 Alexander Rose
|
cb1f52a8f4
index-pairs bonds fixes & improvements, better cif-core bond handling
|
%!s(int64=4) %!d(string=hai) anos |
|
David Sehnal
|
23b1426567
fix computeIntraUnitBonds from IndexPairBonds
|
%!s(int64=4) %!d(string=hai) anos |
|
JonStargaryen
|
58e0ba016e
rename to atoms/chem_comp and bonds/chem_comp
|
%!s(int64=4) %!d(string=hai) anos |
|
Alexander Rose
|
61c63df9e9
ignore H-H index-pair bonds
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
a59f6546c5
more comp_id fixes
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
bb7d3e075c
change comp_id to be atom property to support micro heterogeneity
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
697e9986b4
can't ignore atoms with zero occupancy
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
b1ca98e945
ignore atoms with zero occupancy for bond computation
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
37ae274fb6
force bond compute for sequence positions with micro-heterogeneity
|
%!s(int64=5) %!d(string=hai) anos |
|
David Sehnal
|
fb0634a0f4
added semicolons to linting rules
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
5a8fd6d518
beter symmetry handling in index-pair bonds
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
a1b2de16a3
removed console.log
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
2a925cdd6a
tweaked bond calc
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
c833598c26
improved computing of covalent bonds with hydrogen
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
7a64334261
split mmcif parser into basic part and properties
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
94ef9f4dbe
struct_conn refactoring
|
%!s(int64=5) %!d(string=hai) anos |
|
David Sehnal
|
c0236650f0
mol-model: struct conn bonds fix
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
bfd9595c1c
avoid adding bonds multiple times
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
31e2cc5f07
add index-pair bond provider
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
5f8a4b6be4
better types for IntAdjacencyGraph and GridLookup3D
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
9fb65f46a1
wip, bond compute todos
|
%!s(int64=5) %!d(string=hai) anos |
|
Alexander Rose
|
48a75927f6
renamed 'link' to 'bond' as appropriate
|
%!s(int64=5) %!d(string=hai) anos |
|
David Sehnal
|
565a5ed92e
Added InterUnitLinks and renamed "bonds" to "links"
|
%!s(int64=7) %!d(string=hai) anos |
|
David Sehnal
|
369ff8e54c
Added IntGraph and using it for IntraUnitBonds
|
%!s(int64=7) %!d(string=hai) anos |
|
David Sehnal
|
422dd10aa5
Mol-script parser
|
%!s(int64=7) %!d(string=hai) anos |
|
David Sehnal
|
ba2a4f3a99
More refactoring of mol-model
|
%!s(int64=7) %!d(string=hai) anos |
|
David Sehnal
|
efa5ef1bd5
IntraUnitBonds and other stuff
|
%!s(int64=7) %!d(string=hai) anos |
