Greg Landrum
87786c08b5
Merge branch 'master' into modern_cxx
...
# Conflicts:
# .travis.yml
# Code/GraphMol/FileParsers/MolFileParser.cpp
# Code/GraphMol/FileParsers/MolFileStereochem.cpp
# Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp
# Code/GraphMol/MolAlign/testMolAlign.cpp
# Code/GraphMol/MolDraw2D/MolDraw2D.cpp
# Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp
# Code/GraphMol/QueryOps.cpp
# Code/GraphMol/ROMol.cpp
# Code/GraphMol/SmilesParse/test.cpp
# Code/GraphMol/Trajectory/Trajectory.cpp
# Code/GraphMol/Wrap/Atom.cpp
# Code/GraphMol/Wrap/Bond.cpp
# Code/GraphMol/new_canon.cpp
# Code/RDGeneral/testDict.cpp
# Code/SimDivPickers/Wrap/MaxMinPicker.cpp
2017-10-05 05:58:38 +02:00
Brian Kelley
7488840ac4
Fix/urange check ( #1506 )
...
* Fixes atom documentation
* Fixes #1461
This is a complicated one. Basically URANGE_CHECK when
used on unsigned integers has a problem when the size of
the range it’s checking is 0. The standard operations is
to check
URANGE(num, size-1)
Which (for unsigned integers) obviously rolls over.
This fixes all usage cases to be
URANGE(num+1, size)
And fixes the bugs found. (addBond and the mmff tests)
* Fixes #1461 - Updates URANGE_CHECK to be 0<=x<hi
2017-09-11 21:17:33 +02:00
Greg Landrum
f6ced134f0
a number of other small changes from manually reviewing the PR
2017-04-22 17:24:57 +02:00
Greg Landrum
915cf08faa
run clang-format with c++-11 style over that
2017-04-22 17:19:10 +02:00
Greg Landrum
7c0bb0b743
clang-tidy output
2017-04-22 17:09:24 +02:00
Matt Swain
450cedae01
Fix URANGE_CHECK in Trajectory
...
Avoid subtracting 1 from an unsigned int that can be zero
2016-11-15 13:45:32 +00:00
Paolo Tosco
a286112cbe
Java wrappers for Trajectory/Snapshot objects ( #977 )
...
* - started SWIG wrapping of Trajectory code
* - work in progress
* - wip
* - wip
* - WIP on TrajectoryTests.java
* - WIP
* - WIP
* - TrajectoryTests.java completed
* - reverted file modified my accident
2016-07-20 22:51:01 -04:00
Paolo Tosco
2b3a818f84
- removed the dependency on Trajectory from ROMol and ForceField
2016-05-11 19:37:09 +01:00
Paolo Tosco
8b5176f8c9
- initial work to put the Trajectory code into a separate object
2016-05-09 19:05:15 +01:00
