AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
stable
| Rev | Line | |
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| [3493da] | 1 | bin-start
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| 2 | bin-width
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| 3 | bin-end
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| 4 | output-file
|
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| 5 | bin-output-file
|
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| 6 | periodic
|
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| 7 | elements
|
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| 8 | position
|
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| 9 | molecule-by-id
|
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| 10 | add-atom
|
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| 11 | domain-position
|
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| 12 | change-element
|
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| 13 | rotate-around-origin
|
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| 14 | save-selected-atoms
|
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| 15 | translate-atoms
|
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| 16 | bond-table
|
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| 17 | element-db
|
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| 18 | fastparsing
|
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| 19 | actionname
|
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| 20 | set-random-number-distribution
|
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| 21 | random-number-distribution-parameters
|
|---|
| 22 | set-random-number-engine
|
|---|
| 23 | random-number-engine-parameters
|
|---|
| 24 | verbose
|
|---|
| 25 | fragment-molecule
|
|---|
| 26 | distance
|
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| 27 | order
|
|---|
| 28 | depth-first-search
|
|---|
| 29 | bond-file
|
|---|
| 30 | skiplines
|
|---|
| 31 | offset
|
|---|
| 32 | change-molname
|
|---|
| 33 | copy-molecule
|
|---|
| 34 | fill-void
|
|---|
| 35 | distances
|
|---|
| 36 | distance-to-molecule
|
|---|
| 37 | random-atom-displacement
|
|---|
| 38 | random-molecule-displacement
|
|---|
| 39 | distance-to-boundary
|
|---|
| 40 | DoRotate
|
|---|
| 41 | fill-molecule
|
|---|
| 42 | MaxDistance
|
|---|
| 43 | start-step
|
|---|
| 44 | interpolation-steps
|
|---|
| 45 | end-step
|
|---|
| 46 | id-mapping
|
|---|
| 47 | load
|
|---|
| 48 | rotate-around-self
|
|---|
| 49 | axis
|
|---|
| 50 | rotate-to-principal-axis-system
|
|---|
| 51 | save-adjacency
|
|---|
| 52 | save-bonds
|
|---|
| 53 | save-selected-molecules
|
|---|
| 54 | save-temperature
|
|---|
| 55 | suspend-in-water
|
|---|
| 56 | verlet-integration
|
|---|
| 57 | deltat
|
|---|
| 58 | MDSteps
|
|---|
| 59 | keep-fixed-CenterOfMass
|
|---|
| 60 | parse-tremolo-potentials
|
|---|
| 61 | set-mpqc-parameters
|
|---|
| 62 | set-output
|
|---|
| 63 | set-tremolo-atomdata
|
|---|
| 64 | select-atoms-inside-cuboid
|
|---|
| 65 | angle-x
|
|---|
| 66 | angle-y
|
|---|
| 67 | angle-z
|
|---|
| 68 | select-atoms-inside-sphere
|
|---|
| 69 | select-atom-by-element
|
|---|
| 70 | select-atom-by-id
|
|---|
| 71 | select-molecules-by-formula
|
|---|
| 72 | select-molecule-by-id
|
|---|
| 73 | select-molecules-by-name
|
|---|
| 74 | select-molecule-by-order
|
|---|
| 75 | unselect-atoms-inside-cuboid
|
|---|
| 76 | unselect-atoms-inside-sphere
|
|---|
| 77 | unselect-atom-by-element
|
|---|
| 78 | unselect-atom-by-id
|
|---|
| 79 | unselect-molecules-by-formula
|
|---|
| 80 | unselect-molecule-by-id
|
|---|
| 81 | unselect-molecules-by-name
|
|---|
| 82 | unselect-molecule-by-order
|
|---|
| 83 | convex-file
|
|---|
| 84 | nonconvex-file
|
|---|
| 85 | nonconvex-envelope
|
|---|
| 86 | add-empty-boundary
|
|---|
| 87 | center-in-box
|
|---|
| 88 | change-box
|
|---|
| 89 | input
|
|---|
| [072f0e] | 90 | output-as
|
|---|
| [3493da] | 91 | repeat-box
|
|---|
| 92 | scale-box
|
|---|
| 93 | default-molname
|
|---|
| 94 | set-world-time
|
|---|
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