruininks opened 4 years ago
0