- 08 Jul, 2021 1 commit
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Kai Sellschopp authored
fixed bug in sideChainGen that caused a RuntimeWarning, when the sidechain direction was parallel to the z-axis
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- 05 Feb, 2021 1 commit
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Kai Sellschopp authored
fixed a bug that produced an error, when no surface atoms were selected with a string in a boundary condition
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- 14 Jan, 2021 3 commits
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Kai Sellschopp authored
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Kai Sellschopp authored
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Kai Sellschopp authored
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- 12 Jan, 2021 1 commit
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Kai Sellschopp authored
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- 06 Jan, 2021 1 commit
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Kai Sellschopp authored
changed implementation of the fps algorithm to calculate distances on-the-fly at each step in order to save memory usage
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- 14 Dec, 2020 5 commits
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Kai Sellschopp authored
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Kai Sellschopp authored
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Kai Sellschopp authored
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Kai Sellschopp authored
some rearranging and cleanup to make the new CodeRed the main one, old files are kept for the moment for easy code reuse if needed
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Kai Sellschopp authored
red() includes keywords for SOAP now; own methods for structure assembly from combinations and vice versa
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- 24 Nov, 2020 1 commit
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Kai Sellschopp authored
Handling of big combination arrays improved: boundary conditions are checked chunkwise, and the progress bar is updated more often.
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- 19 Nov, 2020 1 commit
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Kai Sellschopp authored
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- 18 Nov, 2020 2 commits
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Kai Sellschopp authored
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Kai Sellschopp authored
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- 17 Nov, 2020 1 commit
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Kai Sellschopp authored
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- 16 Nov, 2020 1 commit
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Kai Sellschopp authored
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- 13 Nov, 2020 2 commits
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Kai Sellschopp authored
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Kai Sellschopp authored
structures are saved without the surface now, which makes some things easier; side chain generation is separated from the reduction part; first modifications of the reduction part to work with arbitrary representations and selection algorithms
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- 11 Sep, 2020 1 commit
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Kai Sellschopp authored
side chain generation works properly now and is included as a red(...) method; error in angle boundary conditions fixed, and nearest neighbour selection included; codered specific exceptions added
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- 24 Aug, 2020 1 commit
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Kai Sellschopp authored
added module with farthest point sampling methods; so far the approximate greedy method and the exact brute-force method are implemented.
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- 29 Jul, 2020 1 commit
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Kai Sellschopp authored
added a min_dist check for the side chains, so they don't overlap with themselves or other atoms. the point in the code where this is done can be improved though...
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- 28 Jul, 2020 2 commits
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Kai Sellschopp authored
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Kai Sellschopp authored
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- 22 Apr, 2020 1 commit
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Kai Sellschopp authored
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- 06 Apr, 2020 1 commit
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Kai Sellschopp authored
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- 27 Mar, 2020 1 commit
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Kai Sellschopp authored
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- 26 Mar, 2020 1 commit
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Kai Sellschopp authored
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- 25 Mar, 2020 1 commit
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Kai Sellschopp authored
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- 23 Mar, 2020 1 commit
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Kai Sellschopp authored
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- 09 Mar, 2020 1 commit
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Kai Sellschopp authored
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- 27 Feb, 2020 3 commits
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Kai Sellschopp authored
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Kai Sellschopp authored
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Kai Sellschopp authored
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- 25 Feb, 2020 2 commits
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Kai Sellschopp authored
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Kai Sellschopp authored
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- 24 Feb, 2020 2 commits
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Kai Sellschopp authored
codered object can find the positions associated with a boundary condition now and check the different boundary conditions
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Kai Sellschopp authored
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- 20 Feb, 2020 1 commit
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Kai Sellschopp authored
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